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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
7PY 7PY '7-PYRIDIN-2-YL-N-(3,4,5-TRIMETHOXYPH' non-polymer 47 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_7PY
#
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
7PY CBB C CH3 0.000 0.000 0.000 0.000
7PY HBB1 H H 0.000 -0.359 0.332 0.940
7PY HBB2 H H 0.000 -0.584 -0.820 -0.330
7PY HBB3 H H 0.000 1.011 -0.303 0.096
7PY OBA O O2 0.000 -0.091 1.065 -0.950
7PY CAU C CR6 0.000 -1.405 1.409 -1.029
7PY CAT C CR6 0.000 -1.807 2.425 -1.888
7PY OAY O O2 0.000 -0.885 3.080 -2.646
7PY CAZ C CH3 0.000 -0.777 2.363 -3.877
7PY HAZ3 H H 0.000 -1.719 2.349 -4.362
7PY HAZ2 H H 0.000 -0.067 2.839 -4.503
7PY HAZ1 H H 0.000 -0.466 1.370 -3.683
7PY CAS C CR6 0.000 -3.148 2.779 -1.965
7PY OAW O O2 0.000 -3.541 3.776 -2.801
7PY CAX C CH3 0.000 -4.959 3.898 -2.662
7PY HAX3 H H 0.000 -5.312 4.667 -3.298
7PY HAX2 H H 0.000 -5.420 2.982 -2.926
7PY HAX1 H H 0.000 -5.196 4.135 -1.657
7PY CAV C CR16 0.000 -2.344 0.742 -0.257
7PY HAV H H 0.000 -2.032 -0.053 0.408
7PY CAF C CR6 0.000 -3.685 1.093 -0.338
7PY CAR C CR16 0.000 -4.086 2.112 -1.192
7PY HAR H H 0.000 -5.132 2.385 -1.255
7PY NAE N NH1 0.000 -4.633 0.420 0.441
7PY HAE H H 0.000 -5.440 0.914 0.795
7PY CAD C CR6 0.000 -4.465 -0.926 0.726
7PY NAC N NRD6 0.000 -3.460 -1.580 0.158
7PY CAB C CR16 0.000 -3.257 -2.864 0.399
7PY HAB H H 0.000 -2.434 -3.391 -0.068
7PY CAA C CR56 0.000 -4.124 -3.525 1.266
7PY CAL C CR15 0.000 -4.237 -4.894 1.774
7PY HAL H H 0.000 -3.588 -5.727 1.533
7PY CAK C CR15 0.000 -5.299 -4.920 2.594
7PY HAK H H 0.000 -5.650 -5.793 3.130
7PY NAI N NR5 0.000 -5.876 -3.674 2.652
7PY CAH C CR56 0.000 -5.183 -2.800 1.853
7PY NAG N NRD6 0.000 -5.310 -1.511 1.560
7PY CAJ C CR6 0.000 -7.000 -3.345 3.412
7PY NAQ N NRD6 0.000 -7.043 -2.188 4.051
7PY CAP C CR16 0.000 -8.089 -1.837 4.777
7PY HAP H H 0.000 -8.092 -0.878 5.281
7PY CAO C CR16 0.000 -9.178 -2.676 4.901
7PY HAO H H 0.000 -10.031 -2.381 5.501
7PY CAN C CR16 0.000 -9.169 -3.901 4.250
7PY HAN H H 0.000 -10.011 -4.578 4.332
7PY CAM C CR16 0.000 -8.062 -4.239 3.492
7PY HAM H H 0.000 -8.022 -5.187 2.970
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
7PY CBB n/a OBA START
7PY HBB1 CBB . .
7PY HBB2 CBB . .
7PY HBB3 CBB . .
7PY OBA CBB CAU .
7PY CAU OBA CAV .
7PY CAT CAU CAS .
7PY OAY CAT CAZ .
7PY CAZ OAY HAZ1 .
7PY HAZ3 CAZ . .
7PY HAZ2 CAZ . .
7PY HAZ1 CAZ . .
7PY CAS CAT OAW .
7PY OAW CAS CAX .
7PY CAX OAW HAX1 .
7PY HAX3 CAX . .
7PY HAX2 CAX . .
7PY HAX1 CAX . .
7PY CAV CAU CAF .
7PY HAV CAV . .
7PY CAF CAV NAE .
7PY CAR CAF HAR .
7PY HAR CAR . .
7PY NAE CAF CAD .
7PY HAE NAE . .
7PY CAD NAE NAC .
7PY NAC CAD CAB .
7PY CAB NAC CAA .
7PY HAB CAB . .
7PY CAA CAB CAL .
7PY CAL CAA CAK .
7PY HAL CAL . .
7PY CAK CAL NAI .
7PY HAK CAK . .
7PY NAI CAK CAJ .
7PY CAH NAI NAG .
7PY NAG CAH . .
7PY CAJ NAI NAQ .
7PY NAQ CAJ CAP .
7PY CAP NAQ CAO .
7PY HAP CAP . .
7PY CAO CAP CAN .
7PY HAO CAO . .
7PY CAN CAO CAM .
7PY HAN CAN . .
7PY CAM CAN HAM .
7PY HAM CAM . END
7PY CAS CAR . ADD
7PY CAD NAG . ADD
7PY CAH CAA . ADD
7PY CAJ CAM . 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
7PY CAX OAW single 1.426 0.020
7PY HAX1 CAX single 1.059 0.020
7PY HAX2 CAX single 1.059 0.020
7PY HAX3 CAX single 1.059 0.020
7PY OAW CAS single 1.370 0.020
7PY CAS CAR double 1.390 0.020
7PY CAS CAT single 1.487 0.020
7PY CAR CAF single 1.390 0.020
7PY HAR CAR single 1.083 0.020
7PY OAY CAT single 1.370 0.020
7PY CAT CAU double 1.487 0.020
7PY CAZ OAY single 1.426 0.020
7PY HAZ1 CAZ single 1.059 0.020
7PY HAZ2 CAZ single 1.059 0.020
7PY HAZ3 CAZ single 1.059 0.020
7PY CAU OBA single 1.370 0.020
7PY CAV CAU single 1.390 0.020
7PY OBA CBB single 1.426 0.020
7PY HBB1 CBB single 1.059 0.020
7PY HBB2 CBB single 1.059 0.020
7PY HBB3 CBB single 1.059 0.020
7PY CAF CAV double 1.390 0.020
7PY HAV CAV single 1.083 0.020
7PY NAE CAF single 1.350 0.020
7PY CAD NAE single 1.350 0.020
7PY HAE NAE single 1.010 0.020
7PY CAD NAG single 1.350 0.020
7PY NAC CAD double 1.350 0.020
7PY NAG CAH double 1.355 0.020
7PY CAH CAA single 1.490 0.020
7PY CAH NAI single 1.337 0.020
7PY CAB NAC single 1.337 0.020
7PY CAA CAB double 1.390 0.020
7PY HAB CAB single 1.083 0.020
7PY CAL CAA single 1.440 0.020
7PY CAK CAL double 1.380 0.020
7PY HAL CAL single 1.083 0.020
7PY NAI CAK single 1.337 0.020
7PY HAK CAK single 1.083 0.020
7PY CAJ NAI single 1.337 0.020
7PY CAJ CAM double 1.390 0.020
7PY NAQ CAJ single 1.350 0.020
7PY CAM CAN single 1.390 0.020
7PY HAM CAM single 1.083 0.020
7PY CAN CAO double 1.390 0.020
7PY HAN CAN single 1.083 0.020
7PY CAO CAP single 1.390 0.020
7PY HAO CAO single 1.083 0.020
7PY CAP NAQ double 1.337 0.020
7PY HAP CAP single 1.083 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
7PY HBB1 CBB HBB2 109.470 3.000
7PY HBB1 CBB HBB3 109.470 3.000
7PY HBB2 CBB HBB3 109.470 3.000
7PY HBB1 CBB OBA 109.470 3.000
7PY HBB2 CBB OBA 109.470 3.000
7PY HBB3 CBB OBA 109.470 3.000
7PY CBB OBA CAU 120.000 3.000
7PY OBA CAU CAT 120.000 3.000
7PY OBA CAU CAV 120.000 3.000
7PY CAT CAU CAV 120.000 3.000
7PY CAU CAT OAY 120.000 3.000
7PY CAU CAT CAS 120.000 3.000
7PY OAY CAT CAS 120.000 3.000
7PY CAT OAY CAZ 120.000 3.000
7PY OAY CAZ HAZ3 109.470 3.000
7PY OAY CAZ HAZ2 109.470 3.000
7PY OAY CAZ HAZ1 109.470 3.000
7PY HAZ3 CAZ HAZ2 109.470 3.000
7PY HAZ3 CAZ HAZ1 109.470 3.000
7PY HAZ2 CAZ HAZ1 109.470 3.000
7PY CAT CAS OAW 120.000 3.000
7PY CAT CAS CAR 120.000 3.000
7PY OAW CAS CAR 120.000 3.000
7PY CAS OAW CAX 120.000 3.000
7PY OAW CAX HAX3 109.470 3.000
7PY OAW CAX HAX2 109.470 3.000
7PY OAW CAX HAX1 109.470 3.000
7PY HAX3 CAX HAX2 109.470 3.000
7PY HAX3 CAX HAX1 109.470 3.000
7PY HAX2 CAX HAX1 109.470 3.000
7PY CAU CAV HAV 120.000 3.000
7PY CAU CAV CAF 120.000 3.000
7PY HAV CAV CAF 120.000 3.000
7PY CAV CAF CAR 120.000 3.000
7PY CAV CAF NAE 120.000 3.000
7PY CAR CAF NAE 120.000 3.000
7PY CAF CAR HAR 120.000 3.000
7PY CAF CAR CAS 120.000 3.000
7PY HAR CAR CAS 120.000 3.000
7PY CAF NAE HAE 120.000 3.000
7PY CAF NAE CAD 120.000 3.000
7PY HAE NAE CAD 120.000 3.000
7PY NAE CAD NAC 120.000 3.000
7PY NAE CAD NAG 120.000 3.000
7PY NAC CAD NAG 120.000 3.000
7PY CAD NAC CAB 120.000 3.000
7PY NAC CAB HAB 120.000 3.000
7PY NAC CAB CAA 120.000 3.000
7PY HAB CAB CAA 120.000 3.000
7PY CAB CAA CAL 126.000 3.000
7PY CAB CAA CAH 120.000 3.000
7PY CAL CAA CAH 120.000 3.000
7PY CAA CAL HAL 108.000 3.000
7PY CAA CAL CAK 108.000 3.000
7PY HAL CAL CAK 126.000 3.000
7PY CAL CAK HAK 126.000 3.000
7PY CAL CAK NAI 108.000 3.000
7PY HAK CAK NAI 126.000 3.000
7PY CAK NAI CAH 108.000 3.000
7PY CAK NAI CAJ 108.000 3.000
7PY CAH NAI CAJ 108.000 3.000
7PY NAI CAH NAG 132.000 3.000
7PY NAI CAH CAA 108.000 3.000
7PY NAG CAH CAA 120.000 3.000
7PY CAH NAG CAD 120.000 3.000
7PY NAI CAJ NAQ 120.000 3.000
7PY NAI CAJ CAM 132.000 3.000
7PY NAQ CAJ CAM 120.000 3.000
7PY CAJ NAQ CAP 120.000 3.000
7PY NAQ CAP HAP 120.000 3.000
7PY NAQ CAP CAO 120.000 3.000
7PY HAP CAP CAO 120.000 3.000
7PY CAP CAO HAO 120.000 3.000
7PY CAP CAO CAN 120.000 3.000
7PY HAO CAO CAN 120.000 3.000
7PY CAO CAN HAN 120.000 3.000
7PY CAO CAN CAM 120.000 3.000
7PY HAN CAN CAM 120.000 3.000
7PY CAN CAM HAM 120.000 3.000
7PY CAN CAM CAJ 120.000 3.000
7PY HAM CAM CAJ 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
7PY var_1 HBB3 CBB OBA CAU -179.982 20.000 1
7PY var_2 CBB OBA CAU CAV -0.009 20.000 1
7PY CONST_1 OBA CAU CAT CAS 180.000 0.000 0
7PY var_3 CAU CAT OAY CAZ 89.953 20.000 1
7PY var_4 CAT OAY CAZ HAZ1 -59.979 20.000 1
7PY CONST_2 CAU CAT CAS OAW 180.000 0.000 0
7PY CONST_3 CAT CAS CAR CAF 0.000 0.000 0
7PY var_5 CAT CAS OAW CAX 179.748 20.000 1
7PY var_6 CAS OAW CAX HAX1 59.994 20.000 1
7PY CONST_4 OBA CAU CAV CAF 180.000 0.000 0
7PY CONST_5 CAU CAV CAF NAE 180.000 0.000 0
7PY CONST_6 CAV CAF CAR CAS 0.000 0.000 0
7PY var_7 CAV CAF NAE CAD -33.650 20.000 1
7PY var_8 CAF NAE CAD NAC -5.590 20.000 1
7PY CONST_7 NAE CAD NAG CAH 180.000 0.000 0
7PY CONST_8 NAE CAD NAC CAB 180.000 0.000 0
7PY CONST_9 CAD NAC CAB CAA 0.000 0.000 0
7PY CONST_10 NAC CAB CAA CAL 180.000 0.000 0
7PY CONST_11 CAB CAA CAL CAK 180.000 0.000 0
7PY CONST_12 CAA CAL CAK NAI 0.000 0.000 0
7PY CONST_13 CAL CAK NAI CAJ 180.000 0.000 0
7PY CONST_14 CAK NAI CAH NAG 180.000 0.000 0
7PY CONST_15 NAI CAH CAA CAB 180.000 0.000 0
7PY CONST_16 NAI CAH NAG CAD 180.000 0.000 0
7PY var_9 CAK NAI CAJ NAQ 139.731 20.000 1
7PY CONST_17 NAI CAJ CAM CAN 180.000 0.000 0
7PY CONST_18 NAI CAJ NAQ CAP 180.000 0.000 0
7PY CONST_19 CAJ NAQ CAP CAO 0.000 0.000 0
7PY CONST_20 NAQ CAP CAO CAN 0.000 0.000 0
7PY CONST_21 CAP CAO CAN CAM 0.000 0.000 0
7PY CONST_22 CAO CAN CAM CAJ 0.000 0.000 0
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
7PY plan-1 CAS 0.020
7PY plan-1 OAW 0.020
7PY plan-1 CAR 0.020
7PY plan-1 CAT 0.020
7PY plan-1 CAU 0.020
7PY plan-1 CAV 0.020
7PY plan-1 CAF 0.020
7PY plan-1 HAR 0.020
7PY plan-1 OAY 0.020
7PY plan-1 OBA 0.020
7PY plan-1 HAV 0.020
7PY plan-1 NAE 0.020
7PY plan-1 HAE 0.020
7PY plan-2 NAE 0.020
7PY plan-2 CAF 0.020
7PY plan-2 CAD 0.020
7PY plan-2 HAE 0.020
7PY plan-3 CAD 0.020
7PY plan-3 NAE 0.020
7PY plan-3 NAG 0.020
7PY plan-3 NAC 0.020
7PY plan-3 CAB 0.020
7PY plan-3 CAH 0.020
7PY plan-3 CAA 0.020
7PY plan-3 NAI 0.020
7PY plan-3 CAL 0.020
7PY plan-3 CAK 0.020
7PY plan-3 HAB 0.020
7PY plan-3 HAL 0.020
7PY plan-3 HAK 0.020
7PY plan-3 CAJ 0.020
7PY plan-3 HAE 0.020
7PY plan-4 CAJ 0.020
7PY plan-4 NAI 0.020
7PY plan-4 CAM 0.020
7PY plan-4 NAQ 0.020
7PY plan-4 CAN 0.020
7PY plan-4 CAO 0.020
7PY plan-4 CAP 0.020
7PY plan-4 HAM 0.020
7PY plan-4 HAN 0.020
7PY plan-4 HAO 0.020
7PY plan-4 HAP 0.020
# ------------------------------------------------------
|
