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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
DB0 DB0 'N-(DIBENZO[B,F]OXEPIN-10-YLMETHYL)-N' non-polymer 38 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DB0
#
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
DB0 CAE C CSP1 0.000 0.000 0.000 0.000
DB0 HAE H H 0.000 0.782 0.014 -0.519
DB0 CAD C CSP 0.000 -0.978 -0.018 0.649
DB0 CAC C CH2 0.000 -2.205 -0.039 1.462
DB0 HAC1 H H 0.000 -2.007 -0.553 2.405
DB0 HAC2 H H 0.000 -2.992 -0.567 0.920
DB0 NAB N NT 0.000 -2.636 1.339 1.734
DB0 CAA C CH3 0.000 -1.743 1.861 2.778
DB0 HAA3 H H 0.000 -1.827 1.261 3.646
DB0 HAA2 H H 0.000 -0.743 1.841 2.430
DB0 HAA1 H H 0.000 -2.016 2.858 3.010
DB0 CAF C CH2 0.000 -3.976 1.251 2.330
DB0 HAF1 H H 0.000 -3.900 0.827 3.334
DB0 HAF2 H H 0.000 -4.608 0.611 1.712
DB0 CAG C C 0.000 -4.580 2.630 2.410
DB0 CAL C CR6 0.000 -4.257 3.460 3.577
DB0 CAK C C1 0.000 -5.359 3.011 1.446
DB0 HAK H H 0.000 -5.534 2.326 0.634
DB0 CAJ C CR6 0.000 -6.016 4.324 1.400
DB0 CAI C CR16 0.000 -7.397 4.411 0.885
DB0 HAI H H 0.000 -7.903 3.516 0.547
DB0 CAH C CR16 0.000 -8.014 5.570 0.834
DB0 HAH H H 0.000 -9.027 5.630 0.456
DB0 CAO C CR16 0.000 -7.322 6.787 1.296
DB0 HAO H H 0.000 -7.827 7.744 1.261
DB0 CAP C CR16 0.000 -6.092 6.708 1.749
DB0 HAP H H 0.000 -5.586 7.604 2.086
DB0 CAQ C CR6 0.000 -5.394 5.405 1.802
DB0 OAR O O2 0.000 -4.124 5.375 2.259
DB0 CAS C CR6 0.000 -4.053 4.751 3.452
DB0 CAT C CR16 0.000 -3.735 5.556 4.652
DB0 HAT H H 0.000 -3.572 6.622 4.556
DB0 CAU C CR16 0.000 -3.650 4.986 5.832
DB0 HAU H H 0.000 -3.416 5.582 6.706
DB0 CAN C CR16 0.000 -3.873 3.537 5.966
DB0 HAN H H 0.000 -3.803 3.064 6.938
DB0 CAM C CR16 0.000 -4.158 2.820 4.903
DB0 HAM H H 0.000 -4.321 1.754 5.000
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
DB0 CAE n/a CAD START
DB0 HAE CAE . .
DB0 CAD CAE CAC .
DB0 CAC CAD NAB .
DB0 HAC1 CAC . .
DB0 HAC2 CAC . .
DB0 NAB CAC CAF .
DB0 CAA NAB HAA1 .
DB0 HAA3 CAA . .
DB0 HAA2 CAA . .
DB0 HAA1 CAA . .
DB0 CAF NAB CAG .
DB0 HAF1 CAF . .
DB0 HAF2 CAF . .
DB0 CAG CAF CAK .
DB0 CAL CAG . .
DB0 CAK CAG CAJ .
DB0 HAK CAK . .
DB0 CAJ CAK CAQ .
DB0 CAI CAJ CAH .
DB0 HAI CAI . .
DB0 CAH CAI CAO .
DB0 HAH CAH . .
DB0 CAO CAH CAP .
DB0 HAO CAO . .
DB0 CAP CAO HAP .
DB0 HAP CAP . .
DB0 CAQ CAJ OAR .
DB0 OAR CAQ CAS .
DB0 CAS OAR CAT .
DB0 CAT CAS CAU .
DB0 HAT CAT . .
DB0 CAU CAT CAN .
DB0 HAU CAU . .
DB0 CAN CAU CAM .
DB0 HAN CAN . .
DB0 CAM CAN HAM .
DB0 HAM CAM . END
DB0 CAL CAM . ADD
DB0 CAL CAS . ADD
DB0 CAQ CAP . 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
DB0 CAL CAM single 1.390 0.020
DB0 CAL CAS double 1.487 0.020
DB0 CAL CAG single 1.500 0.020
DB0 CAM CAN double 1.390 0.020
DB0 HAM CAM single 1.083 0.020
DB0 CAN CAU single 1.390 0.020
DB0 HAN CAN single 1.083 0.020
DB0 CAU CAT double 1.390 0.020
DB0 HAU CAU single 1.083 0.020
DB0 CAT CAS single 1.390 0.020
DB0 HAT CAT single 1.083 0.020
DB0 CAS OAR single 1.370 0.020
DB0 OAR CAQ single 1.370 0.020
DB0 CAQ CAP single 1.390 0.020
DB0 CAQ CAJ double 1.487 0.020
DB0 CAP CAO double 1.390 0.020
DB0 HAP CAP single 1.083 0.020
DB0 CAO CAH single 1.390 0.020
DB0 HAO CAO single 1.083 0.020
DB0 CAH CAI double 1.390 0.020
DB0 HAH CAH single 1.083 0.020
DB0 CAI CAJ single 1.390 0.020
DB0 HAI CAI single 1.083 0.020
DB0 CAJ CAK single 1.480 0.020
DB0 CAK CAG double 1.340 0.020
DB0 HAK CAK single 1.077 0.020
DB0 CAG CAF single 1.510 0.020
DB0 CAF NAB single 1.469 0.020
DB0 HAF1 CAF single 1.092 0.020
DB0 HAF2 CAF single 1.092 0.020
DB0 CAA NAB single 1.469 0.020
DB0 NAB CAC single 1.469 0.020
DB0 HAA1 CAA single 1.059 0.020
DB0 HAA2 CAA single 1.059 0.020
DB0 HAA3 CAA single 1.059 0.020
DB0 CAC CAD single 1.470 0.020
DB0 HAC1 CAC single 1.092 0.020
DB0 HAC2 CAC single 1.092 0.020
DB0 CAD CAE triple 1.278 0.020
DB0 HAE CAE single 1.022 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
DB0 HAE CAE CAD 179.960 3.000
DB0 CAE CAD CAC 180.000 3.000
DB0 CAD CAC HAC1 109.500 3.000
DB0 CAD CAC HAC2 109.500 3.000
DB0 CAD CAC NAB 109.500 3.000
DB0 HAC1 CAC HAC2 107.900 3.000
DB0 HAC1 CAC NAB 109.470 3.000
DB0 HAC2 CAC NAB 109.470 3.000
DB0 CAC NAB CAA 109.470 3.000
DB0 CAC NAB CAF 109.470 3.000
DB0 CAA NAB CAF 109.470 3.000
DB0 NAB CAA HAA3 109.470 3.000
DB0 NAB CAA HAA2 109.470 3.000
DB0 NAB CAA HAA1 109.470 3.000
DB0 HAA3 CAA HAA2 109.470 3.000
DB0 HAA3 CAA HAA1 109.470 3.000
DB0 HAA2 CAA HAA1 109.470 3.000
DB0 NAB CAF HAF1 109.470 3.000
DB0 NAB CAF HAF2 109.470 3.000
DB0 NAB CAF CAG 109.500 3.000
DB0 HAF1 CAF HAF2 107.900 3.000
DB0 HAF1 CAF CAG 109.470 3.000
DB0 HAF2 CAF CAG 109.470 3.000
DB0 CAF CAG CAL 120.000 3.000
DB0 CAF CAG CAK 120.000 3.000
DB0 CAL CAG CAK 120.000 3.000
DB0 CAG CAL CAM 120.000 3.000
DB0 CAG CAL CAS 120.000 3.000
DB0 CAM CAL CAS 120.000 3.000
DB0 CAG CAK HAK 120.000 3.000
DB0 CAG CAK CAJ 120.000 3.000
DB0 HAK CAK CAJ 120.000 3.000
DB0 CAK CAJ CAI 120.000 3.000
DB0 CAK CAJ CAQ 120.000 3.000
DB0 CAI CAJ CAQ 120.000 3.000
DB0 CAJ CAI HAI 120.000 3.000
DB0 CAJ CAI CAH 120.000 3.000
DB0 HAI CAI CAH 120.000 3.000
DB0 CAI CAH HAH 120.000 3.000
DB0 CAI CAH CAO 120.000 3.000
DB0 HAH CAH CAO 120.000 3.000
DB0 CAH CAO HAO 120.000 3.000
DB0 CAH CAO CAP 120.000 3.000
DB0 HAO CAO CAP 120.000 3.000
DB0 CAO CAP HAP 120.000 3.000
DB0 CAO CAP CAQ 120.000 3.000
DB0 HAP CAP CAQ 120.000 3.000
DB0 CAJ CAQ OAR 120.000 3.000
DB0 CAJ CAQ CAP 120.000 3.000
DB0 OAR CAQ CAP 120.000 3.000
DB0 CAQ OAR CAS 120.000 3.000
DB0 OAR CAS CAT 120.000 3.000
DB0 OAR CAS CAL 120.000 3.000
DB0 CAT CAS CAL 120.000 3.000
DB0 CAS CAT HAT 120.000 3.000
DB0 CAS CAT CAU 120.000 3.000
DB0 HAT CAT CAU 120.000 3.000
DB0 CAT CAU HAU 120.000 3.000
DB0 CAT CAU CAN 120.000 3.000
DB0 HAU CAU CAN 120.000 3.000
DB0 CAU CAN HAN 120.000 3.000
DB0 CAU CAN CAM 120.000 3.000
DB0 HAN CAN CAM 120.000 3.000
DB0 CAN CAM HAM 120.000 3.000
DB0 CAN CAM CAL 120.000 3.000
DB0 HAM CAM CAL 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
DB0 var_1 HAE CAE CAD CAC 88.443 20.000 1
DB0 var_2 CAE CAD CAC NAB 0.807 20.000 1
DB0 var_3 CAD CAC NAB CAF 170.009 20.000 1
DB0 var_4 CAC NAB CAA HAA1 -179.971 20.000 1
DB0 var_5 CAC NAB CAF CAG -170.011 20.000 1
DB0 var_6 NAB CAF CAG CAK 94.977 20.000 3
DB0 var_7 CAF CAG CAL CAM -38.495 20.000 1
DB0 CONST_1 CAG CAL CAM CAN 180.000 0.000 0
DB0 CONST_2 CAG CAL CAS OAR 0.000 0.000 0
DB0 CONST_3 CAF CAG CAK CAJ 179.798 0.000 0
DB0 var_8 CAG CAK CAJ CAQ 38.600 20.000 1
DB0 CONST_4 CAK CAJ CAI CAH 180.000 0.000 0
DB0 CONST_5 CAJ CAI CAH CAO 0.000 0.000 0
DB0 CONST_6 CAI CAH CAO CAP 0.000 0.000 0
DB0 CONST_7 CAH CAO CAP CAQ 0.000 0.000 0
DB0 CONST_8 CAK CAJ CAQ OAR 0.000 0.000 0
DB0 CONST_9 CAJ CAQ CAP CAO 0.000 0.000 0
DB0 var_9 CAJ CAQ OAR CAS -69.551 20.000 1
DB0 var_10 CAQ OAR CAS CAT -110.939 20.000 1
DB0 CONST_10 OAR CAS CAT CAU 180.000 0.000 0
DB0 CONST_11 CAS CAT CAU CAN 0.000 0.000 0
DB0 CONST_12 CAT CAU CAN CAM 0.000 0.000 0
DB0 CONST_13 CAU CAN CAM CAL 0.000 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
DB0 chir_01 NAB CAF CAA CAC 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
DB0 plan-1 CAL 0.020
DB0 plan-1 CAM 0.020
DB0 plan-1 CAS 0.020
DB0 plan-1 CAG 0.020
DB0 plan-1 CAN 0.020
DB0 plan-1 CAU 0.020
DB0 plan-1 CAT 0.020
DB0 plan-1 HAM 0.020
DB0 plan-1 HAN 0.020
DB0 plan-1 HAU 0.020
DB0 plan-1 HAT 0.020
DB0 plan-1 OAR 0.020
DB0 plan-2 CAQ 0.020
DB0 plan-2 OAR 0.020
DB0 plan-2 CAP 0.020
DB0 plan-2 CAJ 0.020
DB0 plan-2 CAO 0.020
DB0 plan-2 CAH 0.020
DB0 plan-2 CAI 0.020
DB0 plan-2 HAP 0.020
DB0 plan-2 HAO 0.020
DB0 plan-2 HAH 0.020
DB0 plan-2 HAI 0.020
DB0 plan-2 CAK 0.020
DB0 plan-2 HAK 0.020
DB0 plan-3 CAK 0.020
DB0 plan-3 CAJ 0.020
DB0 plan-3 CAG 0.020
DB0 plan-3 HAK 0.020
DB0 plan-3 CAL 0.020
DB0 plan-3 CAF 0.020
# ------------------------------------------------------
|
