! Filename = ph9_tnt_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Sun Mar 2 10:37:08 2008 for A. Nonymous ! Auto-generated by XPLO2D from file ph9_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 PH9 BOND 1.383 0.020 CB2 CB3 ! Nobs = 1 GEOMETRY PH9 BCORREL 0.000 10.000 CB2 CB3 GEOMETRY PH9 BOND 1.383 0.020 CB2 CB1 ! Nobs = 1 GEOMETRY PH9 BCORREL 0.000 10.000 CB2 CB1 GEOMETRY PH9 BOND 1.506 0.020 CB2 C1 ! Nobs = 1 GEOMETRY PH9 BCORREL 0.000 10.000 CB2 C1 GEOMETRY PH9 BOND 1.381 0.020 CB3 CB4 ! Nobs = 1 GEOMETRY PH9 BCORREL 0.000 10.000 CB3 CB4 GEOMETRY PH9 BOND 1.387 0.020 CB4 CB6 ! Nobs = 1 GEOMETRY PH9 BCORREL 0.000 10.000 CB4 CB6 GEOMETRY PH9 BOND 1.388 0.020 CB6 CB5 ! Nobs = 1 GEOMETRY PH9 BCORREL 0.000 10.000 CB6 CB5 GEOMETRY PH9 BOND 1.359 0.020 CB6 OAB ! Nobs = 1 GEOMETRY PH9 BCORREL 0.000 10.000 CB6 OAB GEOMETRY PH9 BOND 1.381 0.020 CB5 CB1 ! Nobs = 1 GEOMETRY PH9 BCORREL 0.000 10.000 CB5 CB1 GEOMETRY PH9 BOND 1.530 0.020 C2 C1 ! Nobs = 1 GEOMETRY PH9 BCORREL 0.000 10.000 C2 C1 GEOMETRY PH9 BOND 1.466 0.020 C2 N ! Nobs = 1 GEOMETRY PH9 BCORREL 0.000 10.000 C2 N GEOMETRY PH9 BOND 1.507 0.020 C2 CO2 ! Nobs = 1 GEOMETRY PH9 BCORREL 0.000 10.000 C2 CO2 GEOMETRY PH9 BOND 1.348 0.020 N C ! Nobs = 1 GEOMETRY PH9 BCORREL 0.000 10.000 N C GEOMETRY PH9 BOND 1.212 0.020 C O ! Nobs = 1 GEOMETRY PH9 BCORREL 0.000 10.000 C O GEOMETRY PH9 BOND 1.507 0.020 C CC1 ! Nobs = 1 GEOMETRY PH9 BCORREL 0.000 10.000 C CC1 GEOMETRY PH9 BOND 1.208 0.020 CO2 OC1 ! Nobs = 1 GEOMETRY PH9 BCORREL 0.000 10.000 CO2 OC1 GEOMETRY PH9 BOND 1.342 0.020 CO2 OC2 ! Nobs = 1 GEOMETRY PH9 BCORREL 0.000 10.000 CO2 OC2 GEOMETRY PH9 BOND 1.359 0.020 OAB CA1 ! Nobs = 1 GEOMETRY PH9 BCORREL 0.000 10.000 OAB CA1 GEOMETRY PH9 BOND 1.388 0.020 CA1 CA2 ! Nobs = 1 GEOMETRY PH9 BCORREL 0.000 10.000 CA1 CA2 GEOMETRY PH9 BOND 1.387 0.020 CA1 CA6 ! Nobs = 1 GEOMETRY PH9 BCORREL 0.000 10.000 CA1 CA6 GEOMETRY PH9 BOND 1.382 0.020 CA2 CA3 ! Nobs = 1 GEOMETRY PH9 BCORREL 0.000 10.000 CA2 CA3 GEOMETRY PH9 BOND 1.891 0.020 CA2 BRA2 ! Nobs = 1 GEOMETRY PH9 BCORREL 0.000 10.000 CA2 BRA2 GEOMETRY PH9 BOND 1.382 0.020 CA3 CA4 ! Nobs = 1 GEOMETRY PH9 BCORREL 0.000 10.000 CA3 CA4 GEOMETRY PH9 BOND 1.383 0.020 CA4 CA5 ! Nobs = 1 GEOMETRY PH9 BCORREL 0.000 10.000 CA4 CA5 GEOMETRY PH9 BOND 1.382 0.020 CA5 CA6 ! Nobs = 1 GEOMETRY PH9 BCORREL 0.000 10.000 CA5 CA6 GEOMETRY PH9 BOND 1.531 0.020 CC4 CC3 ! Nobs = 1 GEOMETRY PH9 BCORREL 0.000 10.000 CC4 CC3 GEOMETRY PH9 BOND 1.530 0.020 CC4 CC5 ! Nobs = 1 GEOMETRY PH9 BCORREL 0.000 10.000 CC4 CC5 GEOMETRY PH9 BOND 1.530 0.020 CC3 CC6 ! Nobs = 1 GEOMETRY PH9 BCORREL 0.000 10.000 CC3 CC6 GEOMETRY PH9 BOND 1.530 0.020 CC3 CC9 ! Nobs = 1 GEOMETRY PH9 BCORREL 0.000 10.000 CC3 CC9 GEOMETRY PH9 BOND 1.530 0.020 CC5 CC2 ! Nobs = 1 GEOMETRY PH9 BCORREL 0.000 10.000 CC5 CC2 GEOMETRY PH9 BOND 1.531 0.020 CC5 C10 ! Nobs = 1 GEOMETRY PH9 BCORREL 0.000 10.000 CC5 C10 GEOMETRY PH9 BOND 1.531 0.020 CC2 CC1 ! Nobs = 1 GEOMETRY PH9 BCORREL 0.000 10.000 CC2 CC1 GEOMETRY PH9 BOND 1.529 0.020 CC6 CC1 ! Nobs = 1 GEOMETRY PH9 BCORREL 0.000 10.000 CC6 CC1 GEOMETRY PH9 BOND 1.530 0.020 CC1 CC7 ! Nobs = 1 GEOMETRY PH9 BCORREL 0.000 10.000 CC1 CC7 GEOMETRY PH9 BOND 1.529 0.020 C10 CC8 ! Nobs = 1 GEOMETRY PH9 BCORREL 0.000 10.000 C10 CC8 GEOMETRY PH9 BOND 1.530 0.020 CC8 CC9 ! Nobs = 1 GEOMETRY PH9 BCORREL 0.000 10.000 CC8 CC9 GEOMETRY PH9 BOND 1.530 0.020 CC8 CC7 ! Nobs = 1 GEOMETRY PH9 BCORREL 0.000 10.000 CC8 CC7 ! ! ANGLE restraints ! GEOMETRY PH9 ANGLE 120.074 2.000 CB3 CB2 CB1 ! Nobs = 1 GEOMETRY PH9 ANGLE 119.927 2.000 CB3 CB2 C1 ! Nobs = 1 GEOMETRY PH9 ANGLE 119.998 2.000 CB1 CB2 C1 ! Nobs = 1 GEOMETRY PH9 ANGLE 120.066 2.000 CB2 CB3 CB4 ! Nobs = 1 GEOMETRY PH9 ANGLE 119.968 2.000 CB3 CB4 CB6 ! Nobs = 1 GEOMETRY PH9 ANGLE 119.874 2.000 CB4 CB6 CB5 ! Nobs = 1 GEOMETRY PH9 ANGLE 120.087 2.000 CB4 CB6 OAB ! Nobs = 1 GEOMETRY PH9 ANGLE 120.038 2.000 CB5 CB6 OAB ! Nobs = 1 GEOMETRY PH9 ANGLE 119.937 2.000 CB6 CB5 CB1 ! Nobs = 1 GEOMETRY PH9 ANGLE 120.077 2.000 CB2 CB1 CB5 ! Nobs = 1 GEOMETRY PH9 ANGLE 109.448 2.000 C1 C2 N ! Nobs = 1 GEOMETRY PH9 ANGLE 109.490 2.000 C1 C2 CO2 ! Nobs = 1 GEOMETRY PH9 ANGLE 109.483 2.000 N C2 CO2 ! Nobs = 1 GEOMETRY PH9 ANGLE 109.495 2.000 CB2 C1 C2 ! Nobs = 1 GEOMETRY PH9 ANGLE 119.959 2.000 C2 N C ! Nobs = 1 GEOMETRY PH9 ANGLE 120.033 2.000 N C O ! Nobs = 1 GEOMETRY PH9 ANGLE 119.935 2.000 N C CC1 ! Nobs = 1 GEOMETRY PH9 ANGLE 120.032 2.000 O C CC1 ! Nobs = 1 GEOMETRY PH9 ANGLE 119.972 2.000 C2 CO2 OC1 ! Nobs = 1 GEOMETRY PH9 ANGLE 119.981 2.000 C2 CO2 OC2 ! Nobs = 1 GEOMETRY PH9 ANGLE 120.047 2.000 OC1 CO2 OC2 ! Nobs = 1 GEOMETRY PH9 ANGLE 106.777 2.000 CB6 OAB CA1 ! Nobs = 1 GEOMETRY PH9 ANGLE 120.015 2.000 OAB CA1 CA2 ! Nobs = 1 GEOMETRY PH9 ANGLE 120.043 2.000 OAB CA1 CA6 ! Nobs = 1 GEOMETRY PH9 ANGLE 119.941 2.000 CA2 CA1 CA6 ! Nobs = 1 GEOMETRY PH9 ANGLE 119.900 2.000 CA1 CA2 CA3 ! Nobs = 1 GEOMETRY PH9 ANGLE 120.065 2.000 CA1 CA2 BRA2 ! Nobs = 1 GEOMETRY PH9 ANGLE 120.033 2.000 CA3 CA2 BRA2 ! Nobs = 1 GEOMETRY PH9 ANGLE 120.045 2.000 CA2 CA3 CA4 ! Nobs = 1 GEOMETRY PH9 ANGLE 120.127 2.000 CA3 CA4 CA5 ! Nobs = 1 GEOMETRY PH9 ANGLE 120.088 2.000 CA4 CA5 CA6 ! Nobs = 1 GEOMETRY PH9 ANGLE 119.896 2.000 CA1 CA6 CA5 ! Nobs = 1 GEOMETRY PH9 ANGLE 109.498 2.000 CC3 CC4 CC5 ! Nobs = 1 GEOMETRY PH9 ANGLE 109.437 2.000 CC4 CC3 CC6 ! Nobs = 1 GEOMETRY PH9 ANGLE 109.451 2.000 CC4 CC3 CC9 ! Nobs = 1 GEOMETRY PH9 ANGLE 109.478 2.000 CC6 CC3 CC9 ! Nobs = 1 GEOMETRY PH9 ANGLE 109.458 2.000 CC4 CC5 CC2 ! Nobs = 1 GEOMETRY PH9 ANGLE 109.459 2.000 CC4 CC5 C10 ! Nobs = 1 GEOMETRY PH9 ANGLE 109.439 2.000 CC2 CC5 C10 ! Nobs = 1 GEOMETRY PH9 ANGLE 109.485 2.000 CC5 CC2 CC1 ! Nobs = 1 GEOMETRY PH9 ANGLE 109.513 2.000 CC3 CC6 CC1 ! Nobs = 1 GEOMETRY PH9 ANGLE 109.436 2.000 C CC1 CC2 ! Nobs = 1 GEOMETRY PH9 ANGLE 109.502 2.000 C CC1 CC6 ! Nobs = 1 GEOMETRY PH9 ANGLE 109.490 2.000 C CC1 CC7 ! Nobs = 1 GEOMETRY PH9 ANGLE 109.466 2.000 CC2 CC1 CC6 ! Nobs = 1 GEOMETRY PH9 ANGLE 109.451 2.000 CC2 CC1 CC7 ! Nobs = 1 GEOMETRY PH9 ANGLE 109.483 2.000 CC6 CC1 CC7 ! Nobs = 1 GEOMETRY PH9 ANGLE 109.469 2.000 CC5 C10 CC8 ! Nobs = 1 GEOMETRY PH9 ANGLE 109.522 2.000 C10 CC8 CC9 ! Nobs = 1 GEOMETRY PH9 ANGLE 109.480 2.000 C10 CC8 CC7 ! Nobs = 1 GEOMETRY PH9 ANGLE 109.458 2.000 CC9 CC8 CC7 ! Nobs = 1 GEOMETRY PH9 ANGLE 109.462 2.000 CC3 CC9 CC8 ! Nobs = 1 GEOMETRY PH9 ANGLE 109.473 2.000 CC1 CC7 CC8 ! Nobs = 1 ! ! TORSION and PLANE restraints ! GEOMETRY PH9 PLANE 4 0.02 CB1 CB2 CB3 CB4 ! Torsion Nobs = 1 ... Value = 0.31 GEOMETRY PH9 PLANE 4 0.02 C1 CB2 CB3 CB4 ! Torsion Nobs = 1 ... Value = 179.99 GEOMETRY PH9 PLANE 4 0.02 CB3 CB2 CB1 CB5 ! Torsion Nobs = 1 ... Value = -0.55 GEOMETRY PH9 PLANE 4 0.02 C1 CB2 CB1 CB5 ! Torsion Nobs = 1 ... Value = 179.77 # GEOMETRY PH9 TORSION 1090 2.00 CB3 CB2 C1 C2 ! Nobs = 1 ... Value = 90.04 # GEOMETRY PH9 TORSION -1090 2.00 CB1 CB2 C1 C2 ! Nobs = 1 ... Value = -90.28 GEOMETRY PH9 PLANE 4 0.02 CB2 CB3 CB4 CB6 ! Torsion Nobs = 1 ... Value = -0.06 GEOMETRY PH9 PLANE 4 0.02 CB3 CB4 CB6 CB5 ! Torsion Nobs = 1 ... Value = 0.05 GEOMETRY PH9 PLANE 4 0.02 CB3 CB4 CB6 OAB ! Torsion Nobs = 1 ... Value = -179.96 GEOMETRY PH9 PLANE 4 0.02 CB4 CB6 CB5 CB1 ! Torsion Nobs = 1 ... Value = -0.29 GEOMETRY PH9 PLANE 4 0.02 OAB CB6 CB5 CB1 ! Torsion Nobs = 1 ... Value = 179.72 # GEOMETRY PH9 TORSION 1090 2.00 CB4 CB6 OAB CA1 ! Nobs = 1 ... Value = 89.38 # GEOMETRY PH9 TORSION -1090 2.00 CB5 CB6 OAB CA1 ! Nobs = 1 ... Value = -90.63 GEOMETRY PH9 PLANE 4 0.02 CB6 CB5 CB1 CB2 ! Torsion Nobs = 1 ... Value = 0.54 # GEOMETRY PH9 TORSION 1060 2.00 N C2 C1 CB2 ! Nobs = 1 ... Value = 64.95 GEOMETRY PH9 PLANE 4 0.02 CO2 C2 C1 CB2 ! Torsion Nobs = 1 ... Value = -175.04 # GEOMETRY PH9 TORSION 1090 2.00 CO2 C2 N C ! Nobs = 1 ... Value = 85.01 # GEOMETRY PH9 TORSION -1120 2.00 C1 C2 CO2 OC1 ! Nobs = 1 ... Value = -120.02 # GEOMETRY PH9 TORSION 1060 2.00 C1 C2 CO2 OC2 ! Nobs = 1 ... Value = 60.00 GEOMETRY PH9 PLANE 4 0.02 N C2 CO2 OC1 ! Torsion Nobs = 1 ... Value = -0.03 GEOMETRY PH9 PLANE 4 0.02 N C2 CO2 OC2 ! Torsion Nobs = 1 ... Value = 179.99 GEOMETRY PH9 PLANE 4 0.02 C2 N C O ! Torsion Nobs = 1 ... Value = 0.00 GEOMETRY PH9 PLANE 4 0.02 C2 N C CC1 ! Torsion Nobs = 1 ... Value = -180.00 GEOMETRY PH9 PLANE 4 0.02 N C CC1 CC2 ! Torsion Nobs = 1 ... Value = 179.99 # GEOMETRY PH9 TORSION -1060 2.00 N C CC1 CC6 ! Nobs = 1 ... Value = -60.02 # GEOMETRY PH9 TORSION 1060 2.00 N C CC1 CC7 ! Nobs = 1 ... Value = 60.02 GEOMETRY PH9 PLANE 4 0.02 O C CC1 CC2 ! Torsion Nobs = 1 ... Value = -0.01 # GEOMETRY PH9 TORSION 1120 2.00 O C CC1 CC6 ! Nobs = 1 ... Value = 119.98 # GEOMETRY PH9 TORSION -1120 2.00 O C CC1 CC7 ! Nobs = 1 ... Value = -119.98 GEOMETRY PH9 PLANE 4 0.02 CB6 OAB CA1 CA2 ! Torsion Nobs = 1 ... Value = -178.74 GEOMETRY PH9 PLANE 4 0.02 CB6 OAB CA1 CA6 ! Torsion Nobs = 1 ... Value = 1.55 GEOMETRY PH9 PLANE 4 0.02 OAB CA1 CA2 CA3 ! Torsion Nobs = 1 ... Value = 179.74 GEOMETRY PH9 PLANE 4 0.02 OAB CA1 CA2 BRA2 ! Torsion Nobs = 1 ... Value = 0.31 GEOMETRY PH9 PLANE 4 0.02 CA6 CA1 CA2 CA3 ! Torsion Nobs = 1 ... Value = -0.55 GEOMETRY PH9 PLANE 4 0.02 CA6 CA1 CA2 BRA2 ! Torsion Nobs = 1 ... Value = -179.98 GEOMETRY PH9 PLANE 4 0.02 OAB CA1 CA6 CA5 ! Torsion Nobs = 1 ... Value = 179.99 GEOMETRY PH9 PLANE 4 0.02 CA2 CA1 CA6 CA5 ! Torsion Nobs = 1 ... Value = 0.28 GEOMETRY PH9 PLANE 4 0.02 CA1 CA2 CA3 CA4 ! Torsion Nobs = 1 ... Value = 0.58 GEOMETRY PH9 PLANE 4 0.02 BRA2 CA2 CA3 CA4 ! Torsion Nobs = 1 ... Value = -180.00 GEOMETRY PH9 PLANE 4 0.02 CA2 CA3 CA4 CA5 ! Torsion Nobs = 1 ... Value = -0.33 GEOMETRY PH9 PLANE 4 0.02 CA3 CA4 CA5 CA6 ! Torsion Nobs = 1 ... Value = 0.06 GEOMETRY PH9 PLANE 4 0.02 CA4 CA5 CA6 CA1 ! Torsion Nobs = 1 ... Value = -0.03 # GEOMETRY PH9 TORSION -1060 2.00 CC5 CC4 CC3 CC6 ! Nobs = 1 ... Value = -59.97 # GEOMETRY PH9 TORSION 1060 2.00 CC5 CC4 CC3 CC9 ! Nobs = 1 ... Value = 60.01 # GEOMETRY PH9 TORSION 1060 2.00 CC3 CC4 CC5 CC2 ! Nobs = 1 ... Value = 59.97 # GEOMETRY PH9 TORSION -1060 2.00 CC3 CC4 CC5 C10 ! Nobs = 1 ... Value = -59.97 # GEOMETRY PH9 TORSION 1060 2.00 CC4 CC3 CC6 CC1 ! Nobs = 1 ... Value = 60.00 # GEOMETRY PH9 TORSION -1060 2.00 CC9 CC3 CC6 CC1 ! Nobs = 1 ... Value = -59.96 # GEOMETRY PH9 TORSION -1060 2.00 CC4 CC3 CC9 CC8 ! Nobs = 1 ... Value = -59.99 # GEOMETRY PH9 TORSION 1060 2.00 CC6 CC3 CC9 CC8 ! Nobs = 1 ... Value = 59.96 # GEOMETRY PH9 TORSION -1060 2.00 CC4 CC5 CC2 CC1 ! Nobs = 1 ... Value = -59.97 # GEOMETRY PH9 TORSION 1060 2.00 C10 CC5 CC2 CC1 ! Nobs = 1 ... Value = 59.99 # GEOMETRY PH9 TORSION 1060 2.00 CC4 CC5 C10 CC8 ! Nobs = 1 ... Value = 59.95 # GEOMETRY PH9 TORSION -1060 2.00 CC2 CC5 C10 CC8 ! Nobs = 1 ... Value = -60.01 GEOMETRY PH9 PLANE 4 0.02 CC5 CC2 CC1 C ! Torsion Nobs = 1 ... Value = -179.99 # GEOMETRY PH9 TORSION 1060 2.00 CC5 CC2 CC1 CC6 ! Nobs = 1 ... Value = 60.00 # GEOMETRY PH9 TORSION -1060 2.00 CC5 CC2 CC1 CC7 ! Nobs = 1 ... Value = -60.00 GEOMETRY PH9 PLANE 4 0.02 CC3 CC6 CC1 C ! Torsion Nobs = 1 ... Value = -179.99 # GEOMETRY PH9 TORSION -1060 2.00 CC3 CC6 CC1 CC2 ! Nobs = 1 ... Value = -60.02 # GEOMETRY PH9 TORSION 1060 2.00 CC3 CC6 CC1 CC7 ! Nobs = 1 ... Value = 59.96 GEOMETRY PH9 PLANE 4 0.02 C CC1 CC7 CC8 ! Torsion Nobs = 1 ... Value = 179.95 # GEOMETRY PH9 TORSION 1060 2.00 CC2 CC1 CC7 CC8 ! Nobs = 1 ... Value = 59.99 # GEOMETRY PH9 TORSION -1060 2.00 CC6 CC1 CC7 CC8 ! Nobs = 1 ... Value = -59.99 # GEOMETRY PH9 TORSION -1060 2.00 CC5 C10 CC8 CC9 ! Nobs = 1 ... Value = -59.99 # GEOMETRY PH9 TORSION 1060 2.00 CC5 C10 CC8 CC7 ! Nobs = 1 ... Value = 60.03 # GEOMETRY PH9 TORSION 1060 2.00 C10 CC8 CC9 CC3 ! Nobs = 1 ... Value = 60.02 # GEOMETRY PH9 TORSION -1060 2.00 CC7 CC8 CC9 CC3 ! Nobs = 1 ... Value = -60.01 # GEOMETRY PH9 TORSION -1060 2.00 C10 CC8 CC7 CC1 ! Nobs = 1 ... Value = -60.04 # GEOMETRY PH9 TORSION 1060 2.00 CC9 CC8 CC7 CC1 ! Nobs = 1 ... Value = 60.02 ! ! CHIRAL and TRIGONAL restraints ! GEOMETRY PH9 TRIGONAL 0 0.02 CB2 CB3 CB1 C1 ! Nobs = 1 ... Value = -0.19 GEOMETRY PH9 TRIGONAL 0 0.02 CB6 CB4 CB5 OAB ! Nobs = 1 ... Value = 0.00 GEOMETRY PH9 CHIRAL 1 1 C2 C1 N CO2 ! Nobs = 1 ... Value = 35.34 GEOMETRY PH9 TRIGONAL 0 0.02 C N O CC1 ! Nobs = 1 ... Value = 0.00 GEOMETRY PH9 TRIGONAL 0 0.02 CO2 C2 OC1 OC2 ! Nobs = 1 ... Value = 0.01 GEOMETRY PH9 TRIGONAL 0 0.02 CA1 OAB CA2 CA6 ! Nobs = 1 ... Value = 0.17 GEOMETRY PH9 TRIGONAL 0 0.02 CA2 CA1 CA3 BRA2 ! Nobs = 1 ... Value = 0.36 GEOMETRY PH9 CHIRAL 1 1 CC3 CC4 CC6 CC9 ! Nobs = 1 ... Value = 35.27 GEOMETRY PH9 CHIRAL 1 1 CC5 C10 CC2 CC4 ! Nobs = 1 ... Value = 35.30 GEOMETRY PH9 CHIRAL 1 1 CC1 C CC2 CC6 ! Nobs = 1 ... Value = 35.35 GEOMETRY PH9 CHIRAL 1 1 CC8 C10 CC9 CC7 ! Nobs = 1 ... Value = 35.26 !