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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
GHC GHC '"N-({4-[(2-amino-6-ethyl-4-oxo-3,4-d' non-polymer 50 32 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GHC
#
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
GHC OAC O OC -0.500 0.000 0.000 0.000
GHC CAV C C 0.000 -0.791 0.782 -0.573
GHC OAF O OC -0.500 -0.465 1.975 -0.762
GHC CAN C CH2 0.000 -2.137 0.287 -1.035
GHC HAN H H 0.000 -2.221 0.417 -2.116
GHC HANA H H 0.000 -2.924 0.859 -0.539
GHC CBG C CH2 0.000 -2.284 -1.195 -0.685
GHC HBG H H 0.000 -2.199 -1.323 0.397
GHC HBGA H H 0.000 -1.495 -1.766 -1.180
GHC CAP C CH1 0.000 -3.650 -1.697 -1.154
GHC HAP H H 0.000 -3.769 -1.487 -2.226
GHC CAW C C 0.000 -3.747 -3.183 -0.919
GHC OAD O OC -0.500 -4.640 -3.642 -0.173
GHC OAG O OC -0.500 -2.935 -3.957 -1.472
GHC NAS N NH1 0.000 -4.706 -1.015 -0.402
GHC HNAS H H 0.000 -4.511 -0.639 0.515
GHC CAX C C 0.000 -5.939 -0.887 -0.933
GHC OAE O O 0.000 -6.174 -1.340 -2.038
GHC CBA C CR6 0.000 -7.001 -0.201 -0.176
GHC CAL C CR16 0.000 -8.280 -0.069 -0.727
GHC HAL H H 0.000 -8.491 -0.471 -1.710
GHC CAJ C CR16 0.000 -9.262 0.568 -0.023
GHC HAJ H H 0.000 -10.253 0.671 -0.449
GHC CAK C CR16 0.000 -6.730 0.324 1.091
GHC HAK H H 0.000 -5.740 0.227 1.518
GHC CAI C CR16 0.000 -7.717 0.960 1.791
GHC HAI H H 0.000 -7.508 1.366 2.773
GHC CAZ C CR6 0.000 -8.992 1.085 1.243
GHC SAT S S2 0.000 -10.261 1.905 2.147
GHC C1 C CR5 0.000 -11.647 1.809 1.063
GHC C5 C CR56 0.000 -12.589 0.701 1.090
GHC C3 C CR5 0.000 -11.913 2.739 0.158
GHC C13 C CH2 0.000 -11.082 3.977 -0.060
GHC H13 H H 0.000 -10.617 4.272 0.883
GHC H13A H H 0.000 -11.723 4.786 -0.417
GHC C29 C CH3 0.000 -9.997 3.687 -1.098
GHC H29B H H 0.000 -10.446 3.401 -2.014
GHC H29A H H 0.000 -9.409 4.556 -1.252
GHC H29 H H 0.000 -9.374 2.901 -0.753
GHC S4 S S2 0.000 -13.357 2.343 -0.755
GHC C4 C CR56 0.000 -13.598 0.849 0.140
GHC N3 N NRD6 0.000 -14.553 -0.097 0.031
GHC C2 C CR6 0.000 -14.564 -1.155 0.805
GHC N2 N NH2 0.000 -15.563 -2.085 0.655
GHC HN2A H H 0.000 -16.283 -1.952 -0.045
GHC HN2 H H 0.000 -15.586 -2.910 1.242
GHC N1 N NR16 0.000 -13.605 -1.356 1.753
GHC HN1 H H 0.000 -13.638 -2.206 2.350
GHC C6 C CR6 0.000 -12.614 -0.458 1.919
GHC O6 O O 0.000 -11.754 -0.633 2.765
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
GHC OAC n/a CAV START
GHC CAV OAC CAN .
GHC OAF CAV . .
GHC CAN CAV CBG .
GHC HAN CAN . .
GHC HANA CAN . .
GHC CBG CAN CAP .
GHC HBG CBG . .
GHC HBGA CBG . .
GHC CAP CBG NAS .
GHC HAP CAP . .
GHC CAW CAP OAG .
GHC OAD CAW . .
GHC OAG CAW . .
GHC NAS CAP CAX .
GHC HNAS NAS . .
GHC CAX NAS CBA .
GHC OAE CAX . .
GHC CBA CAX CAK .
GHC CAL CBA CAJ .
GHC HAL CAL . .
GHC CAJ CAL HAJ .
GHC HAJ CAJ . .
GHC CAK CBA CAI .
GHC HAK CAK . .
GHC CAI CAK CAZ .
GHC HAI CAI . .
GHC CAZ CAI SAT .
GHC SAT CAZ C1 .
GHC C1 SAT C3 .
GHC C5 C1 . .
GHC C3 C1 S4 .
GHC C13 C3 C29 .
GHC H13 C13 . .
GHC H13A C13 . .
GHC C29 C13 H29 .
GHC H29B C29 . .
GHC H29A C29 . .
GHC H29 C29 . .
GHC S4 C3 C4 .
GHC C4 S4 N3 .
GHC N3 C4 C2 .
GHC C2 N3 N1 .
GHC N2 C2 HN2 .
GHC HN2A N2 . .
GHC HN2 N2 . .
GHC N1 C2 C6 .
GHC HN1 N1 . .
GHC C6 N1 O6 .
GHC O6 C6 . END
GHC C4 C5 . ADD
GHC C5 C6 . ADD
GHC CAZ CAJ . 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
GHC N3 C4 single 1.355 0.020
GHC C4 C5 double 1.490 0.020
GHC C4 S4 single 1.695 0.020
GHC C5 C6 single 1.490 0.020
GHC C5 C1 single 1.490 0.020
GHC C6 N1 single 1.337 0.020
GHC O6 C6 double 1.250 0.020
GHC C13 C3 single 1.510 0.020
GHC C29 C13 single 1.513 0.020
GHC H13 C13 single 1.092 0.020
GHC H13A C13 single 1.092 0.020
GHC N1 C2 single 1.337 0.020
GHC HN1 N1 single 1.040 0.020
GHC N2 C2 single 1.355 0.020
GHC HN2 N2 single 1.010 0.020
GHC HN2A N2 single 1.010 0.020
GHC S4 C3 single 1.745 0.020
GHC C3 C1 double 1.490 0.020
GHC C2 N3 double 1.350 0.020
GHC H29 C29 single 1.059 0.020
GHC H29A C29 single 1.059 0.020
GHC H29B C29 single 1.059 0.020
GHC C1 SAT single 1.745 0.020
GHC SAT CAZ single 1.695 0.020
GHC CAZ CAJ double 1.390 0.020
GHC CAZ CAI single 1.390 0.020
GHC CAJ CAL single 1.390 0.020
GHC HAJ CAJ single 1.083 0.020
GHC CAL CBA double 1.390 0.020
GHC HAL CAL single 1.083 0.020
GHC CAI CAK double 1.390 0.020
GHC HAI CAI single 1.083 0.020
GHC CAK CBA single 1.390 0.020
GHC HAK CAK single 1.083 0.020
GHC CBA CAX single 1.500 0.020
GHC CAX NAS single 1.330 0.020
GHC OAE CAX double 1.220 0.020
GHC NAS CAP single 1.450 0.020
GHC HNAS NAS single 1.010 0.020
GHC CAP CBG single 1.524 0.020
GHC CAW CAP single 1.500 0.020
GHC HAP CAP single 1.099 0.020
GHC OAD CAW deloc 1.250 0.020
GHC OAG CAW deloc 1.250 0.020
GHC CBG CAN single 1.524 0.020
GHC HBG CBG single 1.092 0.020
GHC HBGA CBG single 1.092 0.020
GHC CAN CAV single 1.510 0.020
GHC HAN CAN single 1.092 0.020
GHC HANA CAN single 1.092 0.020
GHC CAV OAC deloc 1.250 0.020
GHC OAF CAV deloc 1.250 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
GHC OAC CAV OAF 123.000 3.000
GHC OAC CAV CAN 118.500 3.000
GHC OAF CAV CAN 118.500 3.000
GHC CAV CAN HAN 109.470 3.000
GHC CAV CAN HANA 109.470 3.000
GHC CAV CAN CBG 109.470 3.000
GHC HAN CAN HANA 107.900 3.000
GHC HAN CAN CBG 109.470 3.000
GHC HANA CAN CBG 109.470 3.000
GHC CAN CBG HBG 109.470 3.000
GHC CAN CBG HBGA 109.470 3.000
GHC CAN CBG CAP 111.000 3.000
GHC HBG CBG HBGA 107.900 3.000
GHC HBG CBG CAP 109.470 3.000
GHC HBGA CBG CAP 109.470 3.000
GHC CBG CAP HAP 108.340 3.000
GHC CBG CAP CAW 109.470 3.000
GHC CBG CAP NAS 110.000 3.000
GHC HAP CAP CAW 108.810 3.000
GHC HAP CAP NAS 108.550 3.000
GHC CAW CAP NAS 111.600 3.000
GHC CAP CAW OAD 118.500 3.000
GHC CAP CAW OAG 118.500 3.000
GHC OAD CAW OAG 123.000 3.000
GHC CAP NAS HNAS 118.500 3.000
GHC CAP NAS CAX 121.500 3.000
GHC HNAS NAS CAX 120.000 3.000
GHC NAS CAX OAE 123.000 3.000
GHC NAS CAX CBA 120.000 3.000
GHC OAE CAX CBA 120.500 3.000
GHC CAX CBA CAL 120.000 3.000
GHC CAX CBA CAK 120.000 3.000
GHC CAL CBA CAK 120.000 3.000
GHC CBA CAL HAL 120.000 3.000
GHC CBA CAL CAJ 120.000 3.000
GHC HAL CAL CAJ 120.000 3.000
GHC CAL CAJ HAJ 120.000 3.000
GHC CAL CAJ CAZ 120.000 3.000
GHC HAJ CAJ CAZ 120.000 3.000
GHC CBA CAK HAK 120.000 3.000
GHC CBA CAK CAI 120.000 3.000
GHC HAK CAK CAI 120.000 3.000
GHC CAK CAI HAI 120.000 3.000
GHC CAK CAI CAZ 120.000 3.000
GHC HAI CAI CAZ 120.000 3.000
GHC CAI CAZ SAT 120.000 3.000
GHC CAI CAZ CAJ 120.000 3.000
GHC SAT CAZ CAJ 120.000 3.000
GHC CAZ SAT C1 103.054 3.000
GHC SAT C1 C5 108.000 3.000
GHC SAT C1 C3 108.000 3.000
GHC C5 C1 C3 108.000 3.000
GHC C1 C5 C4 108.000 3.000
GHC C1 C5 C6 132.000 3.000
GHC C4 C5 C6 120.000 3.000
GHC C1 C3 C13 126.000 3.000
GHC C1 C3 S4 108.000 3.000
GHC C13 C3 S4 108.000 3.000
GHC C3 C13 H13 109.470 3.000
GHC C3 C13 H13A 109.470 3.000
GHC C3 C13 C29 109.470 3.000
GHC H13 C13 H13A 107.900 3.000
GHC H13 C13 C29 109.470 3.000
GHC H13A C13 C29 109.470 3.000
GHC C13 C29 H29B 109.470 3.000
GHC C13 C29 H29A 109.470 3.000
GHC C13 C29 H29 109.470 3.000
GHC H29B C29 H29A 109.470 3.000
GHC H29B C29 H29 109.470 3.000
GHC H29A C29 H29 109.470 3.000
GHC C3 S4 C4 92.269 3.000
GHC S4 C4 N3 120.000 3.000
GHC S4 C4 C5 120.000 3.000
GHC N3 C4 C5 120.000 3.000
GHC C4 N3 C2 120.000 3.000
GHC N3 C2 N2 120.000 3.000
GHC N3 C2 N1 120.000 3.000
GHC N2 C2 N1 120.000 3.000
GHC C2 N2 HN2A 120.000 3.000
GHC C2 N2 HN2 120.000 3.000
GHC HN2A N2 HN2 120.000 3.000
GHC C2 N1 HN1 120.000 3.000
GHC C2 N1 C6 120.000 3.000
GHC HN1 N1 C6 120.000 3.000
GHC N1 C6 O6 120.000 3.000
GHC N1 C6 C5 120.000 3.000
GHC O6 C6 C5 120.000 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
GHC var_1 OAC CAV CAN CBG -0.047 20.000 3
GHC var_2 CAV CAN CBG CAP -179.984 20.000 3
GHC var_3 CAN CBG CAP NAS -64.972 20.000 3
GHC var_4 CBG CAP CAW OAG -60.058 20.000 3
GHC var_5 CBG CAP NAS CAX 155.006 20.000 3
GHC CONST_1 CAP NAS CAX CBA 180.000 0.000 0
GHC var_6 NAS CAX CBA CAK 0.253 20.000 1
GHC CONST_2 CAX CBA CAL CAJ 180.000 0.000 0
GHC CONST_3 CBA CAL CAJ CAZ 0.000 0.000 0
GHC CONST_4 CAX CBA CAK CAI 180.000 0.000 0
GHC CONST_5 CBA CAK CAI CAZ 0.000 0.000 0
GHC CONST_6 CAK CAI CAZ SAT 180.000 0.000 0
GHC CONST_7 CAI CAZ CAJ CAL 0.000 0.000 0
GHC var_7 CAI CAZ SAT C1 179.951 20.000 1
GHC var_8 CAZ SAT C1 C3 -89.975 20.000 1
GHC CONST_8 SAT C1 C5 C4 180.000 0.000 0
GHC CONST_9 C1 C5 C6 N1 180.000 0.000 0
GHC CONST_10 SAT C1 C3 S4 180.000 0.000 0
GHC var_9 C1 C3 C13 C29 89.936 20.000 2
GHC var_10 C3 C13 C29 H29 -59.941 20.000 3
GHC CONST_11 C1 C3 S4 C4 0.000 0.000 0
GHC CONST_12 C3 S4 C4 N3 180.000 0.000 0
GHC CONST_13 S4 C4 C5 C1 0.000 0.000 0
GHC CONST_14 S4 C4 N3 C2 180.000 0.000 0
GHC CONST_15 C4 N3 C2 N1 0.000 0.000 0
GHC CONST_16 N3 C2 N2 HN2 179.795 0.000 0
GHC CONST_17 N3 C2 N1 C6 0.000 0.000 0
GHC CONST_18 C2 N1 C6 O6 180.000 0.000 0
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
GHC chir_01 CAP NAS CAW CBG positiv
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
GHC plan-1 C4 0.020
GHC plan-1 C5 0.020
GHC plan-1 N3 0.020
GHC plan-1 S4 0.020
GHC plan-1 C3 0.020
GHC plan-1 C1 0.020
GHC plan-1 C6 0.020
GHC plan-1 N1 0.020
GHC plan-1 O6 0.020
GHC plan-1 C2 0.020
GHC plan-1 HN1 0.020
GHC plan-1 C13 0.020
GHC plan-1 N2 0.020
GHC plan-1 SAT 0.020
GHC plan-1 HN2A 0.020
GHC plan-1 HN2 0.020
GHC plan-2 N2 0.020
GHC plan-2 C2 0.020
GHC plan-2 HN2 0.020
GHC plan-2 HN2A 0.020
GHC plan-3 CAZ 0.020
GHC plan-3 SAT 0.020
GHC plan-3 CAJ 0.020
GHC plan-3 CAI 0.020
GHC plan-3 CAL 0.020
GHC plan-3 CAK 0.020
GHC plan-3 CBA 0.020
GHC plan-3 HAJ 0.020
GHC plan-3 HAL 0.020
GHC plan-3 HAI 0.020
GHC plan-3 HAK 0.020
GHC plan-3 CAX 0.020
GHC plan-4 CAX 0.020
GHC plan-4 CBA 0.020
GHC plan-4 OAE 0.020
GHC plan-4 NAS 0.020
GHC plan-4 HNAS 0.020
GHC plan-5 NAS 0.020
GHC plan-5 CAX 0.020
GHC plan-5 CAP 0.020
GHC plan-5 HNAS 0.020
GHC plan-6 CAW 0.020
GHC plan-6 CAP 0.020
GHC plan-6 OAG 0.020
GHC plan-6 OAD 0.020
GHC plan-7 CAV 0.020
GHC plan-7 CAN 0.020
GHC plan-7 OAF 0.020
GHC plan-7 OAC 0.020
# ------------------------------------------------------
|
