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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
PP8 PP8 '"2-[(1R)-1-(N-(3-METHYLBUTANOYL)-L-V' non-polymer 90 43 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PP8
#
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
PP8 OT2 O O -0.500 0.000 0.000 0.000
PP8 CT C C 0.000 -0.308 -0.152 -1.203
PP8 OT1 O O2 -0.500 0.463 -0.765 -1.973
PP8 C7 C CH3 0.000 1.772 -1.346 -1.527
PP8 H73 H H 0.000 2.408 -0.580 -1.148
PP8 H72 H H 0.000 1.616 -2.067 -0.759
PP8 H71 H H 0.000 2.264 -1.822 -2.343
PP8 C5 C CH1 0.000 -1.609 0.403 -1.724
PP8 H5 H H 0.000 -2.172 -0.395 -2.229
PP8 C6 C CH2 0.000 -1.320 1.529 -2.718
PP8 H61 H H 0.000 -0.731 1.137 -3.550
PP8 H62 H H 0.000 -0.759 2.321 -2.217
PP8 CE2 C CR6 0.000 -2.621 2.085 -3.238
PP8 CD2 C CR16 0.000 -3.195 1.548 -4.377
PP8 HD2 H H 0.000 -2.709 0.731 -4.895
PP8 CG C CR16 0.000 -4.389 2.055 -4.852
PP8 HG H H 0.000 -4.843 1.632 -5.740
PP8 CD1 C CR16 0.000 -5.006 3.104 -4.195
PP8 HD1 H H 0.000 -5.940 3.503 -4.569
PP8 CE1 C CR16 0.000 -4.429 3.643 -3.060
PP8 HE1 H H 0.000 -4.912 4.465 -2.546
PP8 CZ C CR16 0.000 -3.236 3.134 -2.582
PP8 HZ H H 0.000 -2.784 3.557 -1.693
PP8 O5 O O2 0.000 -2.378 0.913 -0.635
PP8 P P P 0.000 -3.705 0.008 -0.537
PP8 O3 O O 0.000 -4.446 0.077 -1.816
PP8 O4 O OH1 0.000 -3.291 -1.519 -0.238
PP8 HO4 H H 0.000 -2.799 -1.738 0.565
PP8 CAL C CH1 0.000 -4.765 0.625 0.811
PP8 HAL H H 0.000 -5.093 1.648 0.581
PP8 CBL C CH2 0.000 -3.975 0.625 2.122
PP8 HBL1 H H 0.000 -3.087 1.251 2.010
PP8 HBL2 H H 0.000 -3.671 -0.396 2.363
PP8 CGL C CH1 0.000 -4.853 1.178 3.246
PP8 HGL H H 0.000 -5.773 0.581 3.320
PP8 CL2 C CH3 0.000 -5.212 2.634 2.944
PP8 HL23 H H 0.000 -5.828 2.676 2.084
PP8 HL22 H H 0.000 -5.730 3.050 3.769
PP8 HL21 H H 0.000 -4.326 3.188 2.770
PP8 CL1 C CH3 0.000 -4.090 1.104 4.571
PP8 HL13 H H 0.000 -3.842 0.096 4.780
PP8 HL12 H H 0.000 -3.203 1.678 4.501
PP8 HL11 H H 0.000 -4.697 1.486 5.350
PP8 NL N NH1 0.000 -5.937 -0.243 0.949
PP8 HNL H H 0.000 -5.905 -1.040 1.568
PP8 C3 C C 0.000 -7.057 0.021 0.249
PP8 O1 O O 0.000 -7.097 0.979 -0.493
PP8 C1 C CH1 0.000 -8.262 -0.872 0.390
PP8 H1 H H 0.000 -8.596 -0.874 1.437
PP8 C2 C CH2 0.000 -7.894 -2.295 -0.030
PP8 H21 H H 0.000 -8.768 -2.942 0.073
PP8 H22 H H 0.000 -7.090 -2.667 0.610
PP8 C4 C C 0.000 -7.435 -2.293 -1.464
PP8 N2 N NH2 0.000 -7.092 -3.450 -2.064
PP8 HN22 H H 0.000 -7.140 -4.324 -1.554
PP8 HN21 H H 0.000 -6.783 -3.454 -3.029
PP8 O2 O O 0.000 -7.376 -1.249 -2.080
PP8 N1 N NH1 0.000 -9.342 -0.375 -0.466
PP8 HN1 H H 0.000 -9.126 0.184 -1.279
PP8 CR C C 0.000 -10.625 -0.663 -0.169
PP8 OV2 O O 0.000 -10.887 -1.315 0.819
PP8 CV6 C CH1 0.000 -11.734 -0.176 -1.066
PP8 HV6 H H 0.000 -11.379 -0.150 -2.106
PP8 CV7 C CH1 0.000 -12.157 1.230 -0.635
PP8 HV7 H H 0.000 -13.019 1.553 -1.236
PP8 CV9 C CH3 0.000 -10.994 2.200 -0.848
PP8 HV93 H H 0.000 -10.689 2.171 -1.863
PP8 HV92 H H 0.000 -11.303 3.183 -0.602
PP8 HV91 H H 0.000 -10.181 1.921 -0.229
PP8 CV8 C CH3 0.000 -12.545 1.214 0.845
PP8 HV83 H H 0.000 -13.351 0.542 0.993
PP8 HV82 H H 0.000 -11.715 0.901 1.425
PP8 HV81 H H 0.000 -12.838 2.187 1.145
PP8 NV2 N NH1 0.000 -12.879 -1.084 -0.963
PP8 HNV2 H H 0.000 -13.052 -1.583 -0.103
PP8 CV5 C C 0.000 -13.702 -1.253 -2.018
PP8 OV1 O O 0.000 -13.492 -0.654 -3.051
PP8 CV1 C CH2 0.000 -14.879 -2.187 -1.913
PP8 HV11 H H 0.000 -15.541 -1.849 -1.112
PP8 HV12 H H 0.000 -14.525 -3.195 -1.689
PP8 CV2 C CH1 0.000 -15.643 -2.196 -3.238
PP8 HV2 H H 0.000 -14.977 -2.536 -4.043
PP8 CV4 C CH3 0.000 -16.139 -0.783 -3.550
PP8 HV43 H H 0.000 -15.312 -0.125 -3.624
PP8 HV42 H H 0.000 -16.668 -0.788 -4.468
PP8 HV41 H H 0.000 -16.782 -0.454 -2.775
PP8 CV3 C CH3 0.000 -16.839 -3.144 -3.131
PP8 HV33 H H 0.000 -16.496 -4.123 -2.915
PP8 HV32 H H 0.000 -17.482 -2.816 -2.356
PP8 HV31 H H 0.000 -17.368 -3.151 -4.049
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
PP8 OT2 n/a CT START
PP8 CT OT2 C5 .
PP8 OT1 CT C7 .
PP8 C7 OT1 H71 .
PP8 H73 C7 . .
PP8 H72 C7 . .
PP8 H71 C7 . .
PP8 C5 CT O5 .
PP8 H5 C5 . .
PP8 C6 C5 CE2 .
PP8 H61 C6 . .
PP8 H62 C6 . .
PP8 CE2 C6 CD2 .
PP8 CD2 CE2 CG .
PP8 HD2 CD2 . .
PP8 CG CD2 CD1 .
PP8 HG CG . .
PP8 CD1 CG CE1 .
PP8 HD1 CD1 . .
PP8 CE1 CD1 CZ .
PP8 HE1 CE1 . .
PP8 CZ CE1 HZ .
PP8 HZ CZ . .
PP8 O5 C5 P .
PP8 P O5 CAL .
PP8 O3 P . .
PP8 O4 P HO4 .
PP8 HO4 O4 . .
PP8 CAL P NL .
PP8 HAL CAL . .
PP8 CBL CAL CGL .
PP8 HBL1 CBL . .
PP8 HBL2 CBL . .
PP8 CGL CBL CL1 .
PP8 HGL CGL . .
PP8 CL2 CGL HL21 .
PP8 HL23 CL2 . .
PP8 HL22 CL2 . .
PP8 HL21 CL2 . .
PP8 CL1 CGL HL11 .
PP8 HL13 CL1 . .
PP8 HL12 CL1 . .
PP8 HL11 CL1 . .
PP8 NL CAL C3 .
PP8 HNL NL . .
PP8 C3 NL C1 .
PP8 O1 C3 . .
PP8 C1 C3 N1 .
PP8 H1 C1 . .
PP8 C2 C1 C4 .
PP8 H21 C2 . .
PP8 H22 C2 . .
PP8 C4 C2 O2 .
PP8 N2 C4 HN21 .
PP8 HN22 N2 . .
PP8 HN21 N2 . .
PP8 O2 C4 . .
PP8 N1 C1 CR .
PP8 HN1 N1 . .
PP8 CR N1 CV6 .
PP8 OV2 CR . .
PP8 CV6 CR NV2 .
PP8 HV6 CV6 . .
PP8 CV7 CV6 CV8 .
PP8 HV7 CV7 . .
PP8 CV9 CV7 HV91 .
PP8 HV93 CV9 . .
PP8 HV92 CV9 . .
PP8 HV91 CV9 . .
PP8 CV8 CV7 HV81 .
PP8 HV83 CV8 . .
PP8 HV82 CV8 . .
PP8 HV81 CV8 . .
PP8 NV2 CV6 CV5 .
PP8 HNV2 NV2 . .
PP8 CV5 NV2 CV1 .
PP8 OV1 CV5 . .
PP8 CV1 CV5 CV2 .
PP8 HV11 CV1 . .
PP8 HV12 CV1 . .
PP8 CV2 CV1 CV3 .
PP8 HV2 CV2 . .
PP8 CV4 CV2 HV41 .
PP8 HV43 CV4 . .
PP8 HV42 CV4 . .
PP8 HV41 CV4 . .
PP8 CV3 CV2 HV31 .
PP8 HV33 CV3 . .
PP8 HV32 CV3 . .
PP8 HV31 CV3 . END
PP8 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
PP8 NV2 CV6 single 1.450 0.020
PP8 CV5 NV2 single 1.330 0.020
PP8 HNV2 NV2 single 1.010 0.020
PP8 CV2 CV1 single 1.524 0.020
PP8 CV1 CV5 single 1.510 0.020
PP8 HV11 CV1 single 1.092 0.020
PP8 HV12 CV1 single 1.092 0.020
PP8 CV7 CV6 single 1.524 0.020
PP8 CV6 CR single 1.500 0.020
PP8 HV6 CV6 single 1.099 0.020
PP8 CV3 CV2 single 1.524 0.020
PP8 CV4 CV2 single 1.524 0.020
PP8 HV2 CV2 single 1.099 0.020
PP8 CV8 CV7 single 1.524 0.020
PP8 CV9 CV7 single 1.524 0.020
PP8 HV7 CV7 single 1.099 0.020
PP8 HV31 CV3 single 1.059 0.020
PP8 HV32 CV3 single 1.059 0.020
PP8 HV33 CV3 single 1.059 0.020
PP8 HV81 CV8 single 1.059 0.020
PP8 HV82 CV8 single 1.059 0.020
PP8 HV83 CV8 single 1.059 0.020
PP8 HV41 CV4 single 1.059 0.020
PP8 HV42 CV4 single 1.059 0.020
PP8 HV43 CV4 single 1.059 0.020
PP8 HV91 CV9 single 1.059 0.020
PP8 HV92 CV9 single 1.059 0.020
PP8 HV93 CV9 single 1.059 0.020
PP8 OV1 CV5 double 1.220 0.020
PP8 OV2 CR double 1.220 0.020
PP8 CR N1 single 1.330 0.020
PP8 N1 C1 single 1.450 0.020
PP8 HN1 N1 single 1.010 0.020
PP8 C2 C1 single 1.524 0.020
PP8 C1 C3 single 1.500 0.020
PP8 H1 C1 single 1.099 0.020
PP8 C4 C2 single 1.510 0.020
PP8 H21 C2 single 1.092 0.020
PP8 H22 C2 single 1.092 0.020
PP8 O2 C4 double 1.220 0.020
PP8 N2 C4 single 1.332 0.020
PP8 HN21 N2 single 1.010 0.020
PP8 HN22 N2 single 1.010 0.020
PP8 O1 C3 double 1.220 0.020
PP8 C3 NL single 1.330 0.020
PP8 NL CAL single 1.450 0.020
PP8 HNL NL single 1.010 0.020
PP8 CBL CAL single 1.524 0.020
PP8 CAL P single 1.815 0.020
PP8 HAL CAL single 1.099 0.020
PP8 CGL CBL single 1.524 0.020
PP8 HBL1 CBL single 1.092 0.020
PP8 HBL2 CBL single 1.092 0.020
PP8 CL1 CGL single 1.524 0.020
PP8 CL2 CGL single 1.524 0.020
PP8 HGL CGL single 1.099 0.020
PP8 HL11 CL1 single 1.059 0.020
PP8 HL12 CL1 single 1.059 0.020
PP8 HL13 CL1 single 1.059 0.020
PP8 HL21 CL2 single 1.059 0.020
PP8 HL22 CL2 single 1.059 0.020
PP8 HL23 CL2 single 1.059 0.020
PP8 O3 P double 1.480 0.020
PP8 O4 P single 1.610 0.020
PP8 P O5 single 1.610 0.020
PP8 HO4 O4 single 0.967 0.020
PP8 O5 C5 single 1.426 0.020
PP8 C6 C5 single 1.524 0.020
PP8 C5 CT single 1.500 0.020
PP8 H5 C5 single 1.099 0.020
PP8 CE2 C6 single 1.511 0.020
PP8 H61 C6 single 1.092 0.020
PP8 H62 C6 single 1.092 0.020
PP8 C7 OT1 single 1.426 0.020
PP8 H71 C7 single 1.059 0.020
PP8 H72 C7 single 1.059 0.020
PP8 H73 C7 single 1.059 0.020
PP8 CE2 CZ double 1.390 0.020
PP8 CD2 CE2 single 1.390 0.020
PP8 CZ CE1 single 1.390 0.020
PP8 HZ CZ single 1.083 0.020
PP8 CG CD2 double 1.390 0.020
PP8 HD2 CD2 single 1.083 0.020
PP8 CE1 CD1 double 1.390 0.020
PP8 HE1 CE1 single 1.083 0.020
PP8 CD1 CG single 1.390 0.020
PP8 HD1 CD1 single 1.083 0.020
PP8 HG CG single 1.083 0.020
PP8 OT1 CT deloc 1.454 0.020
PP8 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
PP8 OT2 CT OT1 119.000 3.000
PP8 OT2 CT C5 120.500 3.000
PP8 OT1 CT C5 120.000 3.000
PP8 CT OT1 C7 120.000 3.000
PP8 OT1 C7 H73 109.470 3.000
PP8 OT1 C7 H72 109.470 3.000
PP8 OT1 C7 H71 109.470 3.000
PP8 H73 C7 H72 109.470 3.000
PP8 H73 C7 H71 109.470 3.000
PP8 H72 C7 H71 109.470 3.000
PP8 CT C5 H5 108.810 3.000
PP8 CT C5 C6 109.470 3.000
PP8 CT C5 O5 109.470 3.000
PP8 H5 C5 C6 108.340 3.000
PP8 H5 C5 O5 109.470 3.000
PP8 C6 C5 O5 109.470 3.000
PP8 C5 C6 H61 109.470 3.000
PP8 C5 C6 H62 109.470 3.000
PP8 C5 C6 CE2 109.470 3.000
PP8 H61 C6 H62 107.900 3.000
PP8 H61 C6 CE2 109.470 3.000
PP8 H62 C6 CE2 109.470 3.000
PP8 C6 CE2 CD2 120.000 3.000
PP8 C6 CE2 CZ 120.000 3.000
PP8 CD2 CE2 CZ 120.000 3.000
PP8 CE2 CD2 HD2 120.000 3.000
PP8 CE2 CD2 CG 120.000 3.000
PP8 HD2 CD2 CG 120.000 3.000
PP8 CD2 CG HG 120.000 3.000
PP8 CD2 CG CD1 120.000 3.000
PP8 HG CG CD1 120.000 3.000
PP8 CG CD1 HD1 120.000 3.000
PP8 CG CD1 CE1 120.000 3.000
PP8 HD1 CD1 CE1 120.000 3.000
PP8 CD1 CE1 HE1 120.000 3.000
PP8 CD1 CE1 CZ 120.000 3.000
PP8 HE1 CE1 CZ 120.000 3.000
PP8 CE1 CZ HZ 120.000 3.000
PP8 CE1 CZ CE2 120.000 3.000
PP8 HZ CZ CE2 120.000 3.000
PP8 C5 O5 P 120.500 3.000
PP8 O5 P O3 109.500 3.000
PP8 O5 P O4 109.500 3.000
PP8 O5 P CAL 109.500 3.000
PP8 O3 P O4 109.500 3.000
PP8 O3 P CAL 109.500 3.000
PP8 O4 P CAL 109.500 3.000
PP8 P O4 HO4 120.000 3.000
PP8 P CAL HAL 109.500 3.000
PP8 P CAL CBL 109.500 3.000
PP8 P CAL NL 109.500 3.000
PP8 HAL CAL CBL 108.340 3.000
PP8 HAL CAL NL 108.550 3.000
PP8 CBL CAL NL 110.000 3.000
PP8 CAL CBL HBL1 109.470 3.000
PP8 CAL CBL HBL2 109.470 3.000
PP8 CAL CBL CGL 111.000 3.000
PP8 HBL1 CBL HBL2 107.900 3.000
PP8 HBL1 CBL CGL 109.470 3.000
PP8 HBL2 CBL CGL 109.470 3.000
PP8 CBL CGL HGL 108.340 3.000
PP8 CBL CGL CL2 111.000 3.000
PP8 CBL CGL CL1 111.000 3.000
PP8 HGL CGL CL2 108.340 3.000
PP8 HGL CGL CL1 108.340 3.000
PP8 CL2 CGL CL1 111.000 3.000
PP8 CGL CL2 HL23 109.470 3.000
PP8 CGL CL2 HL22 109.470 3.000
PP8 CGL CL2 HL21 109.470 3.000
PP8 HL23 CL2 HL22 109.470 3.000
PP8 HL23 CL2 HL21 109.470 3.000
PP8 HL22 CL2 HL21 109.470 3.000
PP8 CGL CL1 HL13 109.470 3.000
PP8 CGL CL1 HL12 109.470 3.000
PP8 CGL CL1 HL11 109.470 3.000
PP8 HL13 CL1 HL12 109.470 3.000
PP8 HL13 CL1 HL11 109.470 3.000
PP8 HL12 CL1 HL11 109.470 3.000
PP8 CAL NL HNL 118.500 3.000
PP8 CAL NL C3 121.500 3.000
PP8 HNL NL C3 120.000 3.000
PP8 NL C3 O1 123.000 3.000
PP8 NL C3 C1 116.500 3.000
PP8 O1 C3 C1 120.500 3.000
PP8 C3 C1 H1 108.810 3.000
PP8 C3 C1 C2 109.470 3.000
PP8 C3 C1 N1 111.600 3.000
PP8 H1 C1 C2 108.340 3.000
PP8 H1 C1 N1 108.550 3.000
PP8 C2 C1 N1 110.000 3.000
PP8 C1 C2 H21 109.470 3.000
PP8 C1 C2 H22 109.470 3.000
PP8 C1 C2 C4 109.470 3.000
PP8 H21 C2 H22 107.900 3.000
PP8 H21 C2 C4 109.470 3.000
PP8 H22 C2 C4 109.470 3.000
PP8 C2 C4 N2 116.500 3.000
PP8 C2 C4 O2 120.500 3.000
PP8 N2 C4 O2 123.000 3.000
PP8 C4 N2 HN22 120.000 3.000
PP8 C4 N2 HN21 120.000 3.000
PP8 HN22 N2 HN21 120.000 3.000
PP8 C1 N1 HN1 118.500 3.000
PP8 C1 N1 CR 121.500 3.000
PP8 HN1 N1 CR 120.000 3.000
PP8 N1 CR OV2 123.000 3.000
PP8 N1 CR CV6 116.500 3.000
PP8 OV2 CR CV6 120.500 3.000
PP8 CR CV6 HV6 108.810 3.000
PP8 CR CV6 CV7 109.470 3.000
PP8 CR CV6 NV2 111.600 3.000
PP8 HV6 CV6 CV7 108.340 3.000
PP8 HV6 CV6 NV2 108.550 3.000
PP8 CV7 CV6 NV2 110.000 3.000
PP8 CV6 CV7 HV7 108.340 3.000
PP8 CV6 CV7 CV9 111.000 3.000
PP8 CV6 CV7 CV8 111.000 3.000
PP8 HV7 CV7 CV9 108.340 3.000
PP8 HV7 CV7 CV8 108.340 3.000
PP8 CV9 CV7 CV8 111.000 3.000
PP8 CV7 CV9 HV93 109.470 3.000
PP8 CV7 CV9 HV92 109.470 3.000
PP8 CV7 CV9 HV91 109.470 3.000
PP8 HV93 CV9 HV92 109.470 3.000
PP8 HV93 CV9 HV91 109.470 3.000
PP8 HV92 CV9 HV91 109.470 3.000
PP8 CV7 CV8 HV83 109.470 3.000
PP8 CV7 CV8 HV82 109.470 3.000
PP8 CV7 CV8 HV81 109.470 3.000
PP8 HV83 CV8 HV82 109.470 3.000
PP8 HV83 CV8 HV81 109.470 3.000
PP8 HV82 CV8 HV81 109.470 3.000
PP8 CV6 NV2 HNV2 118.500 3.000
PP8 CV6 NV2 CV5 121.500 3.000
PP8 HNV2 NV2 CV5 120.000 3.000
PP8 NV2 CV5 OV1 123.000 3.000
PP8 NV2 CV5 CV1 116.500 3.000
PP8 OV1 CV5 CV1 120.500 3.000
PP8 CV5 CV1 HV11 109.470 3.000
PP8 CV5 CV1 HV12 109.470 3.000
PP8 CV5 CV1 CV2 109.470 3.000
PP8 HV11 CV1 HV12 107.900 3.000
PP8 HV11 CV1 CV2 109.470 3.000
PP8 HV12 CV1 CV2 109.470 3.000
PP8 CV1 CV2 HV2 108.340 3.000
PP8 CV1 CV2 CV4 111.000 3.000
PP8 CV1 CV2 CV3 111.000 3.000
PP8 HV2 CV2 CV4 108.340 3.000
PP8 HV2 CV2 CV3 108.340 3.000
PP8 CV4 CV2 CV3 111.000 3.000
PP8 CV2 CV4 HV43 109.470 3.000
PP8 CV2 CV4 HV42 109.470 3.000
PP8 CV2 CV4 HV41 109.470 3.000
PP8 HV43 CV4 HV42 109.470 3.000
PP8 HV43 CV4 HV41 109.470 3.000
PP8 HV42 CV4 HV41 109.470 3.000
PP8 CV2 CV3 HV33 109.470 3.000
PP8 CV2 CV3 HV32 109.470 3.000
PP8 CV2 CV3 HV31 109.470 3.000
PP8 HV33 CV3 HV32 109.470 3.000
PP8 HV33 CV3 HV31 109.470 3.000
PP8 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
PP8 var_1 OT2 CT OT1 C7 0.038 20.000 1
PP8 var_2 CT OT1 C7 H71 -179.984 20.000 1
PP8 var_3 OT2 CT C5 O5 -6.811 20.000 3
PP8 var_4 CT C5 C6 CE2 -179.944 20.000 3
PP8 var_5 C5 C6 CE2 CD2 -90.291 20.000 2
PP8 CONST_1 C6 CE2 CZ CE1 180.000 0.000 0
PP8 CONST_2 C6 CE2 CD2 CG 180.000 0.000 0
PP8 CONST_3 CE2 CD2 CG CD1 0.000 0.000 0
PP8 CONST_4 CD2 CG CD1 CE1 0.000 0.000 0
PP8 CONST_5 CG CD1 CE1 CZ 0.000 0.000 0
PP8 CONST_6 CD1 CE1 CZ CE2 0.000 0.000 0
PP8 var_6 CT C5 O5 P -115.360 20.000 1
PP8 var_7 C5 O5 P CAL -178.626 20.000 1
PP8 var_8 O5 P O4 HO4 60.053 20.000 1
PP8 var_9 O5 P CAL NL -176.932 20.000 1
PP8 var_10 P CAL CBL CGL 178.517 20.000 3
PP8 var_11 CAL CBL CGL CL1 176.792 20.000 3
PP8 var_12 CBL CGL CL2 HL21 -53.935 20.000 3
PP8 var_13 CBL CGL CL1 HL11 179.991 20.000 3
PP8 var_14 P CAL NL C3 -89.905 20.000 3
PP8 CONST_7 CAL NL C3 C1 180.000 0.000 0
PP8 var_15 NL C3 C1 N1 179.935 20.000 3
PP8 var_16 C3 C1 C2 C4 -59.968 20.000 3
PP8 var_17 C1 C2 C4 O2 1.762 20.000 3
PP8 CONST_8 C2 C4 N2 HN21 180.000 0.000 0
PP8 var_18 C3 C1 N1 CR -155.351 20.000 3
PP8 CONST_9 C1 N1 CR CV6 180.000 0.000 0
PP8 var_19 N1 CR CV6 NV2 152.677 20.000 3
PP8 var_20 CR CV6 CV7 CV8 -55.523 20.000 3
PP8 var_21 CV6 CV7 CV9 HV91 -63.156 20.000 3
PP8 var_22 CV6 CV7 CV8 HV81 179.983 20.000 3
PP8 var_23 CR CV6 NV2 CV5 -150.047 20.000 3
PP8 CONST_10 CV6 NV2 CV5 CV1 180.000 0.000 0
PP8 var_24 NV2 CV5 CV1 CV2 -179.971 20.000 3
PP8 var_25 CV5 CV1 CV2 CV3 -179.988 20.000 3
PP8 var_26 CV1 CV2 CV4 HV41 -60.010 20.000 3
PP8 var_27 CV1 CV2 CV3 HV31 179.997 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
PP8 chir_01 CV6 NV2 CV7 CR negativ
PP8 chir_02 CV2 CV1 CV3 CV4 negativ
PP8 chir_03 CV7 CV6 CV8 CV9 negativ
PP8 chir_04 C1 N1 C2 C3 negativ
PP8 chir_05 CAL NL CBL P negativ
PP8 chir_06 CGL CBL CL1 CL2 negativ
PP8 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
PP8 plan-1 NV2 0.020
PP8 plan-1 CV6 0.020
PP8 plan-1 CV5 0.020
PP8 plan-1 HNV2 0.020
PP8 plan-2 CV5 0.020
PP8 plan-2 NV2 0.020
PP8 plan-2 CV1 0.020
PP8 plan-2 OV1 0.020
PP8 plan-2 HNV2 0.020
PP8 plan-3 CR 0.020
PP8 plan-3 CV6 0.020
PP8 plan-3 OV2 0.020
PP8 plan-3 N1 0.020
PP8 plan-3 HN1 0.020
PP8 plan-4 N1 0.020
PP8 plan-4 CR 0.020
PP8 plan-4 C1 0.020
PP8 plan-4 HN1 0.020
PP8 plan-5 C4 0.020
PP8 plan-5 C2 0.020
PP8 plan-5 O2 0.020
PP8 plan-5 N2 0.020
PP8 plan-5 HN22 0.020
PP8 plan-5 HN21 0.020
PP8 plan-6 N2 0.020
PP8 plan-6 C4 0.020
PP8 plan-6 HN21 0.020
PP8 plan-6 HN22 0.020
PP8 plan-7 C3 0.020
PP8 plan-7 C1 0.020
PP8 plan-7 O1 0.020
PP8 plan-7 NL 0.020
PP8 plan-7 HNL 0.020
PP8 plan-8 NL 0.020
PP8 plan-8 C3 0.020
PP8 plan-8 CAL 0.020
PP8 plan-8 HNL 0.020
PP8 plan-9 CE2 0.020
PP8 plan-9 C6 0.020
PP8 plan-9 CZ 0.020
PP8 plan-9 CD2 0.020
PP8 plan-9 CE1 0.020
PP8 plan-9 CD1 0.020
PP8 plan-9 CG 0.020
PP8 plan-9 HZ 0.020
PP8 plan-9 HD2 0.020
PP8 plan-9 HE1 0.020
PP8 plan-9 HD1 0.020
PP8 plan-9 HG 0.020
PP8 plan-10 CT 0.020
PP8 plan-10 C5 0.020
PP8 plan-10 OT1 0.020
PP8 plan-10 OT2 0.020
# ------------------------------------------------------
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