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 ADS ADENOSINE-5p-(DITHIO)PHOSPHATE) > (REMARK ADS Part of HIC-Up: http://xray.bmc.uu.se/hicup) > (REMARK ADS Extracted from PDB file pdb1ak0.ent) > (REMARK ADS Formula C10 H14 N5 O5 P S2) Formula : (ADS C10 H14 N5 O5 P S2) > (REMARK ADS Nr of non-hydrogen atoms 18) > (REMARK ADS Eigen-values covariance X/Y/Z 151.5 21.3 8.0) > (REMARK ADS Residue type ADS) > (REMARK ADS Residue name 1454) > (REMARK ADS Original residue name (for O) $292) > (REMARK ADS RESOLUTION. 1.80 ANGSTROMS.) > (REMARK ADS occurs in 0 other PDB entries) > (REMARK ADS) Using residue : (ADS) Identifier : ( 1454) Segment ID : ( ) Using formula : ( C10 H14 N5 O5 P S2) Element ? | C| Carbon | 6 10 Element ? | H| Hydrogen | 1 14 Element ? | N| Nitrogen | 7 5 Element ? | O| Oxygen | 8 5 Element ? | P| Phosphorous | 15 1 Element ? | S| Sulfur | 16 2 Atom # 1 = P @ 0.811 -0.099 6.877 1.00 20.00 Atom # 2 = O1P @ 0.123 -0.862 7.982 1.00 20.00 Atom # 3 = S2P @ 2.805 0.271 7.448 1.00 20.00 Atom # 4 = S3P @ -0.199 1.728 6.592 1.00 20.00 Atom # 5 = O5' @ 0.782 -0.961 5.497 1.00 20.00 Atom # 6 = C5' @ 1.372 -0.441 4.318 1.00 20.00 Atom # 7 = C4' @ 0.620 -0.987 3.117 1.00 20.00 Atom # 8 = O4' @ -0.747 -0.548 3.159 1.00 20.00 Atom # 9 = C3' @ 1.158 -0.487 1.787 1.00 20.00 Atom # 10 = O3' @ 2.299 -1.208 1.371 1.00 20.00 Atom # 11 = C2' @ -0.037 -0.663 0.869 1.00 20.00 Atom # 12 = O2' @ -0.110 -1.997 0.368 1.00 20.00 Atom # 13 = C1' @ -1.222 -0.410 1.802 1.00 20.00 Atom # 14 = N9 @ -1.831 0.910 1.631 1.00 20.00 Atom # 15 = C8 @ -1.435 2.069 2.247 1.00 20.00 Atom # 16 = N7 @ -2.177 3.099 1.895 1.00 20.00 Atom # 17 = C5 @ -3.094 2.586 1.013 1.00 20.00 Atom # 18 = C6 @ -4.138 3.168 0.301 1.00 20.00 Atom # 19 = N6 @ -4.410 4.542 0.422 1.00 20.00 Atom # 20 = N1 @ -4.893 2.393 -0.514 1.00 20.00 Atom # 21 = C2 @ -4.582 1.076 -0.589 1.00 20.00 Atom # 22 = N3 @ -3.602 0.399 0.048 1.00 20.00 Atom # 23 = C4 @ -2.897 1.226 0.835 1.00 20.00 > (REMARK ADS ENDHET) Nr of atoms read : ( 23) Nr of extra examples : ( 0) Expected formula : ( C10 H14 N5 O5 P S2) Observed formula : (C10 N5 O5 P1 S2) Element | H| Expected 14 | Observed 0 Element | C| Expected 10 | Observed 10 Element | N| Expected 5 | Observed 5 Element | O| Expected 5 | Observed 5 Element | P| Expected 1 | Observed 1 Element | S| Expected 2 | Observed 2 Expected and observed formulae agree (ignoring any hydrogens) ! Looking for bonded atoms ... Bond P - O1P = 1.509 A (cutoff : 2.080) Nr of entries in library : ( 2) >>> WARNING - Too far from ideal 1.63 (devn. 0.12) For: O-P single Bond P - S2P = 2.107 A (cutoff : 2.420) Nr of entries in library : ( 0) Bond P - S3P = 2.107 A (cutoff : 2.420) Nr of entries in library : ( 0) Bond P - O5' = 1.627 A (cutoff : 2.080) Nr of entries in library : ( 2) Closest to 1.63 (devn. 0.00) For: O-P single Bond O5' - C5' = 1.417 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.43 (devn. 0.01) For: C-O single Bond C5' - C4' = 1.519 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.53 (devn. 0.01) For: C-C single; range 1.49-1.54 Bond C4' - O4' = 1.436 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.43 (devn. 0.01) For: C-O single Bond C4' - C3' = 1.519 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.53 (devn. 0.01) For: C-C single; range 1.49-1.54 Bond O4' - C1' = 1.444 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.43 (devn. 0.01) For: C-O single Bond C3' - O3' = 1.412 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.43 (devn. 0.02) For: C-O single Bond C3' - C2' = 1.517 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.53 (devn. 0.01) For: C-C single; range 1.49-1.54 Bond C2' - O2' = 1.427 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.43 (devn. 0.00) For: C-O single Bond C2' - C1' = 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' - N9 = 1.464 A (cutoff : 1.710) Nr of entries in library : ( 4) Closest to 1.48 (devn. 0.02) For: C-N single; range 1.472-1.479 Bond N9 - C8 = 1.371 A (cutoff : 1.710) Nr of entries in library : ( 4) Closest to 1.34 (devn. 0.03) For: C-N partial double; range 1.322-1.352 Bond N9 - C4 = 1.367 A (cutoff : 1.710) Nr of entries in library : ( 4) Closest to 1.34 (devn. 0.03) For: C-N partial double; range 1.322-1.352 Bond C8 - N7 = 1.317 A (cutoff : 1.710) Nr of entries in library : ( 4) Closest to 1.34 (devn. 0.02) For: C-N partial double; range 1.322-1.352 Bond N7 - C5 = 1.372 A (cutoff : 1.710) Nr of entries in library : ( 4) Closest to 1.34 (devn. 0.03) For: C-N partial double; range 1.322-1.352 Bond C5 - C6 = 1.391 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 - C4 = 1.386 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 C6 - N6 = 1.406 A (cutoff : 1.710) Nr of entries in library : ( 4) Closest to 1.43 (devn. 0.02) For: C-N aromatic Bond C6 - N1 = 1.355 A (cutoff : 1.710) Nr of entries in library : ( 4) Closest to 1.34 (devn. 0.01) For: C-N partial double; range 1.322-1.352 Bond N1 - C2 = 1.355 A (cutoff : 1.710) Nr of entries in library : ( 4) Closest to 1.34 (devn. 0.02) For: C-N partial double; range 1.322-1.352 Bond C2 - N3 = 1.351 A (cutoff : 1.710) Nr of entries in library : ( 4) Closest to 1.34 (devn. 0.01) For: C-N partial double; range 1.322-1.352 Bond N3 - C4 = 1.342 A (cutoff : 1.710) Nr of entries in library : ( 4) Closest to 1.34 (devn. 0.00) For: C-N partial double; range 1.322-1.352 Nr of bonds found : ( 25) 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) Oxygen O1P Nbrs: 1 ~Hs: 1 Sulphur S2P Nbrs: 1 ~Hs: 1 Sulphur S3P Nbrs: 1 ~Hs: 1 Oxygen O5' Nbrs: 2 ~Hs: 0 Carbon C5' Nbrs: 2 ~Hs: 2 Carbon C4' Nbrs: 3 ~Hs: 1 Oxygen O4' Nbrs: 2 ~Hs: 0 Carbon C3' Nbrs: 3 ~Hs: 1 Oxygen O3' Nbrs: 1 ~Hs: 1 Carbon C2' Nbrs: 3 ~Hs: 1 Oxygen O2' Nbrs: 1 ~Hs: 1 Carbon C1' Nbrs: 3 ~Hs: 1 Nitrogen N9 Nbrs: 3 ~Hs: 0 Carbon C8 Nbrs: 2 ~Hs: 1 Nitrogen N7 Nbrs: 2 ~Hs: 1 Carbon C5 Nbrs: 3 ~Hs: 0 Carbon C6 Nbrs: 3 ~Hs: 0 Nitrogen N6 Nbrs: 1 ~Hs: 1 Nitrogen N1 Nbrs: 2 ~Hs: 1 Carbon C2 Nbrs: 2 ~Hs: 1 Nitrogen N3 Nbrs: 2 ~Hs: 1 Carbon C4 Nbrs: 3 ~Hs: 0 Est. total nr of hydrogens : ( 17) Looking for angles ... AtmJ AtmI AtmK Angle ---- ---- ---- ----- O1P P S2P 108.78 O1P P S3P 108.60 O1P P O5' 110.19 S2P P S3P 109.76 S2P P O5' 109.86 S3P P O5' 109.64 P O5' C5' 120.24 O5' C5' C4' 108.65 C5' C4' O4' 109.77 C5' C4' C3' 113.49 O4' C4' C3' 105.19 C4' O4' C1' 108.34 C4' C3' O3' 112.08 C4' C3' C2' 102.27 O3' C3' C2' 113.51 C3' C2' O2' 111.17 C3' C2' C1' 102.83 O2' C2' C1' 109.22 O4' C1' C2' 107.61 O4' C1' N9 109.44 C2' C1' N9 113.60 C1' N9 C8 126.14 C1' N9 C4 126.92 C8 N9 C4 106.94 N9 C8 N7 112.22 C8 N7 C5 104.83 N7 C5 C6 132.39 N7 C5 C4 110.77 C6 C5 C4 116.84 C5 C6 N6 120.66 C5 C6 N1 119.13 N6 C6 N1 120.21 C6 N1 C2 117.48 N1 C2 N3 128.86 C2 N3 C4 110.42 N9 C4 C5 105.24 N9 C4 N3 127.49 C5 C4 N3 127.27 Looking for dihedrals (and planes) ... AtmK AtmI AtmJ AtmL Dihedral ---- ---- ---- ---- ------- O1P P O5' C5' 179.99 Flat ? S2P P O5' C5' -60.18 S3P P O5' C5' 60.52 P O5' C5' C4' -150.00 O5' C5' C4' O4' 62.15 O5' C5' C4' C3' 179.52 Flat ? C5' C4' O4' C1' 148.93 C3' C4' O4' C1' 26.48 C5' C4' C3' O3' 80.97 C5' C4' C3' C2' -157.11 O4' C4' C3' O3' -159.02 O4' C4' C3' C2' -37.09 C4' O4' C1' C2' -5.14 Flat ? C4' O4' C1' N9 -129.01 C4' C3' C2' O2' -84.00 C4' C3' C2' C1' 32.76 O3' C3' C2' O2' 36.94 O3' C3' C2' C1' 153.70 C3' C2' C1' O4' -18.05 C3' C2' C1' N9 103.26 O2' C2' C1' O4' 100.10 O2' C2' C1' N9 -138.60 O4' C1' N9 C8 33.84 O4' C1' N9 C4 -146.07 C2' C1' N9 C8 -86.44 C2' C1' N9 C4 93.65 C1' N9 C8 N7 -179.96 Flat ? C4 N9 C8 N7 -0.04 Flat ? C1' N9 C4 C5 179.97 Flat ? C1' N9 C4 N3 -0.11 Flat ? C8 N9 C4 C5 0.05 Flat ? C8 N9 C4 N3 179.98 Flat ? N9 C8 N7 C5 0.02 Flat ? C8 N7 C5 C6 179.99 Flat ? C8 N7 C5 C4 0.02 Flat ? N7 C5 C6 N6 -0.01 Flat ? N7 C5 C6 N1 179.98 Flat ? C4 C5 C6 N6 179.96 Flat ? C4 C5 C6 N1 -0.05 Flat ? N7 C5 C4 N9 -0.04 Flat ? N7 C5 C4 N3 -179.97 Flat ? C6 C5 C4 N9 179.98 Flat ? C6 C5 C4 N3 0.06 Flat ? C5 C6 N1 C2 0.00 Flat ? N6 C6 N1 C2 179.99 Flat ? C6 N1 C2 N3 0.06 Flat ? N1 C2 N3 C4 -0.06 Flat ? C2 N3 C4 N9 -179.92 Flat ? C2 N3 C4 C5 -0.01 Flat ? Looking for impropers (and planes) ... Atm* Nbr1 Nbr2 Nbr3 Improper ---- ---- ---- ---- -------- --- Atom with 4 or more non-H neighbours --- P O1P S2P S3P 38.40 P S2P S3P O5' -31.28 P S3P O5' O1P 32.68 P O5' O1P S2P -39.14 C4' C5' O4' C3' -35.75 C3' C4' O3' C2' -37.30 C2' C3' O2' C1' -40.14 C1' O4' C2' N9 32.71 N9 C1' C8 C4 0.05 C5 N7 C6 C4 0.02 C6 C5 N6 N1 0.00 C4 N9 C5 N3 -0.04 Number of possible flat planes : ( 30) Looking for more planes ... Number of possible flat planes : ( 38) Expanding planes ... WARNING - Reset negative RMSD in LSQGJK : ( -3.267E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.804E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.498E-09) WARNING - Reset negative RMSD in LSQGJK : ( -7.291E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.087E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.564E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.092E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.199E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.168E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.636E-09) WARNING - Reset negative RMSD in LSQGJK : ( -8.462E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.702E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.342E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.089E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.219E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.636E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.821E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.146E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.852E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.646E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.673E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.049E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.021E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.340E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.245E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.706E-09) WARNING - Reset negative RMSD in LSQGJK : ( -6.002E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.025E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.673E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.092E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.110E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.329E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.877E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.897E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.077E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.272E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.971E-09) WARNING - Reset negative RMSD in LSQGJK : ( -9.027E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.329E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.103E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.555E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.191E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.905E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.554E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.636E-09) WARNING - Reset negative RMSD in LSQGJK : ( -8.370E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.626E-10) WARNING - Reset negative RMSD in LSQGJK : ( -2.388E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.026E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.897E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.281E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.457E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.566E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.162E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.004E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.899E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.557E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.741E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.727E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.172E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.128E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.157E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.842E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.166E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.415E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.263E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.271E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.520E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.787E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.935E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.603E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.383E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.463E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.161E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.156E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.842E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.052E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.834E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.842E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.367E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.268E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.026E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.262E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.634E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.314E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.245E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.329E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.370E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.727E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.558E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.502E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.834E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.194E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.557E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.245E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.267E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.856E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.636E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.821E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.179E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.123E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.208E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.273E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.935E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.455E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.695E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.261E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.504E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.603E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.383E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.463E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.423E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.156E-07) Removing non-unique planes ... Plane nr : ( 31) Nr of atoms : ( 4) WARNING - Reset negative RMSD in LSQGJK : ( -4.194E-08) RMSD to least-squares plane (A): ( 0.000) Atom Dist (A) O5' 0.000 P 0.000 C5' 0.000 O1P 0.000 Plane nr : ( 32) Nr of atoms : ( 4) RMSD to least-squares plane (A): ( 0.003) Atom Dist (A) C5' -0.003 O5' 0.003 C4' -0.003 C3' 0.003 Plane nr : ( 33) Nr of atoms : ( 4) WARNING - Reset negative RMSD in LSQGJK : ( -1.202E-07) RMSD to least-squares plane (A): ( 0.023) Atom Dist (A) O4' 0.029 C4' -0.018 C1' -0.028 C2' 0.017 Plane nr : ( 38) Nr of atoms : ( 11) RMSD to least-squares plane (A): ( 0.000) Atom Dist (A) N3 0.000 C2 0.001 C4 0.000 N1 0.000 N9 0.000 C5 0.000 C6 0.000 C1' 0.000 C8 0.000 N7 0.000 N6 0.000 ------------------- ----- SUMMARY ----- ------------------- Residue type : (ADS) Identifier : ( 1454) Segment ID : ( ) Nr of atoms : ( 23) List of elements (from file) : ( C10 H14 N5 O5 P S2) Deduced formula : (C10 N5 O5 P1 S2) Guestimated total nr of Hs : ( 17) Nr of extra examples : ( 0) Nr of distances < 0.8 A : ( 0) Nr of bond angles < 80 degrees : ( 0) Nr of bonds found : ( 25) ... bonds without ideal value : ( 2) ... bonds near ideal value : ( 22) ... bonds far from ideal value : ( 1) -"- % : ( 4.000) Nr of angles found : ( 38) Nr of dihedrals found : ( 49) Nr of atoms with impropers : ( 9) ... imprs far from ideal value : ( 0) -"- % : ( 0.000) Nr of flat planes : ( 4)