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|
global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
PP7 PP7 '"METHYL CYCLO[(2S)-2-[[(1R)-1-(N-(L-' non-polymer 91 44 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PP7
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
PP7 OT2 O O -0.500 0.000 0.000 0.000
PP7 CT C C 0.000 -0.591 0.240 1.076
PP7 OT1 O O2 -0.500 -0.424 1.339 1.651
PP7 C7 C CH3 0.000 0.468 2.416 1.111
PP7 H7C H H 0.000 1.469 2.062 1.028
PP7 H7B H H 0.000 0.137 2.724 0.147
PP7 H7A H H 0.000 0.461 3.262 1.758
PP7 C5 C CH1 0.000 -1.504 -0.796 1.680
PP7 HC5 H H 0.000 -2.353 -0.297 2.167
PP7 C6 C CH2 0.000 -0.732 -1.613 2.716
PP7 HC61 H H 0.000 0.314 -1.301 2.718
PP7 HC62 H H 0.000 -0.794 -2.674 2.462
PP7 CE2 C CR6 0.000 -1.328 -1.387 4.080
PP7 CD2 C CR16 0.000 -2.699 -1.411 4.249
PP7 HD2 H H 0.000 -3.346 -1.593 3.400
PP7 CG C CR6 0.000 -3.246 -1.204 5.502
PP7 CD1 C CR16 0.000 -2.421 -0.971 6.586
PP7 HD1 H H 0.000 -2.848 -0.808 7.568
PP7 CE1 C CR16 0.000 -1.049 -0.947 6.417
PP7 HE1 H H 0.000 -0.402 -0.766 7.267
PP7 CZ C CR16 0.000 -0.503 -1.154 5.165
PP7 HZ H H 0.000 0.572 -1.133 5.033
PP7 CB C CH2 0.000 -4.741 -1.230 5.688
PP7 HCB1 H H 0.000 -5.122 -0.210 5.769
PP7 HCB2 H H 0.000 -4.993 -1.785 6.594
PP7 N2 N NH1 0.000 -5.353 -1.897 4.510
PP7 H2 H H 0.000 -5.053 -2.801 4.175
PP7 C4 C C 0.000 -6.359 -1.179 3.918
PP7 O2 O O 0.000 -6.677 -0.090 4.345
PP7 C2 C CH2 0.000 -7.060 -1.775 2.724
PP7 HC22 H H 0.000 -8.082 -2.044 3.000
PP7 HC21 H H 0.000 -6.525 -2.669 2.398
PP7 O5 O O2 0.000 -1.987 -1.662 0.652
PP7 P P P 0.000 -2.482 -0.723 -0.557
PP7 O4 O O 0.000 -1.667 -0.998 -1.761
PP7 O3 O OH1 0.000 -2.314 0.823 -0.137
PP7 HO3 H H 0.000 -2.631 1.521 -0.726
PP7 CAL C CH1 0.000 -4.235 -1.065 -0.917
PP7 HAL H H 0.000 -4.388 -2.150 -1.004
PP7 CBL C CH2 0.000 -4.635 -0.385 -2.228
PP7 HBL1 H H 0.000 -4.382 0.676 -2.179
PP7 HBL2 H H 0.000 -5.710 -0.495 -2.381
PP7 CGL C CH1 0.000 -3.882 -1.037 -3.391
PP7 HGL H H 0.000 -2.801 -0.983 -3.204
PP7 CL2 C CH3 0.000 -4.213 -0.299 -4.689
PP7 HL22 H H 0.000 -3.844 0.692 -4.636
PP7 HL23 H H 0.000 -3.761 -0.800 -5.506
PP7 HL21 H H 0.000 -5.263 -0.278 -4.827
PP7 CL1 C CH3 0.000 -4.306 -2.502 -3.515
PP7 HL12 H H 0.000 -4.079 -3.014 -2.616
PP7 HL13 H H 0.000 -5.349 -2.555 -3.696
PP7 HL11 H H 0.000 -3.786 -2.955 -4.319
PP7 NL N NH1 0.000 -5.062 -0.535 0.188
PP7 HL H H 0.000 -4.798 0.290 0.708
PP7 C3 C C 0.000 -6.204 -1.228 0.464
PP7 O1 O O 0.000 -6.502 -2.209 -0.184
PP7 C1 C CH1 0.000 -7.089 -0.752 1.587
PP7 H1A H H 0.000 -6.724 0.217 1.956
PP7 N1 N NH1 0.000 -8.462 -0.604 1.098
PP7 H1 H H 0.000 -9.102 -1.384 1.149
PP7 CR C C 0.000 -8.870 0.571 0.581
PP7 OV2 O O 0.000 -8.079 1.478 0.437
PP7 CV6 C CH1 0.000 -10.312 0.760 0.185
PP7 HV6 H H 0.000 -10.956 0.177 0.857
PP7 CV7 C CH1 0.000 -10.510 0.283 -1.255
PP7 HCV7 H H 0.000 -11.548 0.472 -1.564
PP7 CV9 C CH3 0.000 -10.219 -1.217 -1.340
PP7 HV93 H H 0.000 -10.916 -1.748 -0.745
PP7 HV92 H H 0.000 -10.299 -1.538 -2.347
PP7 HV91 H H 0.000 -9.238 -1.408 -0.987
PP7 CV8 C CH3 0.000 -9.557 1.041 -2.180
PP7 HV83 H H 0.000 -9.759 2.079 -2.121
PP7 HV82 H H 0.000 -8.557 0.859 -1.883
PP7 HV81 H H 0.000 -9.695 0.712 -3.177
PP7 NV2 N NH1 0.000 -10.664 2.178 0.281
PP7 HV2 H H 0.000 -9.959 2.884 0.127
PP7 CV5 C C 0.000 -11.929 2.540 0.575
PP7 OV1 O O 0.000 -12.775 1.692 0.758
PP7 CV1 C CH2 0.000 -12.291 3.999 0.674
PP7 HV11 H H 0.000 -12.089 4.490 -0.281
PP7 HV12 H H 0.000 -11.692 4.470 1.457
PP7 CV2 C CH1 0.000 -13.776 4.134 1.015
PP7 HCV2 H H 0.000 -13.978 3.639 1.975
PP7 CV4 C CH3 0.000 -14.613 3.475 -0.083
PP7 HV42 H H 0.000 -14.359 2.449 -0.154
PP7 HV43 H H 0.000 -15.642 3.568 0.153
PP7 HV41 H H 0.000 -14.420 3.951 -1.009
PP7 CV3 C CH3 0.000 -14.145 5.616 1.117
PP7 HV33 H H 0.000 -13.566 6.073 1.877
PP7 HV32 H H 0.000 -13.950 6.094 0.191
PP7 HV31 H H 0.000 -15.173 5.710 1.352
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
PP7 OT2 n/a CT START
PP7 CT OT2 C5 .
PP7 OT1 CT C7 .
PP7 C7 OT1 H7A .
PP7 H7C C7 . .
PP7 H7B C7 . .
PP7 H7A C7 . .
PP7 C5 CT O5 .
PP7 HC5 C5 . .
PP7 C6 C5 CE2 .
PP7 HC61 C6 . .
PP7 HC62 C6 . .
PP7 CE2 C6 CD2 .
PP7 CD2 CE2 CG .
PP7 HD2 CD2 . .
PP7 CG CD2 CB .
PP7 CD1 CG CE1 .
PP7 HD1 CD1 . .
PP7 CE1 CD1 CZ .
PP7 HE1 CE1 . .
PP7 CZ CE1 HZ .
PP7 HZ CZ . .
PP7 CB CG N2 .
PP7 HCB1 CB . .
PP7 HCB2 CB . .
PP7 N2 CB C4 .
PP7 H2 N2 . .
PP7 C4 N2 C2 .
PP7 O2 C4 . .
PP7 C2 C4 HC21 .
PP7 HC22 C2 . .
PP7 HC21 C2 . .
PP7 O5 C5 P .
PP7 P O5 CAL .
PP7 O4 P . .
PP7 O3 P HO3 .
PP7 HO3 O3 . .
PP7 CAL P NL .
PP7 HAL CAL . .
PP7 CBL CAL CGL .
PP7 HBL1 CBL . .
PP7 HBL2 CBL . .
PP7 CGL CBL CL1 .
PP7 HGL CGL . .
PP7 CL2 CGL HL21 .
PP7 HL22 CL2 . .
PP7 HL23 CL2 . .
PP7 HL21 CL2 . .
PP7 CL1 CGL HL11 .
PP7 HL12 CL1 . .
PP7 HL13 CL1 . .
PP7 HL11 CL1 . .
PP7 NL CAL C3 .
PP7 HL NL . .
PP7 C3 NL C1 .
PP7 O1 C3 . .
PP7 C1 C3 N1 .
PP7 H1A C1 . .
PP7 N1 C1 CR .
PP7 H1 N1 . .
PP7 CR N1 CV6 .
PP7 OV2 CR . .
PP7 CV6 CR NV2 .
PP7 HV6 CV6 . .
PP7 CV7 CV6 CV8 .
PP7 HCV7 CV7 . .
PP7 CV9 CV7 HV91 .
PP7 HV93 CV9 . .
PP7 HV92 CV9 . .
PP7 HV91 CV9 . .
PP7 CV8 CV7 HV81 .
PP7 HV83 CV8 . .
PP7 HV82 CV8 . .
PP7 HV81 CV8 . .
PP7 NV2 CV6 CV5 .
PP7 HV2 NV2 . .
PP7 CV5 NV2 CV1 .
PP7 OV1 CV5 . .
PP7 CV1 CV5 CV2 .
PP7 HV11 CV1 . .
PP7 HV12 CV1 . .
PP7 CV2 CV1 CV3 .
PP7 HCV2 CV2 . .
PP7 CV4 CV2 HV41 .
PP7 HV42 CV4 . .
PP7 HV43 CV4 . .
PP7 HV41 CV4 . .
PP7 CV3 CV2 HV31 .
PP7 HV33 CV3 . .
PP7 HV32 CV3 . .
PP7 HV31 CV3 . END
PP7 C1 C2 . ADD
PP7 CE2 CZ . ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
PP7 NV2 CV6 single 1.450 0.020
PP7 CV5 NV2 single 1.330 0.020
PP7 HV2 NV2 single 1.010 0.020
PP7 CV2 CV1 single 1.524 0.020
PP7 CV1 CV5 single 1.510 0.020
PP7 HV11 CV1 single 1.092 0.020
PP7 HV12 CV1 single 1.092 0.020
PP7 CV7 CV6 single 1.524 0.020
PP7 CV6 CR single 1.500 0.020
PP7 HV6 CV6 single 1.099 0.020
PP7 CV3 CV2 single 1.524 0.020
PP7 CV4 CV2 single 1.524 0.020
PP7 HCV2 CV2 single 1.099 0.020
PP7 CV8 CV7 single 1.524 0.020
PP7 CV9 CV7 single 1.524 0.020
PP7 HCV7 CV7 single 1.099 0.020
PP7 HV31 CV3 single 1.059 0.020
PP7 HV32 CV3 single 1.059 0.020
PP7 HV33 CV3 single 1.059 0.020
PP7 HV81 CV8 single 1.059 0.020
PP7 HV82 CV8 single 1.059 0.020
PP7 HV83 CV8 single 1.059 0.020
PP7 HV41 CV4 single 1.059 0.020
PP7 HV43 CV4 single 1.059 0.020
PP7 HV42 CV4 single 1.059 0.020
PP7 HV91 CV9 single 1.059 0.020
PP7 HV92 CV9 single 1.059 0.020
PP7 HV93 CV9 single 1.059 0.020
PP7 OV1 CV5 double 1.220 0.020
PP7 OV2 CR double 1.220 0.020
PP7 CR N1 single 1.330 0.020
PP7 N1 C1 single 1.450 0.020
PP7 H1 N1 single 1.010 0.020
PP7 C1 C2 single 1.524 0.020
PP7 C1 C3 single 1.500 0.020
PP7 H1A C1 single 1.099 0.020
PP7 C2 C4 single 1.510 0.020
PP7 HC21 C2 single 1.092 0.020
PP7 HC22 C2 single 1.092 0.020
PP7 O2 C4 double 1.220 0.020
PP7 C4 N2 single 1.330 0.020
PP7 N2 CB single 1.450 0.020
PP7 H2 N2 single 1.010 0.020
PP7 CB CG single 1.511 0.020
PP7 HCB1 CB single 1.092 0.020
PP7 HCB2 CB single 1.092 0.020
PP7 O1 C3 double 1.220 0.020
PP7 C3 NL single 1.330 0.020
PP7 NL CAL single 1.450 0.020
PP7 HL NL single 1.010 0.020
PP7 CBL CAL single 1.524 0.020
PP7 CAL P single 1.815 0.020
PP7 HAL CAL single 1.099 0.020
PP7 CGL CBL single 1.524 0.020
PP7 HBL1 CBL single 1.092 0.020
PP7 HBL2 CBL single 1.092 0.020
PP7 CL1 CGL single 1.524 0.020
PP7 CL2 CGL single 1.524 0.020
PP7 HGL CGL single 1.099 0.020
PP7 HL11 CL1 single 1.059 0.020
PP7 HL13 CL1 single 1.059 0.020
PP7 HL12 CL1 single 1.059 0.020
PP7 HL21 CL2 single 1.059 0.020
PP7 HL23 CL2 single 1.059 0.020
PP7 HL22 CL2 single 1.059 0.020
PP7 O3 P single 1.610 0.020
PP7 O4 P double 1.480 0.020
PP7 P O5 single 1.610 0.020
PP7 HO3 O3 single 0.967 0.020
PP7 O5 C5 single 1.426 0.020
PP7 C6 C5 single 1.524 0.020
PP7 C5 CT single 1.500 0.020
PP7 HC5 C5 single 1.099 0.020
PP7 CE2 C6 single 1.511 0.020
PP7 HC61 C6 single 1.092 0.020
PP7 HC62 C6 single 1.092 0.020
PP7 C7 OT1 single 1.426 0.020
PP7 H7A C7 single 1.059 0.020
PP7 H7B C7 single 1.059 0.020
PP7 H7C C7 single 1.059 0.020
PP7 CE2 CZ double 1.390 0.020
PP7 CD2 CE2 single 1.390 0.020
PP7 CZ CE1 single 1.390 0.020
PP7 HZ CZ single 1.083 0.020
PP7 CG CD2 double 1.390 0.020
PP7 HD2 CD2 single 1.083 0.020
PP7 CE1 CD1 double 1.390 0.020
PP7 HE1 CE1 single 1.083 0.020
PP7 CD1 CG single 1.390 0.020
PP7 HD1 CD1 single 1.083 0.020
PP7 OT1 CT deloc 1.454 0.020
PP7 CT OT2 deloc 1.220 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
PP7 OT2 CT OT1 119.000 3.000
PP7 OT2 CT C5 120.500 3.000
PP7 OT1 CT C5 120.000 3.000
PP7 CT OT1 C7 120.000 3.000
PP7 OT1 C7 H7C 109.470 3.000
PP7 OT1 C7 H7B 109.470 3.000
PP7 OT1 C7 H7A 109.470 3.000
PP7 H7C C7 H7B 109.470 3.000
PP7 H7C C7 H7A 109.470 3.000
PP7 H7B C7 H7A 109.470 3.000
PP7 CT C5 HC5 108.810 3.000
PP7 CT C5 C6 109.470 3.000
PP7 CT C5 O5 109.470 3.000
PP7 HC5 C5 C6 108.340 3.000
PP7 HC5 C5 O5 109.470 3.000
PP7 C6 C5 O5 109.470 3.000
PP7 C5 C6 HC61 109.470 3.000
PP7 C5 C6 HC62 109.470 3.000
PP7 C5 C6 CE2 109.470 3.000
PP7 HC61 C6 HC62 107.900 3.000
PP7 HC61 C6 CE2 109.470 3.000
PP7 HC62 C6 CE2 109.470 3.000
PP7 C6 CE2 CD2 120.000 3.000
PP7 C6 CE2 CZ 120.000 3.000
PP7 CD2 CE2 CZ 120.000 3.000
PP7 CE2 CD2 HD2 120.000 3.000
PP7 CE2 CD2 CG 120.000 3.000
PP7 HD2 CD2 CG 120.000 3.000
PP7 CD2 CG CD1 120.000 3.000
PP7 CD2 CG CB 120.000 3.000
PP7 CD1 CG CB 120.000 3.000
PP7 CG CD1 HD1 120.000 3.000
PP7 CG CD1 CE1 120.000 3.000
PP7 HD1 CD1 CE1 120.000 3.000
PP7 CD1 CE1 HE1 120.000 3.000
PP7 CD1 CE1 CZ 120.000 3.000
PP7 HE1 CE1 CZ 120.000 3.000
PP7 CE1 CZ HZ 120.000 3.000
PP7 CE1 CZ CE2 120.000 3.000
PP7 HZ CZ CE2 120.000 3.000
PP7 CG CB HCB1 109.470 3.000
PP7 CG CB HCB2 109.470 3.000
PP7 CG CB N2 109.500 3.000
PP7 HCB1 CB HCB2 107.900 3.000
PP7 HCB1 CB N2 109.470 3.000
PP7 HCB2 CB N2 109.470 3.000
PP7 CB N2 H2 118.500 3.000
PP7 CB N2 C4 121.500 3.000
PP7 H2 N2 C4 120.000 3.000
PP7 N2 C4 O2 123.000 3.000
PP7 N2 C4 C2 116.500 3.000
PP7 O2 C4 C2 120.500 3.000
PP7 C4 C2 HC22 109.470 3.000
PP7 C4 C2 HC21 109.470 3.000
PP7 C4 C2 C1 109.470 3.000
PP7 HC22 C2 HC21 107.900 3.000
PP7 HC22 C2 C1 109.470 3.000
PP7 HC21 C2 C1 109.470 3.000
PP7 C5 O5 P 120.500 3.000
PP7 O5 P O4 109.500 3.000
PP7 O5 P O3 109.500 3.000
PP7 O5 P CAL 109.500 3.000
PP7 O4 P O3 109.500 3.000
PP7 O4 P CAL 109.500 3.000
PP7 O3 P CAL 109.500 3.000
PP7 P O3 HO3 120.000 3.000
PP7 P CAL HAL 109.500 3.000
PP7 P CAL CBL 109.500 3.000
PP7 P CAL NL 109.500 3.000
PP7 HAL CAL CBL 108.340 3.000
PP7 HAL CAL NL 108.550 3.000
PP7 CBL CAL NL 110.000 3.000
PP7 CAL CBL HBL1 109.470 3.000
PP7 CAL CBL HBL2 109.470 3.000
PP7 CAL CBL CGL 111.000 3.000
PP7 HBL1 CBL HBL2 107.900 3.000
PP7 HBL1 CBL CGL 109.470 3.000
PP7 HBL2 CBL CGL 109.470 3.000
PP7 CBL CGL HGL 108.340 3.000
PP7 CBL CGL CL2 111.000 3.000
PP7 CBL CGL CL1 111.000 3.000
PP7 HGL CGL CL2 108.340 3.000
PP7 HGL CGL CL1 108.340 3.000
PP7 CL2 CGL CL1 111.000 3.000
PP7 CGL CL2 HL22 109.470 3.000
PP7 CGL CL2 HL23 109.470 3.000
PP7 CGL CL2 HL21 109.470 3.000
PP7 HL22 CL2 HL23 109.470 3.000
PP7 HL22 CL2 HL21 109.470 3.000
PP7 HL23 CL2 HL21 109.470 3.000
PP7 CGL CL1 HL12 109.470 3.000
PP7 CGL CL1 HL13 109.470 3.000
PP7 CGL CL1 HL11 109.470 3.000
PP7 HL12 CL1 HL13 109.470 3.000
PP7 HL12 CL1 HL11 109.470 3.000
PP7 HL13 CL1 HL11 109.470 3.000
PP7 CAL NL HL 118.500 3.000
PP7 CAL NL C3 121.500 3.000
PP7 HL NL C3 120.000 3.000
PP7 NL C3 O1 123.000 3.000
PP7 NL C3 C1 116.500 3.000
PP7 O1 C3 C1 120.500 3.000
PP7 C3 C1 H1A 108.810 3.000
PP7 C3 C1 N1 111.600 3.000
PP7 C3 C1 C2 109.470 3.000
PP7 H1A C1 N1 108.550 3.000
PP7 H1A C1 C2 108.340 3.000
PP7 N1 C1 C2 110.000 3.000
PP7 C1 N1 H1 118.500 3.000
PP7 C1 N1 CR 121.500 3.000
PP7 H1 N1 CR 120.000 3.000
PP7 N1 CR OV2 123.000 3.000
PP7 N1 CR CV6 116.500 3.000
PP7 OV2 CR CV6 120.500 3.000
PP7 CR CV6 HV6 108.810 3.000
PP7 CR CV6 CV7 109.470 3.000
PP7 CR CV6 NV2 111.600 3.000
PP7 HV6 CV6 CV7 108.340 3.000
PP7 HV6 CV6 NV2 108.550 3.000
PP7 CV7 CV6 NV2 110.000 3.000
PP7 CV6 CV7 HCV7 108.340 3.000
PP7 CV6 CV7 CV9 111.000 3.000
PP7 CV6 CV7 CV8 111.000 3.000
PP7 HCV7 CV7 CV9 108.340 3.000
PP7 HCV7 CV7 CV8 108.340 3.000
PP7 CV9 CV7 CV8 111.000 3.000
PP7 CV7 CV9 HV93 109.470 3.000
PP7 CV7 CV9 HV92 109.470 3.000
PP7 CV7 CV9 HV91 109.470 3.000
PP7 HV93 CV9 HV92 109.470 3.000
PP7 HV93 CV9 HV91 109.470 3.000
PP7 HV92 CV9 HV91 109.470 3.000
PP7 CV7 CV8 HV83 109.470 3.000
PP7 CV7 CV8 HV82 109.470 3.000
PP7 CV7 CV8 HV81 109.470 3.000
PP7 HV83 CV8 HV82 109.470 3.000
PP7 HV83 CV8 HV81 109.470 3.000
PP7 HV82 CV8 HV81 109.470 3.000
PP7 CV6 NV2 HV2 118.500 3.000
PP7 CV6 NV2 CV5 121.500 3.000
PP7 HV2 NV2 CV5 120.000 3.000
PP7 NV2 CV5 OV1 123.000 3.000
PP7 NV2 CV5 CV1 116.500 3.000
PP7 OV1 CV5 CV1 120.500 3.000
PP7 CV5 CV1 HV11 109.470 3.000
PP7 CV5 CV1 HV12 109.470 3.000
PP7 CV5 CV1 CV2 109.470 3.000
PP7 HV11 CV1 HV12 107.900 3.000
PP7 HV11 CV1 CV2 109.470 3.000
PP7 HV12 CV1 CV2 109.470 3.000
PP7 CV1 CV2 HCV2 108.340 3.000
PP7 CV1 CV2 CV4 111.000 3.000
PP7 CV1 CV2 CV3 111.000 3.000
PP7 HCV2 CV2 CV4 108.340 3.000
PP7 HCV2 CV2 CV3 108.340 3.000
PP7 CV4 CV2 CV3 111.000 3.000
PP7 CV2 CV4 HV42 109.470 3.000
PP7 CV2 CV4 HV43 109.470 3.000
PP7 CV2 CV4 HV41 109.470 3.000
PP7 HV42 CV4 HV43 109.470 3.000
PP7 HV42 CV4 HV41 109.470 3.000
PP7 HV43 CV4 HV41 109.470 3.000
PP7 CV2 CV3 HV33 109.470 3.000
PP7 CV2 CV3 HV32 109.470 3.000
PP7 CV2 CV3 HV31 109.470 3.000
PP7 HV33 CV3 HV32 109.470 3.000
PP7 HV33 CV3 HV31 109.470 3.000
PP7 HV32 CV3 HV31 109.470 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
PP7 var_1 OT2 CT OT1 C7 -0.080 20.000 1
PP7 var_2 CT OT1 C7 H7A -179.988 20.000 1
PP7 var_3 OT2 CT C5 O5 -24.748 20.000 3
PP7 var_4 CT C5 C6 CE2 115.919 20.000 3
PP7 var_5 C5 C6 CE2 CD2 45.086 20.000 2
PP7 CONST_1 C6 CE2 CZ CE1 180.000 0.000 0
PP7 CONST_2 C6 CE2 CD2 CG 180.000 0.000 0
PP7 CONST_3 CE2 CD2 CG CB 180.000 0.000 0
PP7 CONST_4 CD2 CG CD1 CE1 0.000 0.000 0
PP7 CONST_5 CG CD1 CE1 CZ 0.000 0.000 0
PP7 CONST_6 CD1 CE1 CZ CE2 0.000 0.000 0
PP7 var_6 CD2 CG CB N2 17.381 20.000 2
PP7 var_7 CG CB N2 C4 -128.298 20.000 3
PP7 CONST_7 CB N2 C4 C2 180.000 0.000 0
PP7 var_8 N2 C4 C2 C1 -129.431 20.000 3
PP7 var_9 CT C5 O5 P -47.189 20.000 1
PP7 var_10 C5 O5 P CAL -122.474 20.000 1
PP7 var_11 O5 P O3 HO3 -175.158 20.000 1
PP7 var_12 O5 P CAL NL 71.106 20.000 1
PP7 var_13 P CAL CBL CGL 66.414 20.000 3
PP7 var_14 CAL CBL CGL CL1 63.660 20.000 3
PP7 var_15 CBL CGL CL2 HL21 -55.097 20.000 3
PP7 var_16 CBL CGL CL1 HL11 -179.988 20.000 3
PP7 var_17 P CAL NL C3 -147.741 20.000 3
PP7 CONST_8 CAL NL C3 C1 180.000 0.000 0
PP7 var_18 NL C3 C1 N1 127.723 20.000 3
PP7 var_19 C3 C1 C2 C4 111.862 20.000 3
PP7 var_20 C3 C1 N1 CR -90.052 20.000 3
PP7 CONST_9 C1 N1 CR CV6 180.000 0.000 0
PP7 var_21 N1 CR CV6 NV2 152.730 20.000 3
PP7 var_22 CR CV6 CV7 CV8 -56.902 20.000 3
PP7 var_23 CV6 CV7 CV9 HV91 -56.650 20.000 3
PP7 var_24 CV6 CV7 CV8 HV81 -179.954 20.000 3
PP7 var_25 CR CV6 NV2 CV5 -149.987 20.000 3
PP7 CONST_10 CV6 NV2 CV5 CV1 180.000 0.000 0
PP7 var_26 NV2 CV5 CV1 CV2 179.949 20.000 3
PP7 var_27 CV5 CV1 CV2 CV3 179.956 20.000 3
PP7 var_28 CV1 CV2 CV4 HV41 -60.001 20.000 3
PP7 var_29 CV1 CV2 CV3 HV31 179.992 20.000 3
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
PP7 chir_01 CV6 NV2 CV7 CR negativ
PP7 chir_02 CV2 CV1 CV3 CV4 negativ
PP7 chir_03 CV7 CV6 CV8 CV9 negativ
PP7 chir_04 C1 N1 C2 C3 negativ
PP7 chir_05 CAL NL CBL P negativ
PP7 chir_06 CGL CBL CL1 CL2 negativ
PP7 chir_07 C5 O5 C6 CT negativ
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
PP7 plan-1 NV2 0.020
PP7 plan-1 CV6 0.020
PP7 plan-1 CV5 0.020
PP7 plan-1 HV2 0.020
PP7 plan-2 CV5 0.020
PP7 plan-2 NV2 0.020
PP7 plan-2 CV1 0.020
PP7 plan-2 OV1 0.020
PP7 plan-2 HV2 0.020
PP7 plan-3 CR 0.020
PP7 plan-3 CV6 0.020
PP7 plan-3 OV2 0.020
PP7 plan-3 N1 0.020
PP7 plan-3 H1 0.020
PP7 plan-4 N1 0.020
PP7 plan-4 CR 0.020
PP7 plan-4 C1 0.020
PP7 plan-4 H1 0.020
PP7 plan-5 C4 0.020
PP7 plan-5 C2 0.020
PP7 plan-5 O2 0.020
PP7 plan-5 N2 0.020
PP7 plan-5 H2 0.020
PP7 plan-6 N2 0.020
PP7 plan-6 C4 0.020
PP7 plan-6 CB 0.020
PP7 plan-6 H2 0.020
PP7 plan-7 C3 0.020
PP7 plan-7 C1 0.020
PP7 plan-7 O1 0.020
PP7 plan-7 NL 0.020
PP7 plan-7 HL 0.020
PP7 plan-8 NL 0.020
PP7 plan-8 C3 0.020
PP7 plan-8 CAL 0.020
PP7 plan-8 HL 0.020
PP7 plan-9 CE2 0.020
PP7 plan-9 C6 0.020
PP7 plan-9 CZ 0.020
PP7 plan-9 CD2 0.020
PP7 plan-9 CE1 0.020
PP7 plan-9 CD1 0.020
PP7 plan-9 CG 0.020
PP7 plan-9 HZ 0.020
PP7 plan-9 HD2 0.020
PP7 plan-9 HE1 0.020
PP7 plan-9 HD1 0.020
PP7 plan-9 CB 0.020
PP7 plan-10 CT 0.020
PP7 plan-10 C5 0.020
PP7 plan-10 OT1 0.020
PP7 plan-10 OT2 0.020
# ------------------------------------------------------
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