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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
AX8 AX8 '1-(3,4-dichlorobenzyl)-1H-benzimidaz' non-polymer 30 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AX8
#
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
AX8 CLAB CL CL 0.000 0.000 0.000 0.000
AX8 CAN C CR6 0.000 -1.689 0.113 -0.386
AX8 CAO C CR6 0.000 -2.466 -1.032 -0.436
AX8 CLAC CL CL 0.000 -1.752 -2.581 -0.113
AX8 CAG C CR16 0.000 -2.260 1.346 -0.644
AX8 HAG H H 0.000 -1.653 2.242 -0.605
AX8 CAF C CR16 0.000 -3.604 1.436 -0.951
AX8 HAF H H 0.000 -4.051 2.401 -1.152
AX8 CAM C CR6 0.000 -4.380 0.292 -1.000
AX8 CAJ C CR16 0.000 -3.811 -0.941 -0.743
AX8 HAJ H H 0.000 -4.419 -1.837 -0.783
AX8 CAK C CH2 0.000 -5.846 0.391 -1.336
AX8 HAK H H 0.000 -6.166 -0.523 -1.840
AX8 HAKA H H 0.000 -6.011 1.246 -1.994
AX8 NAS N NR5 0.000 -6.618 0.566 -0.103
AX8 CAP C CR5 0.000 -7.145 -0.429 0.670
AX8 NAA N NH2 0.000 -7.033 -1.778 0.410
AX8 HNAB H H 0.000 -7.453 -2.459 1.034
AX8 HNAA H H 0.000 -6.529 -2.104 -0.408
AX8 NAL N NRD5 0.000 -7.770 0.091 1.697
AX8 CAQ C CR56 0.000 -7.691 1.446 1.643
AX8 CAR C CR56 0.000 -6.954 1.771 0.492
AX8 CAH C CR16 0.000 -8.174 2.470 2.461
AX8 HAH H H 0.000 -8.742 2.231 3.352
AX8 CAD C CR16 0.000 -7.925 3.784 2.132
AX8 HAD H H 0.000 -8.302 4.577 2.766
AX8 CAE C CR16 0.000 -7.197 4.098 0.995
AX8 HAE H H 0.000 -7.006 5.136 0.748
AX8 CAI C CR16 0.000 -6.713 3.099 0.176
AX8 HAI H H 0.000 -6.146 3.351 -0.711
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
AX8 CLAB n/a CAN START
AX8 CAN CLAB CAG .
AX8 CAO CAN CLAC .
AX8 CLAC CAO . .
AX8 CAG CAN CAF .
AX8 HAG CAG . .
AX8 CAF CAG CAM .
AX8 HAF CAF . .
AX8 CAM CAF CAK .
AX8 CAJ CAM HAJ .
AX8 HAJ CAJ . .
AX8 CAK CAM NAS .
AX8 HAK CAK . .
AX8 HAKA CAK . .
AX8 NAS CAK CAP .
AX8 CAP NAS NAL .
AX8 NAA CAP HNAA .
AX8 HNAB NAA . .
AX8 HNAA NAA . .
AX8 NAL CAP CAQ .
AX8 CAQ NAL CAH .
AX8 CAR CAQ . .
AX8 CAH CAQ CAD .
AX8 HAH CAH . .
AX8 CAD CAH CAE .
AX8 HAD CAD . .
AX8 CAE CAD CAI .
AX8 HAE CAE . .
AX8 CAI CAE HAI .
AX8 HAI CAI . END
AX8 CAJ CAO . ADD
AX8 NAS CAR . ADD
AX8 CAR CAI . 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
AX8 CAJ CAO double 1.390 0.020
AX8 CAJ CAM single 1.390 0.020
AX8 CLAC CAO single 1.795 0.020
AX8 CAO CAN single 1.487 0.020
AX8 CAN CLAB single 1.795 0.020
AX8 CAG CAN double 1.390 0.020
AX8 CAF CAG single 1.390 0.020
AX8 CAM CAF double 1.390 0.020
AX8 CAK CAM single 1.511 0.020
AX8 NAS CAK single 1.462 0.020
AX8 NAS CAR single 1.337 0.020
AX8 CAP NAS single 1.337 0.020
AX8 CAR CAI double 1.390 0.020
AX8 CAR CAQ single 1.490 0.020
AX8 CAI CAE single 1.390 0.020
AX8 CAE CAD double 1.390 0.020
AX8 CAD CAH single 1.390 0.020
AX8 CAH CAQ double 1.390 0.020
AX8 CAQ NAL single 1.350 0.020
AX8 NAL CAP double 1.350 0.020
AX8 NAA CAP single 1.355 0.020
AX8 HAJ CAJ single 1.083 0.020
AX8 HAG CAG single 1.083 0.020
AX8 HAF CAF single 1.083 0.020
AX8 HAK CAK single 1.092 0.020
AX8 HAKA CAK single 1.092 0.020
AX8 HAI CAI single 1.083 0.020
AX8 HAE CAE single 1.083 0.020
AX8 HAD CAD single 1.083 0.020
AX8 HAH CAH single 1.083 0.020
AX8 HNAA NAA single 1.010 0.020
AX8 HNAB NAA single 1.010 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
AX8 CLAB CAN CAO 120.000 3.000
AX8 CLAB CAN CAG 120.000 3.000
AX8 CAO CAN CAG 120.000 3.000
AX8 CAN CAO CLAC 120.000 3.000
AX8 CAN CAO CAJ 120.000 3.000
AX8 CLAC CAO CAJ 120.000 3.000
AX8 CAN CAG HAG 120.000 3.000
AX8 CAN CAG CAF 120.000 3.000
AX8 HAG CAG CAF 120.000 3.000
AX8 CAG CAF HAF 120.000 3.000
AX8 CAG CAF CAM 120.000 3.000
AX8 HAF CAF CAM 120.000 3.000
AX8 CAF CAM CAJ 120.000 3.000
AX8 CAF CAM CAK 120.000 3.000
AX8 CAJ CAM CAK 120.000 3.000
AX8 CAM CAJ HAJ 120.000 3.000
AX8 CAM CAJ CAO 120.000 3.000
AX8 HAJ CAJ CAO 120.000 3.000
AX8 CAM CAK HAK 109.470 3.000
AX8 CAM CAK HAKA 109.470 3.000
AX8 CAM CAK NAS 109.500 3.000
AX8 HAK CAK HAKA 107.900 3.000
AX8 HAK CAK NAS 109.500 3.000
AX8 HAKA CAK NAS 109.500 3.000
AX8 CAK NAS CAP 126.000 3.000
AX8 CAK NAS CAR 126.000 3.000
AX8 CAP NAS CAR 108.000 3.000
AX8 NAS CAP NAA 108.000 3.000
AX8 NAS CAP NAL 108.000 3.000
AX8 NAA CAP NAL 108.000 3.000
AX8 CAP NAA HNAB 120.000 3.000
AX8 CAP NAA HNAA 120.000 3.000
AX8 HNAB NAA HNAA 120.000 3.000
AX8 CAP NAL CAQ 108.000 3.000
AX8 NAL CAQ CAR 108.000 3.000
AX8 NAL CAQ CAH 132.000 3.000
AX8 CAR CAQ CAH 120.000 3.000
AX8 CAQ CAR NAS 108.000 3.000
AX8 CAQ CAR CAI 120.000 3.000
AX8 NAS CAR CAI 132.000 3.000
AX8 CAQ CAH HAH 120.000 3.000
AX8 CAQ CAH CAD 120.000 3.000
AX8 HAH CAH CAD 120.000 3.000
AX8 CAH CAD HAD 120.000 3.000
AX8 CAH CAD CAE 120.000 3.000
AX8 HAD CAD CAE 120.000 3.000
AX8 CAD CAE HAE 120.000 3.000
AX8 CAD CAE CAI 120.000 3.000
AX8 HAE CAE CAI 120.000 3.000
AX8 CAE CAI HAI 120.000 3.000
AX8 CAE CAI CAR 120.000 3.000
AX8 HAI CAI CAR 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
AX8 CONST_1 CLAB CAN CAO CLAC 0.000 0.000 0
AX8 CONST_2 CLAB CAN CAG CAF 180.000 0.000 0
AX8 CONST_3 CAN CAG CAF CAM 0.000 0.000 0
AX8 CONST_4 CAG CAF CAM CAK 180.000 0.000 0
AX8 CONST_5 CAF CAM CAJ CAO 0.000 0.000 0
AX8 CONST_6 CAM CAJ CAO CAN 0.000 0.000 0
AX8 var_1 CAF CAM CAK NAS -90.012 20.000 2
AX8 var_2 CAM CAK NAS CAP -90.315 20.000 1
AX8 CONST_7 CAK NAS CAR CAQ 180.000 0.000 0
AX8 CONST_8 CAK NAS CAP NAL 180.000 0.000 0
AX8 CONST_9 NAS CAP NAA HNAA -0.013 0.000 0
AX8 CONST_10 NAS CAP NAL CAQ 0.000 0.000 0
AX8 CONST_11 CAP NAL CAQ CAH 180.000 0.000 0
AX8 CONST_12 NAL CAQ CAR NAS 0.000 0.000 0
AX8 CONST_13 CAQ CAR CAI CAE 0.000 0.000 0
AX8 CONST_14 NAL CAQ CAH CAD 180.000 0.000 0
AX8 CONST_15 CAQ CAH CAD CAE 0.000 0.000 0
AX8 CONST_16 CAH CAD CAE CAI 0.000 0.000 0
AX8 CONST_17 CAD CAE CAI CAR 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
AX8 plan-1 CAJ 0.020
AX8 plan-1 CAO 0.020
AX8 plan-1 CAM 0.020
AX8 plan-1 HAJ 0.020
AX8 plan-1 CAN 0.020
AX8 plan-1 CAG 0.020
AX8 plan-1 CAF 0.020
AX8 plan-1 CLAC 0.020
AX8 plan-1 CLAB 0.020
AX8 plan-1 HAG 0.020
AX8 plan-1 HAF 0.020
AX8 plan-1 CAK 0.020
AX8 plan-2 NAS 0.020
AX8 plan-2 CAK 0.020
AX8 plan-2 CAR 0.020
AX8 plan-2 CAP 0.020
AX8 plan-2 NAL 0.020
AX8 plan-2 CAI 0.020
AX8 plan-2 CAQ 0.020
AX8 plan-2 CAE 0.020
AX8 plan-2 CAD 0.020
AX8 plan-2 CAH 0.020
AX8 plan-2 HAI 0.020
AX8 plan-2 HAE 0.020
AX8 plan-2 HAD 0.020
AX8 plan-2 HAH 0.020
AX8 plan-2 NAA 0.020
AX8 plan-2 HNAB 0.020
AX8 plan-2 HNAA 0.020
AX8 plan-3 NAA 0.020
AX8 plan-3 CAP 0.020
AX8 plan-3 HNAA 0.020
AX8 plan-3 HNAB 0.020
# ------------------------------------------------------
|
