! Filename = yol_tnt_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Mon Mar 3 11:34:59 2008 for A. Nonymous ! Auto-generated by XPLO2D from file yol_msd.pdb ! ! Note: impropers are mapped to TRIGONAL (-17 to +17), ! or CHIRAL (+-55 to +-17) restraints. Values ! outside these ranges yield an error message ! ! Note: PLANES are derived from 0 or +- 180 torsions ! and are implemented as sets of 4-atom planes. ! You can merge these into larger planes manually. ! Also note that cis and trans can NOT be ! distinguished by a PLANE restraint ! If this ! is important, use a TORSION 1000 or 1180 ! restraint instead of the corresponding PLANE ! ! ! Note: non-flat torsion angles lead to a TORSION ! restraint which is commented out by a # sign. ! To include such restraints in your refinement, ! remove the # sign(s). Also note that all such ! torsions by default have a periodicity of 1 ! ! ! ! BOND restraints ! GEOMETRY YOL BOND 1.347 0.020 O2A CAA ! Nobs = 1 GEOMETRY YOL BCORREL 0.000 10.000 O2A CAA GEOMETRY YOL BOND 1.214 0.020 CAA O1A ! Nobs = 1 GEOMETRY YOL BCORREL 0.000 10.000 CAA O1A GEOMETRY YOL BOND 1.475 0.020 CAA CC5 ! Nobs = 1 GEOMETRY YOL BCORREL 0.000 10.000 CAA CC5 GEOMETRY YOL BOND 1.390 0.020 CC5 CC6 ! Nobs = 1 GEOMETRY YOL BCORREL 0.000 10.000 CC5 CC6 GEOMETRY YOL BOND 1.400 0.020 CC5 CC4 ! Nobs = 1 GEOMETRY YOL BCORREL 0.000 10.000 CC5 CC4 GEOMETRY YOL BOND 1.409 0.020 CC6 CC1 ! Nobs = 1 GEOMETRY YOL BCORREL 0.000 10.000 CC6 CC1 GEOMETRY YOL BOND 1.384 0.020 CC1 CC2 ! Nobs = 1 GEOMETRY YOL BCORREL 0.000 10.000 CC1 CC2 GEOMETRY YOL BOND 1.373 0.020 CC1 NA ! Nobs = 1 GEOMETRY YOL BCORREL 0.000 10.000 CC1 NA GEOMETRY YOL BOND 1.416 0.020 CC2 CC3 ! Nobs = 1 GEOMETRY YOL BCORREL 0.000 10.000 CC2 CC3 GEOMETRY YOL BOND 1.369 0.020 CC2 NB ! Nobs = 1 GEOMETRY YOL BCORREL 0.000 10.000 CC2 NB GEOMETRY YOL BOND 1.359 0.020 CC3 CC4 ! Nobs = 1 GEOMETRY YOL BCORREL 0.000 10.000 CC3 CC4 GEOMETRY YOL BOND 1.298 0.020 NA CA ! Nobs = 1 GEOMETRY YOL BCORREL 0.000 10.000 NA CA GEOMETRY YOL BOND 1.867 0.020 NA FE ! Nobs = 1 GEOMETRY YOL BCORREL 0.000 10.000 NA FE GEOMETRY YOL BOND 1.458 0.020 CA CA1 ! Nobs = 1 GEOMETRY YOL BCORREL 0.000 10.000 CA CA1 GEOMETRY YOL BOND 1.404 0.020 CA1 CA6 ! Nobs = 1 GEOMETRY YOL BCORREL 0.000 10.000 CA1 CA6 GEOMETRY YOL BOND 1.397 0.020 CA1 CA2 ! Nobs = 1 GEOMETRY YOL BCORREL 0.000 10.000 CA1 CA2 GEOMETRY YOL BOND 1.376 0.020 CA6 CA5 ! Nobs = 1 GEOMETRY YOL BCORREL 0.000 10.000 CA6 CA5 GEOMETRY YOL BOND 1.385 0.020 CA5 CA4 ! Nobs = 1 GEOMETRY YOL BCORREL 0.000 10.000 CA5 CA4 GEOMETRY YOL BOND 1.378 0.020 CA4 CA3 ! Nobs = 1 GEOMETRY YOL BCORREL 0.000 10.000 CA4 CA3 GEOMETRY YOL BOND 1.396 0.020 CA3 CA2 ! Nobs = 1 GEOMETRY YOL BCORREL 0.000 10.000 CA3 CA2 GEOMETRY YOL BOND 1.331 0.020 CA2 OA ! Nobs = 1 GEOMETRY YOL BCORREL 0.000 10.000 CA2 OA GEOMETRY YOL BOND 1.778 0.020 OA FE ! Nobs = 1 GEOMETRY YOL BCORREL 0.000 10.000 OA FE GEOMETRY YOL BOND 1.778 0.020 FE OB ! Nobs = 1 GEOMETRY YOL BCORREL 0.000 10.000 FE OB GEOMETRY YOL BOND 1.867 0.020 FE NB ! Nobs = 1 GEOMETRY YOL BCORREL 0.000 10.000 FE NB GEOMETRY YOL BOND 1.330 0.020 OB CB2 ! Nobs = 1 GEOMETRY YOL BCORREL 0.000 10.000 OB CB2 GEOMETRY YOL BOND 1.397 0.020 CB2 CB3 ! Nobs = 1 GEOMETRY YOL BCORREL 0.000 10.000 CB2 CB3 GEOMETRY YOL BOND 1.397 0.020 CB2 CB1 ! Nobs = 1 GEOMETRY YOL BCORREL 0.000 10.000 CB2 CB1 GEOMETRY YOL BOND 1.378 0.020 CB3 CB4 ! Nobs = 1 GEOMETRY YOL BCORREL 0.000 10.000 CB3 CB4 GEOMETRY YOL BOND 1.386 0.020 CB4 CB5 ! Nobs = 1 GEOMETRY YOL BCORREL 0.000 10.000 CB4 CB5 GEOMETRY YOL BOND 1.375 0.020 CB5 CB6 ! Nobs = 1 GEOMETRY YOL BCORREL 0.000 10.000 CB5 CB6 GEOMETRY YOL BOND 1.404 0.020 CB6 CB1 ! Nobs = 1 GEOMETRY YOL BCORREL 0.000 10.000 CB6 CB1 GEOMETRY YOL BOND 1.457 0.020 CB1 CB ! Nobs = 1 GEOMETRY YOL BCORREL 0.000 10.000 CB1 CB GEOMETRY YOL BOND 1.299 0.020 CB NB ! Nobs = 1 GEOMETRY YOL BCORREL 0.000 10.000 CB NB ! ! ANGLE restraints ! GEOMETRY YOL ANGLE 120.033 2.000 O2A CAA O1A ! Nobs = 1 GEOMETRY YOL ANGLE 119.968 2.000 O2A CAA CC5 ! Nobs = 1 GEOMETRY YOL ANGLE 119.999 2.000 O1A CAA CC5 ! Nobs = 1 GEOMETRY YOL ANGLE 120.016 2.000 CAA CC5 CC6 ! Nobs = 1 GEOMETRY YOL ANGLE 120.054 2.000 CAA CC5 CC4 ! Nobs = 1 GEOMETRY YOL ANGLE 119.930 2.000 CC6 CC5 CC4 ! Nobs = 1 GEOMETRY YOL ANGLE 120.128 2.000 CC5 CC6 CC1 ! Nobs = 1 GEOMETRY YOL ANGLE 119.413 2.000 CC6 CC1 CC2 ! Nobs = 1 GEOMETRY YOL ANGLE 124.717 2.000 CC6 CC1 NA ! Nobs = 1 GEOMETRY YOL ANGLE 115.871 2.000 CC2 CC1 NA ! Nobs = 1 GEOMETRY YOL ANGLE 119.637 2.000 CC1 CC2 CC3 ! Nobs = 1 GEOMETRY YOL ANGLE 115.965 2.000 CC1 CC2 NB ! Nobs = 1 GEOMETRY YOL ANGLE 124.398 2.000 CC3 CC2 NB ! Nobs = 1 GEOMETRY YOL ANGLE 120.745 2.000 CC2 CC3 CC4 ! Nobs = 1 GEOMETRY YOL ANGLE 120.146 2.000 CC5 CC4 CC3 ! Nobs = 1 GEOMETRY YOL ANGLE 125.425 2.000 CC1 NA CA ! Nobs = 1 GEOMETRY YOL ANGLE 110.287 2.000 CC1 NA FE ! Nobs = 1 GEOMETRY YOL ANGLE 124.288 2.000 CA NA FE ! Nobs = 1 GEOMETRY YOL ANGLE 125.695 2.000 NA CA CA1 ! Nobs = 1 GEOMETRY YOL ANGLE 118.779 2.000 CA CA1 CA6 ! Nobs = 1 GEOMETRY YOL ANGLE 121.317 2.000 CA CA1 CA2 ! Nobs = 1 GEOMETRY YOL ANGLE 119.905 2.000 CA6 CA1 CA2 ! Nobs = 1 GEOMETRY YOL ANGLE 120.224 2.000 CA1 CA6 CA5 ! Nobs = 1 GEOMETRY YOL ANGLE 119.922 2.000 CA6 CA5 CA4 ! Nobs = 1 GEOMETRY YOL ANGLE 120.416 2.000 CA5 CA4 CA3 ! Nobs = 1 GEOMETRY YOL ANGLE 120.713 2.000 CA4 CA3 CA2 ! Nobs = 1 GEOMETRY YOL ANGLE 118.820 2.000 CA1 CA2 CA3 ! Nobs = 1 GEOMETRY YOL ANGLE 123.194 2.000 CA1 CA2 OA ! Nobs = 1 GEOMETRY YOL ANGLE 117.985 2.000 CA3 CA2 OA ! Nobs = 1 GEOMETRY YOL ANGLE 128.950 2.000 CA2 OA FE ! Nobs = 1 GEOMETRY YOL ANGLE 96.555 2.000 NA FE OA ! Nobs = 1 GEOMETRY YOL ANGLE 175.957 2.000 NA FE OB ! Nobs = 1 GEOMETRY YOL ANGLE 87.504 2.000 NA FE NB ! Nobs = 1 ! >>> WARNING - next angle less than 80 degrees : 79.453 GEOMETRY YOL ANGLE 79.453 2.000 OA FE OB ! Nobs = 1 GEOMETRY YOL ANGLE 175.903 2.000 OA FE NB ! Nobs = 1 GEOMETRY YOL ANGLE 96.483 2.000 OB FE NB ! Nobs = 1 GEOMETRY YOL ANGLE 128.967 2.000 FE OB CB2 ! Nobs = 1 GEOMETRY YOL ANGLE 117.960 2.000 OB CB2 CB3 ! Nobs = 1 GEOMETRY YOL ANGLE 123.316 2.000 OB CB2 CB1 ! Nobs = 1 GEOMETRY YOL ANGLE 118.723 2.000 CB3 CB2 CB1 ! Nobs = 1 GEOMETRY YOL ANGLE 120.756 2.000 CB2 CB3 CB4 ! Nobs = 1 GEOMETRY YOL ANGLE 120.408 2.000 CB3 CB4 CB5 ! Nobs = 1 GEOMETRY YOL ANGLE 119.954 2.000 CB4 CB5 CB6 ! Nobs = 1 GEOMETRY YOL ANGLE 120.188 2.000 CB5 CB6 CB1 ! Nobs = 1 GEOMETRY YOL ANGLE 119.971 2.000 CB2 CB1 CB6 ! Nobs = 1 GEOMETRY YOL ANGLE 121.218 2.000 CB2 CB1 CB ! Nobs = 1 GEOMETRY YOL ANGLE 118.811 2.000 CB6 CB1 CB ! Nobs = 1 GEOMETRY YOL ANGLE 125.695 2.000 CB1 CB NB ! Nobs = 1 GEOMETRY YOL ANGLE 110.370 2.000 CC2 NB FE ! Nobs = 1 GEOMETRY YOL ANGLE 125.309 2.000 CC2 NB CB ! Nobs = 1 GEOMETRY YOL ANGLE 124.321 2.000 FE NB CB ! Nobs = 1 ! ! TORSION and PLANE restraints ! GEOMETRY YOL PLANE 4 0.02 O2A CAA CC5 CC6 ! Torsion Nobs = 1 ... Value = -179.90 GEOMETRY YOL PLANE 4 0.02 O2A CAA CC5 CC4 ! Torsion Nobs = 1 ... Value = 0.07 GEOMETRY YOL PLANE 4 0.02 O1A CAA CC5 CC6 ! Torsion Nobs = 1 ... Value = 0.03 GEOMETRY YOL PLANE 4 0.02 O1A CAA CC5 CC4 ! Torsion Nobs = 1 ... Value = 180.00 GEOMETRY YOL PLANE 4 0.02 CAA CC5 CC6 CC1 ! Torsion Nobs = 1 ... Value = -179.89 GEOMETRY YOL PLANE 4 0.02 CC4 CC5 CC6 CC1 ! Torsion Nobs = 1 ... Value = 0.14 GEOMETRY YOL PLANE 4 0.02 CAA CC5 CC4 CC3 ! Torsion Nobs = 1 ... Value = 179.81 GEOMETRY YOL PLANE 4 0.02 CC6 CC5 CC4 CC3 ! Torsion Nobs = 1 ... Value = -0.22 GEOMETRY YOL PLANE 4 0.02 CC5 CC6 CC1 CC2 ! Torsion Nobs = 1 ... Value = 0.18 GEOMETRY YOL PLANE 4 0.02 CC5 CC6 CC1 NA ! Torsion Nobs = 1 ... Value = -179.90 GEOMETRY YOL PLANE 4 0.02 CC6 CC1 CC2 CC3 ! Torsion Nobs = 1 ... Value = -0.42 GEOMETRY YOL PLANE 4 0.02 CC6 CC1 CC2 NB ! Torsion Nobs = 1 ... Value = 179.42 GEOMETRY YOL PLANE 4 0.02 NA CC1 CC2 CC3 ! Torsion Nobs = 1 ... Value = 179.66 GEOMETRY YOL PLANE 4 0.02 NA CC1 CC2 NB ! Torsion Nobs = 1 ... Value = -0.51 GEOMETRY YOL PLANE 4 0.02 CC6 CC1 NA CA ! Torsion Nobs = 1 ... Value = 0.21 GEOMETRY YOL PLANE 4 0.02 CC6 CC1 NA FE ! Torsion Nobs = 1 ... Value = -179.81 GEOMETRY YOL PLANE 4 0.02 CC2 CC1 NA CA ! Torsion Nobs = 1 ... Value = -179.87 GEOMETRY YOL PLANE 4 0.02 CC2 CC1 NA FE ! Torsion Nobs = 1 ... Value = 0.11 GEOMETRY YOL PLANE 4 0.02 CC1 CC2 CC3 CC4 ! Torsion Nobs = 1 ... Value = 0.34 GEOMETRY YOL PLANE 4 0.02 NB CC2 CC3 CC4 ! Torsion Nobs = 1 ... Value = -179.48 GEOMETRY YOL PLANE 4 0.02 CC1 CC2 NB FE ! Torsion Nobs = 1 ... Value = 0.64 GEOMETRY YOL PLANE 4 0.02 CC1 CC2 NB CB ! Torsion Nobs = 1 ... Value = -179.22 GEOMETRY YOL PLANE 4 0.02 CC3 CC2 NB FE ! Torsion Nobs = 1 ... Value = -179.54 GEOMETRY YOL PLANE 4 0.02 CC3 CC2 NB CB ! Torsion Nobs = 1 ... Value = 0.61 GEOMETRY YOL PLANE 4 0.02 CC2 CC3 CC4 CC5 ! Torsion Nobs = 1 ... Value = -0.02 GEOMETRY YOL PLANE 4 0.02 CC1 NA CA CA1 ! Torsion Nobs = 1 ... Value = -179.61 GEOMETRY YOL PLANE 4 0.02 FE NA CA CA1 ! Torsion Nobs = 1 ... Value = 0.41 GEOMETRY YOL PLANE 4 0.02 CC1 NA FE OA ! Torsion Nobs = 1 ... Value = 179.63 GEOMETRY YOL PLANE 4 0.02 CC1 NA FE OB ! Torsion Nobs = 1 ... Value = 170.61 GEOMETRY YOL PLANE 4 0.02 CC1 NA FE NB ! Torsion Nobs = 1 ... Value = 0.20 GEOMETRY YOL PLANE 4 0.02 CA NA FE OA ! Torsion Nobs = 1 ... Value = -0.39 GEOMETRY YOL PLANE 4 0.02 CA NA FE OB ! Torsion Nobs = 1 ... Value = -9.41 GEOMETRY YOL PLANE 4 0.02 CA NA FE NB ! Torsion Nobs = 1 ... Value = -179.82 GEOMETRY YOL PLANE 4 0.02 NA CA CA1 CA6 ! Torsion Nobs = 1 ... Value = 179.81 GEOMETRY YOL PLANE 4 0.02 NA CA CA1 CA2 ! Torsion Nobs = 1 ... Value = -0.19 GEOMETRY YOL PLANE 4 0.02 CA CA1 CA6 CA5 ! Torsion Nobs = 1 ... Value = -179.94 GEOMETRY YOL PLANE 4 0.02 CA2 CA1 CA6 CA5 ! Torsion Nobs = 1 ... Value = 0.05 GEOMETRY YOL PLANE 4 0.02 CA CA1 CA2 CA3 ! Torsion Nobs = 1 ... Value = 179.91 GEOMETRY YOL PLANE 4 0.02 CA CA1 CA2 OA ! Torsion Nobs = 1 ... Value = 0.02 GEOMETRY YOL PLANE 4 0.02 CA6 CA1 CA2 CA3 ! Torsion Nobs = 1 ... Value = -0.09 GEOMETRY YOL PLANE 4 0.02 CA6 CA1 CA2 OA ! Torsion Nobs = 1 ... Value = -179.98 GEOMETRY YOL PLANE 4 0.02 CA1 CA6 CA5 CA4 ! Torsion Nobs = 1 ... Value = -0.01 GEOMETRY YOL PLANE 4 0.02 CA6 CA5 CA4 CA3 ! Torsion Nobs = 1 ... Value = 0.00 GEOMETRY YOL PLANE 4 0.02 CA5 CA4 CA3 CA2 ! Torsion Nobs = 1 ... Value = -0.04 GEOMETRY YOL PLANE 4 0.02 CA4 CA3 CA2 CA1 ! Torsion Nobs = 1 ... Value = 0.08 GEOMETRY YOL PLANE 4 0.02 CA4 CA3 CA2 OA ! Torsion Nobs = 1 ... Value = 179.98 GEOMETRY YOL PLANE 4 0.02 CA1 CA2 OA FE ! Torsion Nobs = 1 ... Value = -0.11 GEOMETRY YOL PLANE 4 0.02 CA3 CA2 OA FE ! Torsion Nobs = 1 ... Value = 180.00 GEOMETRY YOL PLANE 4 0.02 CA2 OA FE NA ! Torsion Nobs = 1 ... Value = 0.25 GEOMETRY YOL PLANE 4 0.02 CA2 OA FE OB ! Torsion Nobs = 1 ... Value = 179.60 GEOMETRY YOL PLANE 4 0.02 CA2 OA FE NB ! Torsion Nobs = 1 ... Value = 172.35 GEOMETRY YOL PLANE 4 0.02 NA FE OB CB2 ! Torsion Nobs = 1 ... Value = -170.21 GEOMETRY YOL PLANE 4 0.02 OA FE OB CB2 ! Torsion Nobs = 1 ... Value = -179.33 GEOMETRY YOL PLANE 4 0.02 NB FE OB CB2 ! Torsion Nobs = 1 ... Value = 0.15 GEOMETRY YOL PLANE 4 0.02 NA FE NB CC2 ! Torsion Nobs = 1 ... Value = -0.46 GEOMETRY YOL PLANE 4 0.02 NA FE NB CB ! Torsion Nobs = 1 ... Value = 179.40 GEOMETRY YOL PLANE 4 0.02 OA FE NB CC2 ! Torsion Nobs = 1 ... Value = -172.60 GEOMETRY YOL PLANE 4 0.02 OA FE NB CB ! Torsion Nobs = 1 ... Value = 7.25 GEOMETRY YOL PLANE 4 0.02 OB FE NB CC2 ! Torsion Nobs = 1 ... Value = -179.78 GEOMETRY YOL PLANE 4 0.02 OB FE NB CB ! Torsion Nobs = 1 ... Value = 0.08 GEOMETRY YOL PLANE 4 0.02 FE OB CB2 CB3 ! Torsion Nobs = 1 ... Value = 179.80 GEOMETRY YOL PLANE 4 0.02 FE OB CB2 CB1 ! Torsion Nobs = 1 ... Value = -0.30 GEOMETRY YOL PLANE 4 0.02 OB CB2 CB3 CB4 ! Torsion Nobs = 1 ... Value = 179.97 GEOMETRY YOL PLANE 4 0.02 CB1 CB2 CB3 CB4 ! Torsion Nobs = 1 ... Value = 0.07 GEOMETRY YOL PLANE 4 0.02 OB CB2 CB1 CB6 ! Torsion Nobs = 1 ... Value = -179.90 GEOMETRY YOL PLANE 4 0.02 OB CB2 CB1 CB ! Torsion Nobs = 1 ... Value = 0.20 GEOMETRY YOL PLANE 4 0.02 CB3 CB2 CB1 CB6 ! Torsion Nobs = 1 ... Value = 0.00 GEOMETRY YOL PLANE 4 0.02 CB3 CB2 CB1 CB ! Torsion Nobs = 1 ... Value = -179.90 GEOMETRY YOL PLANE 4 0.02 CB2 CB3 CB4 CB5 ! Torsion Nobs = 1 ... Value = -0.06 GEOMETRY YOL PLANE 4 0.02 CB3 CB4 CB5 CB6 ! Torsion Nobs = 1 ... Value = 0.00 GEOMETRY YOL PLANE 4 0.02 CB4 CB5 CB6 CB1 ! Torsion Nobs = 1 ... Value = 0.06 GEOMETRY YOL PLANE 4 0.02 CB5 CB6 CB1 CB2 ! Torsion Nobs = 1 ... Value = -0.06 GEOMETRY YOL PLANE 4 0.02 CB5 CB6 CB1 CB ! Torsion Nobs = 1 ... Value = 179.84 GEOMETRY YOL PLANE 4 0.02 CB2 CB1 CB NB ! Torsion Nobs = 1 ... Value = 0.03 GEOMETRY YOL PLANE 4 0.02 CB6 CB1 CB NB ! Torsion Nobs = 1 ... Value = -179.86 GEOMETRY YOL PLANE 4 0.02 CB1 CB NB CC2 ! Torsion Nobs = 1 ... Value = 179.67 GEOMETRY YOL PLANE 4 0.02 CB1 CB NB FE ! Torsion Nobs = 1 ... Value = -0.16 ! ! CHIRAL and TRIGONAL restraints ! GEOMETRY YOL TRIGONAL 0 0.02 CAA O2A O1A CC5 ! Nobs = 1 ... Value = -0.04 GEOMETRY YOL TRIGONAL 0 0.02 CC5 CAA CC6 CC4 ! Nobs = 1 ... Value = -0.02 GEOMETRY YOL TRIGONAL 0 0.02 CC1 CC6 CC2 NA ! Nobs = 1 ... Value = -0.04 GEOMETRY YOL TRIGONAL 0 0.02 CC2 CC1 CC3 NB ! Nobs = 1 ... Value = -0.10 GEOMETRY YOL TRIGONAL 0 0.02 NA CC1 CA FE ! Nobs = 1 ... Value = -0.01 GEOMETRY YOL TRIGONAL 0 0.02 CA1 CA CA6 CA2 ! Nobs = 1 ... Value = 0.00 GEOMETRY YOL TRIGONAL 0 0.02 CA2 CA1 CA3 OA ! Nobs = 1 ... Value = 0.06 GEOMETRY YOL TRIGONAL 0 0.02 FE NA OA OB ! Nobs = 1 ... Value = 0.50 GEOMETRY YOL TRIGONAL 0 0.02 CB2 OB CB3 CB1 ! Nobs = 1 ... Value = -0.06 GEOMETRY YOL TRIGONAL 0 0.02 CB1 CB2 CB6 CB ! Nobs = 1 ... Value = 0.06 GEOMETRY YOL TRIGONAL 0 0.02 NB CC2 FE CB ! Nobs = 1 ... Value = 0.07 !