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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
DX7 DX7 '2-amino-4-oxo-6-phenyl-4,7-dihydro-3' non-polymer 28 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DX7
#
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
DX7 NAA N NS 0.000 0.000 0.000 0.000
DX7 CAD C CSP 0.000 -1.061 -0.022 -0.404
DX7 CAO C CR5 0.000 -2.399 -0.049 -0.916
DX7 CAS C CR56 0.000 -3.605 -0.510 -0.214
DX7 CAQ C CR6 0.000 -3.856 -1.037 1.070
DX7 OAC O O 0.000 -2.951 -1.185 1.874
DX7 NAK N NR16 0.000 -5.127 -1.371 1.387
DX7 HNAK H H 0.000 -5.342 -1.762 2.327
DX7 CAM C CR6 0.000 -6.127 -1.199 0.477
DX7 NAB N NH2 0.000 -7.407 -1.547 0.824
DX7 HNAA H H 0.000 -7.603 -1.925 1.743
DX7 HNAB H H 0.000 -8.166 -1.428 0.163
DX7 NAJ N NRD6 0.000 -5.903 -0.710 -0.722
DX7 CAR C CR56 0.000 -4.670 -0.354 -1.110
DX7 NAL N NR15 0.000 -4.173 0.167 -2.272
DX7 HNAL H H 0.000 -4.743 0.387 -3.113
DX7 CAP C CR5 0.000 -2.819 0.359 -2.174
DX7 CAN C CR6 0.000 -1.951 0.904 -3.234
DX7 CAH C CR16 0.000 -2.349 2.032 -3.956
DX7 HAH H H 0.000 -3.296 2.509 -3.739
DX7 CAI C CR16 0.000 -0.726 0.294 -3.522
DX7 HAI H H 0.000 -0.412 -0.581 -2.967
DX7 CAG C CR16 0.000 0.080 0.810 -4.514
DX7 HAG H H 0.000 1.030 0.339 -4.736
DX7 CAE C CR16 0.000 -0.320 1.928 -5.226
DX7 HAE H H 0.000 0.318 2.327 -6.004
DX7 CAF C CR16 0.000 -1.531 2.537 -4.947
DX7 HAF H H 0.000 -1.838 3.411 -5.507
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
DX7 NAA n/a CAD START
DX7 CAD NAA CAO .
DX7 CAO CAD CAP .
DX7 CAS CAO CAR .
DX7 CAQ CAS NAK .
DX7 OAC CAQ . .
DX7 NAK CAQ CAM .
DX7 HNAK NAK . .
DX7 CAM NAK NAJ .
DX7 NAB CAM HNAB .
DX7 HNAA NAB . .
DX7 HNAB NAB . .
DX7 NAJ CAM . .
DX7 CAR CAS NAL .
DX7 NAL CAR HNAL .
DX7 HNAL NAL . .
DX7 CAP CAO CAN .
DX7 CAN CAP CAI .
DX7 CAH CAN HAH .
DX7 HAH CAH . .
DX7 CAI CAN CAG .
DX7 HAI CAI . .
DX7 CAG CAI CAE .
DX7 HAG CAG . .
DX7 CAE CAG CAF .
DX7 HAE CAE . .
DX7 CAF CAE HAF .
DX7 HAF CAF . END
DX7 CAH CAF . ADD
DX7 CAP NAL . ADD
DX7 CAR NAJ . 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
DX7 CAH CAF double 1.390 0.020
DX7 CAH CAN single 1.390 0.020
DX7 CAF CAE single 1.390 0.020
DX7 CAE CAG double 1.390 0.020
DX7 CAG CAI single 1.390 0.020
DX7 CAI CAN double 1.390 0.020
DX7 CAN CAP single 1.490 0.020
DX7 CAP NAL single 1.340 0.020
DX7 CAP CAO double 1.490 0.020
DX7 NAL CAR single 1.340 0.020
DX7 CAR NAJ single 1.355 0.020
DX7 CAR CAS double 1.490 0.020
DX7 NAJ CAM double 1.350 0.020
DX7 NAB CAM single 1.355 0.020
DX7 CAM NAK single 1.337 0.020
DX7 NAK CAQ single 1.337 0.020
DX7 OAC CAQ double 1.250 0.020
DX7 CAQ CAS single 1.490 0.020
DX7 CAS CAO single 1.490 0.020
DX7 CAO CAD single 1.335 0.020
DX7 CAD NAA triple 1.158 0.020
DX7 HAH CAH single 1.083 0.020
DX7 HAF CAF single 1.083 0.020
DX7 HAE CAE single 1.083 0.020
DX7 HAG CAG single 1.083 0.020
DX7 HAI CAI single 1.083 0.020
DX7 HNAL NAL single 1.040 0.020
DX7 HNAB NAB single 1.010 0.020
DX7 HNAA NAB single 1.010 0.020
DX7 HNAK NAK single 1.040 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
DX7 NAA CAD CAO 180.000 3.000
DX7 CAD CAO CAS 108.000 3.000
DX7 CAD CAO CAP 108.000 3.000
DX7 CAS CAO CAP 108.000 3.000
DX7 CAO CAS CAQ 132.000 3.000
DX7 CAO CAS CAR 108.000 3.000
DX7 CAQ CAS CAR 120.000 3.000
DX7 CAS CAQ OAC 120.000 3.000
DX7 CAS CAQ NAK 120.000 3.000
DX7 OAC CAQ NAK 120.000 3.000
DX7 CAQ NAK HNAK 120.000 3.000
DX7 CAQ NAK CAM 120.000 3.000
DX7 HNAK NAK CAM 120.000 3.000
DX7 NAK CAM NAB 120.000 3.000
DX7 NAK CAM NAJ 120.000 3.000
DX7 NAB CAM NAJ 120.000 3.000
DX7 CAM NAB HNAA 120.000 3.000
DX7 CAM NAB HNAB 120.000 3.000
DX7 HNAA NAB HNAB 120.000 3.000
DX7 CAM NAJ CAR 120.000 3.000
DX7 CAS CAR NAL 108.000 3.000
DX7 CAS CAR NAJ 120.000 3.000
DX7 NAL CAR NAJ 132.000 3.000
DX7 CAR NAL HNAL 126.000 3.000
DX7 CAR NAL CAP 108.000 3.000
DX7 HNAL NAL CAP 126.000 3.000
DX7 CAO CAP CAN 126.000 3.000
DX7 CAO CAP NAL 108.000 3.000
DX7 CAN CAP NAL 108.000 3.000
DX7 CAP CAN CAH 120.000 3.000
DX7 CAP CAN CAI 120.000 3.000
DX7 CAH CAN CAI 120.000 3.000
DX7 CAN CAH HAH 120.000 3.000
DX7 CAN CAH CAF 120.000 3.000
DX7 HAH CAH CAF 120.000 3.000
DX7 CAN CAI HAI 120.000 3.000
DX7 CAN CAI CAG 120.000 3.000
DX7 HAI CAI CAG 120.000 3.000
DX7 CAI CAG HAG 120.000 3.000
DX7 CAI CAG CAE 120.000 3.000
DX7 HAG CAG CAE 120.000 3.000
DX7 CAG CAE HAE 120.000 3.000
DX7 CAG CAE CAF 120.000 3.000
DX7 HAE CAE CAF 120.000 3.000
DX7 CAE CAF HAF 120.000 3.000
DX7 CAE CAF CAH 120.000 3.000
DX7 HAF CAF CAH 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
DX7 var_1 NAA CAD CAO CAP -0.074 20.000 1
DX7 CONST_1 CAD CAO CAS CAR 180.000 0.000 0
DX7 CONST_2 CAO CAS CAQ NAK 180.000 0.000 0
DX7 CONST_3 CAS CAQ NAK CAM 0.000 0.000 0
DX7 CONST_4 CAQ NAK CAM NAJ 0.000 0.000 0
DX7 CONST_5 NAK CAM NAB HNAB -179.912 0.000 0
DX7 CONST_6 NAK CAM NAJ CAR 0.000 0.000 0
DX7 CONST_7 CAO CAS CAR NAL 0.000 0.000 0
DX7 CONST_8 CAS CAR NAJ CAM 0.000 0.000 0
DX7 CONST_9 CAS CAR NAL CAP 0.000 0.000 0
DX7 CONST_10 CAD CAO CAP CAN 0.000 0.000 0
DX7 CONST_11 CAO CAP NAL CAR 0.000 0.000 0
DX7 var_2 CAO CAP CAN CAI 44.742 20.000 1
DX7 CONST_12 CAP CAN CAH CAF 180.000 0.000 0
DX7 CONST_13 CAN CAH CAF CAE 0.000 0.000 0
DX7 CONST_14 CAP CAN CAI CAG 180.000 0.000 0
DX7 CONST_15 CAN CAI CAG CAE 0.000 0.000 0
DX7 CONST_16 CAI CAG CAE CAF 0.000 0.000 0
DX7 CONST_17 CAG CAE CAF CAH 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
DX7 plan-1 CAH 0.020
DX7 plan-1 CAF 0.020
DX7 plan-1 CAN 0.020
DX7 plan-1 HAH 0.020
DX7 plan-1 CAE 0.020
DX7 plan-1 CAG 0.020
DX7 plan-1 CAI 0.020
DX7 plan-1 HAF 0.020
DX7 plan-1 HAE 0.020
DX7 plan-1 HAG 0.020
DX7 plan-1 HAI 0.020
DX7 plan-1 CAP 0.020
DX7 plan-2 CAP 0.020
DX7 plan-2 CAN 0.020
DX7 plan-2 NAL 0.020
DX7 plan-2 CAO 0.020
DX7 plan-2 CAR 0.020
DX7 plan-2 HNAL 0.020
DX7 plan-2 NAJ 0.020
DX7 plan-2 CAS 0.020
DX7 plan-2 CAM 0.020
DX7 plan-2 NAK 0.020
DX7 plan-2 CAQ 0.020
DX7 plan-2 NAB 0.020
DX7 plan-2 HNAK 0.020
DX7 plan-2 OAC 0.020
DX7 plan-2 CAD 0.020
DX7 plan-2 HNAA 0.020
DX7 plan-2 HNAB 0.020
DX7 plan-3 NAB 0.020
DX7 plan-3 CAM 0.020
DX7 plan-3 HNAB 0.020
DX7 plan-3 HNAA 0.020
# ------------------------------------------------------
|
