Program parameters : Bond tolerance (A) : ( 0.350) Bond deviation tolerance (A) : ( 0.050) Large range for bond lengths (A) : ( 0.070) Large range for bond angles (d) : ( 8.000) Large range for dihedrals (d) : ( 15.000) Large range for impropers (d) : ( 8.000) Improper deviation tolerance (d) : ( 8.000) Flat improper cut-off (d) : ( 15.000) Max distance to a flat plane (A) : ( 0.050) Reading PDB file ... > (COMPND R13 3-METHYL-7-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO- NAPHTHALEN-2-YL) -OCTA-2,4,6-TRIENOIC ACID) > (REMARK R13 Part of HIC-Up: http://xray.bmc.uu.se/hicup) > (REMARK R13 Extracted from PDB file pdb2cbs.ent) > (REMARK R13 Formula C23 H30 O2) Formula : (R13 C23 H30 O2) > (REMARK R13 Nr of non-hydrogen atoms 25) > (REMARK R13 Eigen-values covariance X/Y/Z 571.2 48.5 8.8) > (REMARK R13 Residue type R13) > (REMARK R13 Residue name 6491) > (REMARK R13 Original residue name (for O) $200) > (REMARK R13 RESOLUTION. 2.10 ANGSTROMS.) > (REMARK R13 occurs in 0 other PDB entries) > (REMARK R13) Using residue : (R13) Identifier : ( 6491) Segment ID : ( ) Using formula : ( C23 H30 O2) Element ? | C| Carbon | 6 23 Element ? | H| Hydrogen | 1 30 Element ? | O| Oxygen | 8 2 Atom # 1 = C1 @ 1.533 -0.621 -4.068 1.00 20.00 Atom # 2 = C2 @ 0.892 -1.234 -5.311 1.00 20.00 Atom # 3 = C3 @ -0.093 -0.216 -5.898 1.00 20.00 Atom # 4 = C4 @ -1.283 -0.095 -4.950 1.00 20.00 Atom # 5 = C5 @ -0.815 0.160 -3.540 1.00 20.00 Atom # 6 = C6 @ -1.744 0.663 -2.634 1.00 20.00 Atom # 7 = C7 @ -1.392 0.907 -1.328 1.00 20.00 Atom # 8 = C8 @ -0.084 0.647 -0.904 1.00 20.00 Atom # 9 = C9 @ 0.846 0.151 -1.819 1.00 20.00 Atom # 10 = C10 @ 0.477 -0.092 -3.132 1.00 20.00 Atom # 11 = C11 @ 0.308 0.900 0.489 1.00 20.00 Atom # 12 = C12 @ -0.322 0.254 1.498 1.00 20.00 Atom # 13 = C13 @ 0.133 0.402 2.823 1.00 20.00 Atom # 14 = C14 @ -0.427 -0.332 3.822 1.00 20.00 Atom # 15 = C15 @ 0.027 -0.185 5.145 1.00 20.00 Atom # 16 = C16 @ -0.534 -0.920 6.144 1.00 20.00 Atom # 17 = C17 @ -0.360 -0.531 7.489 1.00 20.00 Atom # 18 = C18 @ -2.091 -1.394 -4.985 1.00 20.00 Atom # 19 = C19 @ -2.173 1.063 -5.404 1.00 20.00 Atom # 20 = C20 @ 2.453 0.526 -4.489 1.00 20.00 Atom # 21 = C21 @ 2.356 -1.689 -3.346 1.00 20.00 Atom # 22 = C22 @ 1.413 1.879 0.795 1.00 20.00 Atom # 23 = C23 @ 1.137 0.785 5.456 1.00 20.00 Atom # 24 = O1 @ 0.185 0.524 7.752 1.00 20.00 Atom # 25 = O2 @ -0.799 -1.330 8.485 1.00 20.00 > (REMARK R13 ENDHET) Nr of atoms read : ( 25) Nr of extra examples : ( 0) Expected formula : ( C23 H30 O2) Observed formula : (C23 O2) Element | H| Expected 30 | Observed 0 Element | C| Expected 23 | Observed 23 Element | O| Expected 2 | Observed 2 Expected and observed formulae agree (ignoring any hydrogens) ! Looking for bonded atoms ... Bond C1 - C2 = 1.527 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.53 (devn. 0.00) For: C-C single; range 1.49-1.54 Bond C1 - C10 = 1.507 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.53 (devn. 0.02) For: C-C single; range 1.49-1.54 Bond C1 - C20 = 1.529 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.53 (devn. 0.00) For: C-C single; range 1.49-1.54 Bond C1 - C21 = 1.529 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.53 (devn. 0.00) For: C-C single; range 1.49-1.54 Bond C2 - C3 = 1.533 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.53 (devn. 0.00) For: C-C single; range 1.49-1.54 Bond C3 - C4 = 1.526 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.53 (devn. 0.00) For: C-C single; range 1.49-1.54 Bond C4 - C5 = 1.507 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.53 (devn. 0.02) For: C-C single; range 1.49-1.54 Bond C4 - C18 = 1.530 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.53 (devn. 0.00) For: C-C single; range 1.49-1.54 Bond C4 - C19 = 1.529 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.53 (devn. 0.00) For: C-C single; range 1.49-1.54 Bond C5 - C6 = 1.392 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.39 (devn. 0.00) For: C-C aromatic or near two triple bonds; range 1.373-1.395 Bond C5 - C10 = 1.378 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.39 (devn. 0.01) For: C-C aromatic or near two triple bonds; range 1.373-1.395 Bond C6 - C7 = 1.374 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.39 (devn. 0.02) For: C-C aromatic or near two triple bonds; range 1.373-1.395 Bond C7 - C8 = 1.399 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.39 (devn. 0.01) For: C-C aromatic or near two triple bonds; range 1.373-1.395 Bond C8 - C9 = 1.396 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.39 (devn. 0.01) For: C-C aromatic or near two triple bonds; range 1.373-1.395 Bond C8 - C11 = 1.469 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.44 (devn. 0.03) For: C-C single shortened; range 1.421-1.46 Bond C9 - C10 = 1.385 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.39 (devn. 0.00) For: C-C aromatic or near two triple bonds; range 1.373-1.395 Bond C11 - C12 = 1.354 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.34 (devn. 0.01) For: C-C double or partial triple; range 1.309-1.337 Bond C11 - C22 = 1.508 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.53 (devn. 0.02) For: C-C single; range 1.49-1.54 Bond C12 - C13 = 1.409 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.39 (devn. 0.02) For: C-C aromatic or near two triple bonds; range 1.373-1.395 Bond C13 - C14 = 1.360 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.34 (devn. 0.02) For: C-C double or partial triple; range 1.309-1.337 Bond C14 - C15 = 1.406 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.39 (devn. 0.02) For: C-C aromatic or near two triple bonds; range 1.373-1.395 Bond C15 - C16 = 1.361 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.34 (devn. 0.02) For: C-C double or partial triple; range 1.309-1.337 Bond C15 - C23 = 1.507 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.53 (devn. 0.02) For: C-C single; range 1.49-1.54 Bond C16 - C17 = 1.411 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.39 (devn. 0.02) For: C-C aromatic or near two triple bonds; range 1.373-1.395 Bond C17 - O1 = 1.216 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.24 (devn. 0.02) For: C-O double; range 1.23-1.26 Bond C17 - O2 = 1.350 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.36 (devn. 0.01) For: C-O partial double Nr of bonds found : ( 26) Generating neighbour lists ... Trying to guess number of hydrogens ... Minimum C-C single bond (A) : ( 1.480) Minimum C-C double bond (A) : ( 1.280) Minimum C-N single bond (A) : ( 1.400) Minimum C-N double bond (A) : ( 1.200) Minimum C-O single bond (A) : ( 1.300) Minimum C-S single bond (A) : ( 1.770) Carbon C1 Nbrs: 4 ~Hs: 0 Carbon C2 Nbrs: 2 ~Hs: 2 Carbon C3 Nbrs: 2 ~Hs: 2 Carbon C4 Nbrs: 4 ~Hs: 0 Carbon C5 Nbrs: 3 ~Hs: 0 Carbon C6 Nbrs: 2 ~Hs: 1 Carbon C7 Nbrs: 2 ~Hs: 1 Carbon C8 Nbrs: 3 ~Hs: 0 Carbon C9 Nbrs: 2 ~Hs: 1 Carbon C10 Nbrs: 3 ~Hs: 0 Carbon C11 Nbrs: 3 ~Hs: 0 Carbon C12 Nbrs: 2 ~Hs: 1 Carbon C13 Nbrs: 2 ~Hs: 1 Carbon C14 Nbrs: 2 ~Hs: 1 Carbon C15 Nbrs: 3 ~Hs: 0 Carbon C16 Nbrs: 2 ~Hs: 1 Carbon C17 Nbrs: 3 ~Hs: 0 Carbon C18 Nbrs: 1 ~Hs: 3 Carbon C19 Nbrs: 1 ~Hs: 3 Carbon C20 Nbrs: 1 ~Hs: 3 Carbon C21 Nbrs: 1 ~Hs: 3 Carbon C22 Nbrs: 1 ~Hs: 3 Carbon C23 Nbrs: 1 ~Hs: 3 Oxygen O1 Nbrs: 1 ~Hs: 0 Oxygen O2 Nbrs: 1 ~Hs: 1 Est. total nr of hydrogens : ( 30) Looking for angles ... AtmJ AtmI AtmK Angle ---- ---- ---- ----- C2 C1 C10 110.63 C2 C1 C20 109.24 C2 C1 C21 109.26 C10 C1 C20 109.22 C10 C1 C21 109.21 C20 C1 C21 109.26 C1 C2 C3 108.35 C2 C3 C4 108.40 C3 C4 C5 110.63 C3 C4 C18 109.28 C3 C4 C19 109.23 C5 C4 C18 109.20 C5 C4 C19 109.28 C18 C4 C19 109.19 C4 C5 C6 117.57 C4 C5 C10 122.48 C6 C5 C10 119.94 C5 C6 C7 120.78 C6 C7 C8 119.62 C7 C8 C9 119.35 C7 C8 C11 120.31 C9 C8 C11 120.33 C8 C9 C10 120.41 C1 C10 C5 122.50 C1 C10 C9 117.62 C5 C10 C9 119.88 C8 C11 C12 120.03 C8 C11 C22 119.99 C12 C11 C22 119.98 C11 C12 C13 120.04 C12 C13 C14 120.07 C13 C14 C15 120.10 C14 C15 C16 120.06 C14 C15 C23 119.95 C16 C15 C23 119.99 C15 C16 C17 119.99 C16 C17 O1 120.04 C16 C17 O2 120.00 O1 C17 O2 119.97 Looking for dihedrals (and planes) ... AtmK AtmI AtmJ AtmL Dihedral ---- ---- ---- ---- ------- C10 C1 C2 C3 51.22 C20 C1 C2 C3 -69.04 C21 C1 C2 C3 171.48 Flat ? C2 C1 C10 C5 -18.06 C2 C1 C10 C9 162.40 C20 C1 C10 C5 102.21 C20 C1 C10 C9 -77.33 C21 C1 C10 C5 -138.35 C21 C1 C10 C9 42.11 C1 C2 C3 C4 -69.90 C2 C3 C4 C5 51.20 C2 C3 C4 C18 -69.07 C2 C3 C4 C19 171.53 Flat ? C3 C4 C5 C6 162.31 C3 C4 C5 C10 -18.00 C18 C4 C5 C6 -77.37 C18 C4 C5 C10 102.32 C19 C4 C5 C6 42.01 C19 C4 C5 C10 -138.30 C4 C5 C6 C7 179.34 Flat ? C10 C5 C6 C7 -0.36 Flat ? C4 C5 C10 C1 1.06 Flat ? C4 C5 C10 C9 -179.41 Flat ? C6 C5 C10 C1 -179.26 Flat ? C6 C5 C10 C9 0.27 Flat ? C5 C6 C7 C8 0.02 Flat ? C6 C7 C8 C9 0.41 Flat ? C6 C7 C8 C11 -179.89 Flat ? C7 C8 C9 C10 -0.50 Flat ? C11 C8 C9 C10 179.80 Flat ? C7 C8 C11 C12 60.05 C7 C8 C11 C22 -119.98 C9 C8 C11 C12 -120.25 C9 C8 C11 C22 59.72 C8 C9 C10 C1 179.71 Flat ? C8 C9 C10 C5 0.16 Flat ? C8 C11 C12 C13 174.18 Flat ? C22 C11 C12 C13 -5.78 Flat ? C11 C12 C13 C14 -174.50 Flat ? C12 C13 C14 C15 179.98 Flat ? C13 C14 C15 C16 -180.00 Flat ? C13 C14 C15 C23 -0.11 Flat ? C14 C15 C16 C17 -162.52 C23 C15 C16 C17 17.60 C15 C16 C17 O1 6.73 Flat ? C15 C16 C17 O2 -173.29 Flat ? Looking for impropers (and planes) ... Atm* Nbr1 Nbr2 Nbr3 Improper ---- ---- ---- ---- -------- --- Atom with 4 or more non-H neighbours --- C1 C2 C10 C20 35.50 C1 C10 C20 C21 -35.72 C1 C20 C21 C2 35.57 C1 C21 C2 C10 -34.51 --- Atom with 4 or more non-H neighbours --- C4 C3 C5 C18 35.49 C4 C5 C18 C19 -35.72 C4 C18 C19 C3 35.56 C4 C19 C3 C5 -34.48 C5 C4 C6 C10 -0.17 C8 C7 C9 C11 -0.18 C10 C1 C5 C9 0.27 C11 C8 C12 C22 -0.02 C15 C14 C16 C23 -0.07 C17 C16 O1 O2 -0.01 Number of possible flat planes : ( 29) Looking for more planes ... Number of possible flat planes : ( 38) Expanding planes ... WARNING - Reset negative RMSD in LSQGJK : ( -5.526E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.068E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.549E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.461E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.300E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.048E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.708E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.818E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.301E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.837E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.005E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.517E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.324E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.080E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.301E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.940E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.082E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.274E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.446E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.818E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.301E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.933E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.959E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.191E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.080E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.082E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.818E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.068E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.708E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.398E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.404E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.239E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.203E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.398E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.816E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.134E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.292E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.463E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.203E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.522E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.852E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.395E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.239E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.097E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.628E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.120E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.288E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.372E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.629E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.001E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.120E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.173E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.006E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.675E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.056E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.603E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.629E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.890E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.173E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.789E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.694E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.213E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.006E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.826E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.200E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.836E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.213E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.836E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.865E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.109E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.152E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.039E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.287E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.611E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.781E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.005E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.082E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.819E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.784E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.816E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.572E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.376E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.372E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.815E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.890E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.848E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.789E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.626E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.819E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.080E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.301E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.976E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.781E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.050E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.535E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.211E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.777E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.068E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.708E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.239E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.463E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.628E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.120E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.307E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.836E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.790E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.132E-07) Removing non-unique planes ... Plane nr : ( 17) Nr of atoms : ( 6) WARNING - Reset negative RMSD in LSQGJK : ( -9.910E-08) RMSD to least-squares plane (A): ( 0.040) Atom Dist (A) C22 -0.006 C11 0.011 C12 0.076 C13 0.005 C8 -0.043 C14 -0.043 Plane nr : ( 23) Nr of atoms : ( 4) RMSD to least-squares plane (A): ( 0.034) Atom Dist (A) C15 -0.034 C16 0.034 C17 0.034 O2 -0.034 Plane nr : ( 29) Nr of atoms : ( 4) RMSD to least-squares plane (A): ( 0.000) Atom Dist (A) C17 0.000 C16 0.000 O1 0.000 O2 0.000 Plane nr : ( 30) Nr of atoms : ( 4) RMSD to least-squares plane (A): ( 0.054) Atom Dist (A) C2 -0.053 C1 -0.055 C3 0.054 C21 0.054 Plane nr : ( 31) Nr of atoms : ( 4) RMSD to least-squares plane (A): ( 0.054) Atom Dist (A) C3 0.052 C2 -0.053 C4 0.055 C19 -0.054 Plane nr : ( 34) Nr of atoms : ( 9) RMSD to least-squares plane (A): ( 0.006) Atom Dist (A) C9 -0.001 C8 -0.002 C10 -0.001 C7 0.007 C11 -0.007 C1 0.008 C5 0.001 C6 0.008 C4 -0.012 Plane nr : ( 36) Nr of atoms : ( 8) WARNING - Reset negative RMSD in LSQGJK : ( -5.243E-08) RMSD to least-squares plane (A): ( 0.028) Atom Dist (A) C13 0.033 C12 0.040 C14 0.004 C11 -0.043 C15 -0.004 C22 -0.013 C16 -0.033 C23 0.017 Plane nr : ( 38) Nr of atoms : ( 4) RMSD to least-squares plane (A): ( 0.021) Atom Dist (A) C16 0.026 C15 -0.013 C17 -0.028 O1 0.015 ------------------- ----- SUMMARY ----- ------------------- Residue type : (R13) Identifier : ( 6491) Segment ID : ( ) Nr of atoms : ( 25) List of elements (from file) : ( C23 H30 O2) Deduced formula : (C23 O2) Guestimated total nr of Hs : ( 30) Nr of extra examples : ( 0) Nr of distances < 0.8 A : ( 0) Nr of bond angles < 80 degrees : ( 0) Nr of bonds found : ( 26) ... bonds without ideal value : ( 0) ... bonds near ideal value : ( 26) ... bonds far from ideal value : ( 0) -"- % : ( 0.000) Nr of angles found : ( 39) Nr of dihedrals found : ( 46) Nr of atoms with impropers : ( 8) ... imprs far from ideal value : ( 0) -"- % : ( 0.000) Nr of flat planes : ( 8)