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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
090 090 'N-(2,3-DIHYDRO-7,8-DIMETHOXYIMIDAZO[' non-polymer 42 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_090
#
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
090 OAU O O 0.000 0.000 0.000 0.000
090 CAO C C 0.000 0.453 0.902 -0.702
090 CAP C CR6 0.000 1.894 1.210 -0.704
090 CAV C CR16 0.000 2.818 0.222 -0.437
090 HAV H H 0.000 2.495 -0.790 -0.224
090 CAW C CR16 0.000 4.171 0.544 -0.447
090 HAW H H 0.000 4.925 -0.207 -0.243
090 CAX C CR16 0.000 4.524 1.854 -0.725
090 HAX H H 0.000 5.577 2.106 -0.732
090 NAR N NRD6 0.000 3.635 2.838 -0.988
090 CAQ C CR16 0.000 2.329 2.487 -0.970
090 HAQ H H 0.000 1.589 3.251 -1.175
090 NAN N NH1 0.000 -0.336 1.733 -1.521
090 HAN H H 0.000 0.165 2.435 -2.047
090 CAM C CR6 0.000 -1.721 1.712 -1.701
090 NAG N NR56 1.000 -2.384 2.661 -2.602
090 CAH C CR15 0.000 -1.838 3.660 -3.374
090 HAH H H 0.000 -0.788 3.914 -3.442
090 CAB C CR15 0.000 -2.877 4.284 -4.051
090 HAB H H 0.000 -2.784 5.113 -4.741
090 NAA N NR15 0.000 -4.057 3.651 -3.682
090 HAA H H 0.000 -5.017 3.878 -4.012
090 CAF C CR56 0.000 -3.696 2.657 -2.785
090 CAE C CR66 0.000 -4.490 1.708 -2.091
090 CAK C CR66 0.000 -3.804 0.810 -1.231
090 NAL N NRD6 0.000 -2.472 0.809 -1.040
090 CAD C CR16 0.000 -5.890 1.659 -2.249
090 HAD H H 0.000 -6.389 2.354 -2.913
090 CAC C CR16 0.000 -6.626 0.711 -1.547
090 HAC H H 0.000 -7.702 0.665 -1.660
090 CAI C CR6 0.000 -5.972 -0.176 -0.699
090 OAS O O2 0.000 -6.702 -1.103 -0.014
090 CAY C CH3 0.000 -7.186 -0.723 1.272
090 HAY3 H H 0.000 -6.837 -1.411 1.997
090 HAY2 H H 0.000 -6.835 0.247 1.509
090 HAY1 H H 0.000 -8.245 -0.724 1.265
090 CAJ C CR6 0.000 -4.581 -0.120 -0.549
090 OAT O O2 0.000 -3.977 -1.014 0.295
090 CAZ C CH3 0.000 -3.560 -2.250 -0.272
090 HAZ3 H H 0.000 -3.530 -2.161 -1.327
090 HAZ2 H H 0.000 -2.596 -2.496 0.089
090 HAZ1 H H 0.000 -4.244 -3.011 -0.001
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
090 OAU n/a CAO START
090 CAO OAU NAN .
090 CAP CAO CAV .
090 CAV CAP CAW .
090 HAV CAV . .
090 CAW CAV CAX .
090 HAW CAW . .
090 CAX CAW NAR .
090 HAX CAX . .
090 NAR CAX CAQ .
090 CAQ NAR HAQ .
090 HAQ CAQ . .
090 NAN CAO CAM .
090 HAN NAN . .
090 CAM NAN NAG .
090 NAG CAM CAH .
090 CAH NAG CAB .
090 HAH CAH . .
090 CAB CAH NAA .
090 HAB CAB . .
090 NAA CAB CAF .
090 HAA NAA . .
090 CAF NAA CAE .
090 CAE CAF CAD .
090 CAK CAE NAL .
090 NAL CAK . .
090 CAD CAE CAC .
090 HAD CAD . .
090 CAC CAD CAI .
090 HAC CAC . .
090 CAI CAC CAJ .
090 OAS CAI CAY .
090 CAY OAS HAY1 .
090 HAY3 CAY . .
090 HAY2 CAY . .
090 HAY1 CAY . .
090 CAJ CAI OAT .
090 OAT CAJ CAZ .
090 CAZ OAT HAZ1 .
090 HAZ3 CAZ . .
090 HAZ2 CAZ . .
090 HAZ1 CAZ . END
090 CAP CAQ . ADD
090 CAM NAL . ADD
090 CAK CAJ . ADD
090 CAF NAG . 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
090 CAO OAU double 1.220 0.020
090 CAP CAO single 1.500 0.020
090 NAN CAO single 1.330 0.020
090 CAP CAQ single 1.390 0.020
090 CAV CAP double 1.390 0.020
090 CAQ NAR double 1.337 0.020
090 HAQ CAQ single 1.083 0.020
090 NAR CAX single 1.337 0.020
090 CAX CAW double 1.390 0.020
090 HAX CAX single 1.083 0.020
090 CAW CAV single 1.390 0.020
090 HAW CAW single 1.083 0.020
090 HAV CAV single 1.083 0.020
090 CAM NAN single 1.350 0.020
090 HAN NAN single 1.010 0.020
090 CAM NAL single 1.350 0.020
090 NAG CAM double 1.337 0.020
090 NAL CAK double 1.350 0.020
090 CAK CAJ single 1.490 0.020
090 CAK CAE single 1.490 0.020
090 OAT CAJ single 1.370 0.020
090 CAJ CAI double 1.487 0.020
090 CAZ OAT single 1.426 0.020
090 HAZ1 CAZ single 1.059 0.020
090 HAZ2 CAZ single 1.059 0.020
090 HAZ3 CAZ single 1.059 0.020
090 CAE CAF double 1.390 0.020
090 CAD CAE single 1.390 0.020
090 CAF NAG single 1.337 0.020
090 CAF NAA single 1.340 0.020
090 CAH NAG single 1.337 0.020
090 CAB CAH double 1.380 0.020
090 HAH CAH single 1.083 0.020
090 NAA CAB single 1.350 0.020
090 HAB CAB single 1.083 0.020
090 HAA NAA single 1.040 0.020
090 CAC CAD double 1.390 0.020
090 HAD CAD single 1.083 0.020
090 CAI CAC single 1.390 0.020
090 HAC CAC single 1.083 0.020
090 OAS CAI single 1.370 0.020
090 CAY OAS single 1.426 0.020
090 HAY1 CAY single 1.059 0.020
090 HAY2 CAY single 1.059 0.020
090 HAY3 CAY single 1.059 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
090 OAU CAO CAP 120.500 3.000
090 OAU CAO NAN 123.000 3.000
090 CAP CAO NAN 120.000 3.000
090 CAO CAP CAV 120.000 3.000
090 CAO CAP CAQ 120.000 3.000
090 CAV CAP CAQ 120.000 3.000
090 CAP CAV HAV 120.000 3.000
090 CAP CAV CAW 120.000 3.000
090 HAV CAV CAW 120.000 3.000
090 CAV CAW HAW 120.000 3.000
090 CAV CAW CAX 120.000 3.000
090 HAW CAW CAX 120.000 3.000
090 CAW CAX HAX 120.000 3.000
090 CAW CAX NAR 120.000 3.000
090 HAX CAX NAR 120.000 3.000
090 CAX NAR CAQ 120.000 3.000
090 NAR CAQ HAQ 120.000 3.000
090 NAR CAQ CAP 120.000 3.000
090 HAQ CAQ CAP 120.000 3.000
090 CAO NAN HAN 120.000 3.000
090 CAO NAN CAM 120.000 3.000
090 HAN NAN CAM 120.000 3.000
090 NAN CAM NAG 120.000 3.000
090 NAN CAM NAL 120.000 3.000
090 NAG CAM NAL 120.000 3.000
090 CAM NAG CAH 132.000 3.000
090 CAM NAG CAF 120.000 3.000
090 CAH NAG CAF 108.000 3.000
090 NAG CAH HAH 108.000 3.000
090 NAG CAH CAB 108.000 3.000
090 HAH CAH CAB 126.000 3.000
090 CAH CAB HAB 126.000 3.000
090 CAH CAB NAA 108.000 3.000
090 HAB CAB NAA 126.000 3.000
090 CAB NAA HAA 126.000 3.000
090 CAB NAA CAF 108.000 3.000
090 HAA NAA CAF 126.000 3.000
090 NAA CAF CAE 120.000 3.000
090 NAA CAF NAG 108.000 3.000
090 CAE CAF NAG 120.000 3.000
090 CAF CAE CAK 120.000 3.000
090 CAF CAE CAD 120.000 3.000
090 CAK CAE CAD 120.000 3.000
090 CAE CAK NAL 120.000 3.000
090 CAE CAK CAJ 120.000 3.000
090 NAL CAK CAJ 120.000 3.000
090 CAK NAL CAM 120.000 3.000
090 CAE CAD HAD 120.000 3.000
090 CAE CAD CAC 120.000 3.000
090 HAD CAD CAC 120.000 3.000
090 CAD CAC HAC 120.000 3.000
090 CAD CAC CAI 120.000 3.000
090 HAC CAC CAI 120.000 3.000
090 CAC CAI OAS 120.000 3.000
090 CAC CAI CAJ 120.000 3.000
090 OAS CAI CAJ 120.000 3.000
090 CAI OAS CAY 120.000 3.000
090 OAS CAY HAY3 109.470 3.000
090 OAS CAY HAY2 109.470 3.000
090 OAS CAY HAY1 109.470 3.000
090 HAY3 CAY HAY2 109.470 3.000
090 HAY3 CAY HAY1 109.470 3.000
090 HAY2 CAY HAY1 109.470 3.000
090 CAI CAJ OAT 120.000 3.000
090 CAI CAJ CAK 120.000 3.000
090 OAT CAJ CAK 120.000 3.000
090 CAJ OAT CAZ 120.000 3.000
090 OAT CAZ HAZ3 109.470 3.000
090 OAT CAZ HAZ2 109.470 3.000
090 OAT CAZ HAZ1 109.470 3.000
090 HAZ3 CAZ HAZ2 109.470 3.000
090 HAZ3 CAZ HAZ1 109.470 3.000
090 HAZ2 CAZ HAZ1 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
090 var_1 OAU CAO CAP CAV 28.757 20.000 1
090 CONST_1 CAO CAP CAQ NAR 180.000 0.000 0
090 CONST_2 CAO CAP CAV CAW 180.000 0.000 0
090 CONST_3 CAP CAV CAW CAX 0.000 0.000 0
090 CONST_4 CAV CAW CAX NAR 0.000 0.000 0
090 CONST_5 CAW CAX NAR CAQ 0.000 0.000 0
090 CONST_6 CAX NAR CAQ CAP 0.000 0.000 0
090 CONST_7 OAU CAO NAN CAM 0.000 0.000 0
090 var_2 CAO NAN CAM NAG 179.968 20.000 1
090 CONST_8 NAN CAM NAL CAK 180.000 0.000 0
090 CONST_9 NAN CAM NAG CAH 0.000 0.000 0
090 CONST_10 CAM NAG CAH CAB 180.000 0.000 0
090 CONST_11 NAG CAH CAB NAA 0.000 0.000 0
090 CONST_12 CAH CAB NAA CAF 0.000 0.000 0
090 CONST_13 CAB NAA CAF CAE 180.000 0.000 0
090 CONST_14 NAA CAF NAG CAM 180.000 0.000 0
090 CONST_15 NAA CAF CAE CAD 0.000 0.000 0
090 CONST_16 CAF CAE CAK NAL 0.000 0.000 0
090 CONST_17 CAE CAK CAJ CAI 0.000 0.000 0
090 CONST_18 CAE CAK NAL CAM 0.000 0.000 0
090 CONST_19 CAF CAE CAD CAC 180.000 0.000 0
090 CONST_20 CAE CAD CAC CAI 0.000 0.000 0
090 CONST_21 CAD CAC CAI CAJ 0.000 0.000 0
090 var_3 CAC CAI OAS CAY -89.969 20.000 1
090 var_4 CAI OAS CAY HAY1 117.008 20.000 1
090 CONST_22 CAC CAI CAJ OAT 180.000 0.000 0
090 var_5 CAI CAJ OAT CAZ 89.918 20.000 1
090 var_6 CAJ OAT CAZ HAZ1 -103.210 20.000 1
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
090 plan-1 CAO 0.020
090 plan-1 OAU 0.020
090 plan-1 CAP 0.020
090 plan-1 NAN 0.020
090 plan-1 HAN 0.020
090 plan-2 CAP 0.020
090 plan-2 CAO 0.020
090 plan-2 CAQ 0.020
090 plan-2 CAV 0.020
090 plan-2 NAR 0.020
090 plan-2 CAX 0.020
090 plan-2 CAW 0.020
090 plan-2 HAQ 0.020
090 plan-2 HAX 0.020
090 plan-2 HAW 0.020
090 plan-2 HAV 0.020
090 plan-3 NAN 0.020
090 plan-3 CAO 0.020
090 plan-3 CAM 0.020
090 plan-3 HAN 0.020
090 plan-4 CAM 0.020
090 plan-4 NAN 0.020
090 plan-4 NAL 0.020
090 plan-4 NAG 0.020
090 plan-4 CAK 0.020
090 plan-4 CAJ 0.020
090 plan-4 CAE 0.020
090 plan-4 CAD 0.020
090 plan-4 CAC 0.020
090 plan-4 CAI 0.020
090 plan-4 OAT 0.020
090 plan-4 CAF 0.020
090 plan-4 NAA 0.020
090 plan-4 CAH 0.020
090 plan-4 CAB 0.020
090 plan-4 HAH 0.020
090 plan-4 HAB 0.020
090 plan-4 HAA 0.020
090 plan-4 HAD 0.020
090 plan-4 HAC 0.020
090 plan-4 OAS 0.020
090 plan-4 HAN 0.020
# ------------------------------------------------------
|
