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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
3B4 3B4 '2-(cyclohexylamino)benzoic acid ' non-polymer 32 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3B4
#
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
3B4 OAA O OC -0.500 0.000 0.000 0.000
3B4 CAM C C 0.000 0.128 1.215 0.268
3B4 OAB O OC -0.500 1.268 1.701 0.437
3B4 CAO C CR6 0.000 -1.063 2.074 0.385
3B4 CAF C CR16 0.000 -0.921 3.453 0.560
3B4 HAF H H 0.000 0.067 3.895 0.606
3B4 CAD C CR16 0.000 -2.039 4.250 0.675
3B4 HAD H H 0.000 -1.926 5.318 0.816
3B4 CAC C CR16 0.000 -3.306 3.692 0.610
3B4 HAC H H 0.000 -4.178 4.328 0.700
3B4 CAE C CR16 0.000 -3.463 2.332 0.430
3B4 HAE H H 0.000 -4.457 1.905 0.381
3B4 CAN C CR6 0.000 -2.348 1.512 0.313
3B4 NAL N NH1 0.000 -2.503 0.145 0.133
3B4 HNAL H H 0.000 -1.695 -0.438 -0.035
3B4 CAP C CH1 0.000 -3.839 -0.454 0.186
3B4 HAP H H 0.000 -4.449 0.077 0.930
3B4 CAJ C CH2 0.000 -4.502 -0.345 -1.189
3B4 HAJA H H 0.000 -3.895 -0.872 -1.928
3B4 HAJ H H 0.000 -4.584 0.707 -1.471
3B4 CAK C CH2 0.000 -3.723 -1.927 0.580
3B4 HAK H H 0.000 -3.249 -2.004 1.561
3B4 HAKA H H 0.000 -3.115 -2.454 -0.158
3B4 CAI C CH2 0.000 -5.118 -2.553 0.636
3B4 HAI H H 0.000 -5.723 -2.026 1.376
3B4 HAIA H H 0.000 -5.033 -3.605 0.918
3B4 CAG C CH2 0.000 -5.780 -2.444 -0.739
3B4 HAG H H 0.000 -6.776 -2.892 -0.699
3B4 HAGA H H 0.000 -5.174 -2.973 -1.477
3B4 CAH C CH2 0.000 -5.898 -0.970 -1.134
3B4 HAHA H H 0.000 -6.505 -0.443 -0.395
3B4 HAH H H 0.000 -6.372 -0.893 -2.114
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
3B4 OAA n/a CAM START
3B4 CAM OAA CAO .
3B4 OAB CAM . .
3B4 CAO CAM CAN .
3B4 CAF CAO CAD .
3B4 HAF CAF . .
3B4 CAD CAF CAC .
3B4 HAD CAD . .
3B4 CAC CAD CAE .
3B4 HAC CAC . .
3B4 CAE CAC HAE .
3B4 HAE CAE . .
3B4 CAN CAO NAL .
3B4 NAL CAN CAP .
3B4 HNAL NAL . .
3B4 CAP NAL CAK .
3B4 HAP CAP . .
3B4 CAJ CAP HAJ .
3B4 HAJA CAJ . .
3B4 HAJ CAJ . .
3B4 CAK CAP CAI .
3B4 HAK CAK . .
3B4 HAKA CAK . .
3B4 CAI CAK CAG .
3B4 HAI CAI . .
3B4 HAIA CAI . .
3B4 CAG CAI CAH .
3B4 HAG CAG . .
3B4 HAGA CAG . .
3B4 CAH CAG HAH .
3B4 HAHA CAH . .
3B4 HAH CAH . END
3B4 CAJ CAH . ADD
3B4 CAN CAE . 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
3B4 CAJ CAP single 1.524 0.020
3B4 CAJ CAH single 1.524 0.020
3B4 HAJ CAJ single 1.092 0.020
3B4 HAJA CAJ single 1.092 0.020
3B4 CAH CAG single 1.524 0.020
3B4 HAH CAH single 1.092 0.020
3B4 HAHA CAH single 1.092 0.020
3B4 CAG CAI single 1.524 0.020
3B4 HAG CAG single 1.092 0.020
3B4 HAGA CAG single 1.092 0.020
3B4 CAI CAK single 1.524 0.020
3B4 HAI CAI single 1.092 0.020
3B4 HAIA CAI single 1.092 0.020
3B4 CAK CAP single 1.524 0.020
3B4 HAK CAK single 1.092 0.020
3B4 HAKA CAK single 1.092 0.020
3B4 CAP NAL single 1.450 0.020
3B4 HAP CAP single 1.099 0.020
3B4 NAL CAN single 1.350 0.020
3B4 HNAL NAL single 1.010 0.020
3B4 CAN CAE double 1.390 0.020
3B4 CAN CAO single 1.487 0.020
3B4 CAE CAC single 1.390 0.020
3B4 HAE CAE single 1.083 0.020
3B4 CAC CAD double 1.390 0.020
3B4 HAC CAC single 1.083 0.020
3B4 CAD CAF single 1.390 0.020
3B4 HAD CAD single 1.083 0.020
3B4 CAF CAO double 1.390 0.020
3B4 HAF CAF single 1.083 0.020
3B4 CAO CAM single 1.500 0.020
3B4 CAM OAA deloc 1.250 0.020
3B4 OAB CAM deloc 1.250 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
3B4 OAA CAM OAB 123.000 3.000
3B4 OAA CAM CAO 120.000 3.000
3B4 OAB CAM CAO 120.000 3.000
3B4 CAM CAO CAF 120.000 3.000
3B4 CAM CAO CAN 120.000 3.000
3B4 CAF CAO CAN 120.000 3.000
3B4 CAO CAF HAF 120.000 3.000
3B4 CAO CAF CAD 120.000 3.000
3B4 HAF CAF CAD 120.000 3.000
3B4 CAF CAD HAD 120.000 3.000
3B4 CAF CAD CAC 120.000 3.000
3B4 HAD CAD CAC 120.000 3.000
3B4 CAD CAC HAC 120.000 3.000
3B4 CAD CAC CAE 120.000 3.000
3B4 HAC CAC CAE 120.000 3.000
3B4 CAC CAE HAE 120.000 3.000
3B4 CAC CAE CAN 120.000 3.000
3B4 HAE CAE CAN 120.000 3.000
3B4 CAO CAN NAL 120.000 3.000
3B4 CAO CAN CAE 120.000 3.000
3B4 NAL CAN CAE 120.000 3.000
3B4 CAN NAL HNAL 120.000 3.000
3B4 CAN NAL CAP 120.000 3.000
3B4 HNAL NAL CAP 118.500 3.000
3B4 NAL CAP HAP 108.550 3.000
3B4 NAL CAP CAJ 110.000 3.000
3B4 NAL CAP CAK 110.000 3.000
3B4 HAP CAP CAJ 108.340 3.000
3B4 HAP CAP CAK 108.340 3.000
3B4 CAJ CAP CAK 109.470 3.000
3B4 CAP CAJ HAJA 109.470 3.000
3B4 CAP CAJ HAJ 109.470 3.000
3B4 CAP CAJ CAH 111.000 3.000
3B4 HAJA CAJ HAJ 107.900 3.000
3B4 HAJA CAJ CAH 109.470 3.000
3B4 HAJ CAJ CAH 109.470 3.000
3B4 CAP CAK HAK 109.470 3.000
3B4 CAP CAK HAKA 109.470 3.000
3B4 CAP CAK CAI 111.000 3.000
3B4 HAK CAK HAKA 107.900 3.000
3B4 HAK CAK CAI 109.470 3.000
3B4 HAKA CAK CAI 109.470 3.000
3B4 CAK CAI HAI 109.470 3.000
3B4 CAK CAI HAIA 109.470 3.000
3B4 CAK CAI CAG 111.000 3.000
3B4 HAI CAI HAIA 107.900 3.000
3B4 HAI CAI CAG 109.470 3.000
3B4 HAIA CAI CAG 109.470 3.000
3B4 CAI CAG HAG 109.470 3.000
3B4 CAI CAG HAGA 109.470 3.000
3B4 CAI CAG CAH 111.000 3.000
3B4 HAG CAG HAGA 107.900 3.000
3B4 HAG CAG CAH 109.470 3.000
3B4 HAGA CAG CAH 109.470 3.000
3B4 CAG CAH HAHA 109.470 3.000
3B4 CAG CAH HAH 109.470 3.000
3B4 CAG CAH CAJ 111.000 3.000
3B4 HAHA CAH HAH 107.900 3.000
3B4 HAHA CAH CAJ 109.470 3.000
3B4 HAH CAH CAJ 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
3B4 var_1 OAA CAM CAO CAN 5.572 20.000 1
3B4 CONST_1 CAM CAO CAF CAD 180.000 0.000 0
3B4 CONST_2 CAO CAF CAD CAC 0.000 0.000 0
3B4 CONST_3 CAF CAD CAC CAE 0.000 0.000 0
3B4 CONST_4 CAD CAC CAE CAN 0.000 0.000 0
3B4 CONST_5 CAM CAO CAN NAL 0.000 0.000 0
3B4 CONST_6 CAO CAN CAE CAC 0.000 0.000 0
3B4 var_2 CAO CAN NAL CAP 174.172 20.000 1
3B4 var_3 CAN NAL CAP CAK -155.031 20.000 3
3B4 var_4 NAL CAP CAJ CAH 180.000 20.000 3
3B4 var_5 CAP CAJ CAH CAG -60.000 20.000 3
3B4 var_6 NAL CAP CAK CAI 180.000 20.000 3
3B4 var_7 CAP CAK CAI CAG 60.000 20.000 3
3B4 var_8 CAK CAI CAG CAH -60.000 20.000 3
3B4 var_9 CAI CAG CAH CAJ 60.000 20.000 3
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
3B4 chir_01 CAP CAJ CAK NAL 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
3B4 plan-1 NAL 0.020
3B4 plan-1 CAP 0.020
3B4 plan-1 CAN 0.020
3B4 plan-1 HNAL 0.020
3B4 plan-2 CAN 0.020
3B4 plan-2 NAL 0.020
3B4 plan-2 CAE 0.020
3B4 plan-2 CAO 0.020
3B4 plan-2 CAC 0.020
3B4 plan-2 CAD 0.020
3B4 plan-2 CAF 0.020
3B4 plan-2 HAE 0.020
3B4 plan-2 HAC 0.020
3B4 plan-2 HAD 0.020
3B4 plan-2 HAF 0.020
3B4 plan-2 CAM 0.020
3B4 plan-2 HNAL 0.020
3B4 plan-3 CAM 0.020
3B4 plan-3 CAO 0.020
3B4 plan-3 OAB 0.020
3B4 plan-3 OAA 0.020
# ------------------------------------------------------
|
