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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
M3F M3F '1-methyl-3-(trifluoromethyl)benzo[c]' non-polymer 29 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_M3F
#
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
M3F FAE F F 0.000 0.000 0.000 0.000
M3F CAT C CT 0.000 -0.664 1.066 0.617
M3F FAC F F 0.000 -0.372 1.068 1.985
M3F FAD F F 0.000 -0.241 2.272 0.049
M3F CAN C CR6 0.000 -2.149 0.912 0.421
M3F CAJ C CR16 0.000 -2.957 2.025 0.356
M3F HAJ H H 0.000 -2.521 3.012 0.447
M3F NAK N NRD6 0.000 -2.676 -0.283 0.311
M3F CAQ C CR66 0.000 -3.980 -0.469 0.137
M3F NAL N NR16 0.000 -4.392 -1.783 0.038
M3F HNAL H H 0.000 -3.682 -2.540 0.104
M3F CAS C CR66 0.000 -4.884 0.617 0.059
M3F CAM C CR6 0.000 -4.334 1.889 0.173
M3F CAA C CH3 0.000 -5.093 3.190 0.121
M3F HAAB H H 0.000 -6.030 3.073 0.601
M3F HAAA H H 0.000 -4.536 3.944 0.615
M3F HAA H H 0.000 -5.246 3.470 -0.889
M3F CAR C CR66 0.000 -6.315 0.306 -0.136
M3F CAI C CR16 0.000 -7.337 1.240 -0.233
M3F HAI H H 0.000 -7.097 2.293 -0.165
M3F CAG C CR16 0.000 -8.657 0.858 -0.416
M3F HAG H H 0.000 -9.426 1.617 -0.488
M3F CAP C CR66 0.000 -6.695 -1.058 -0.232
M3F CAO C CR6 0.000 -5.674 -2.113 -0.139
M3F OAB O O 0.000 -6.003 -3.282 -0.222
M3F CAH C CR16 0.000 -8.026 -1.433 -0.415
M3F HAH H H 0.000 -8.286 -2.482 -0.484
M3F CAF C CR16 0.000 -9.008 -0.476 -0.508
M3F HAF H H 0.000 -10.042 -0.763 -0.651
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
M3F FAE n/a CAT START
M3F CAT FAE CAN .
M3F FAC CAT . .
M3F FAD CAT . .
M3F CAN CAT NAK .
M3F CAJ CAN HAJ .
M3F HAJ CAJ . .
M3F NAK CAN CAQ .
M3F CAQ NAK CAS .
M3F NAL CAQ HNAL .
M3F HNAL NAL . .
M3F CAS CAQ CAR .
M3F CAM CAS CAA .
M3F CAA CAM HAA .
M3F HAAB CAA . .
M3F HAAA CAA . .
M3F HAA CAA . .
M3F CAR CAS CAP .
M3F CAI CAR CAG .
M3F HAI CAI . .
M3F CAG CAI HAG .
M3F HAG CAG . .
M3F CAP CAR CAH .
M3F CAO CAP OAB .
M3F OAB CAO . .
M3F CAH CAP CAF .
M3F HAH CAH . .
M3F CAF CAH HAF .
M3F HAF CAF . END
M3F CAF CAG . ADD
M3F CAJ CAM . ADD
M3F NAL CAO . 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
M3F CAA CAM single 1.506 0.020
M3F OAB CAO double 1.250 0.020
M3F FAC CAT single 1.320 0.020
M3F FAD CAT single 1.320 0.020
M3F CAT FAE single 1.320 0.020
M3F CAF CAG double 1.390 0.020
M3F CAF CAH single 1.390 0.020
M3F CAG CAI single 1.390 0.020
M3F CAH CAP double 1.390 0.020
M3F CAI CAR double 1.390 0.020
M3F CAJ CAM double 1.390 0.020
M3F CAJ CAN single 1.390 0.020
M3F NAK CAN double 1.350 0.020
M3F CAQ NAK single 1.350 0.020
M3F NAL CAO single 1.337 0.020
M3F NAL CAQ single 1.337 0.020
M3F CAM CAS single 1.490 0.020
M3F CAN CAT single 1.500 0.020
M3F CAO CAP single 1.490 0.020
M3F CAP CAR single 1.490 0.020
M3F CAS CAQ double 1.490 0.020
M3F CAR CAS single 1.490 0.020
M3F HAA CAA single 1.059 0.020
M3F HAAA CAA single 1.059 0.020
M3F HAAB CAA single 1.059 0.020
M3F HAF CAF single 1.083 0.020
M3F HAG CAG single 1.083 0.020
M3F HAH CAH single 1.083 0.020
M3F HAI CAI single 1.083 0.020
M3F HAJ CAJ single 1.083 0.020
M3F HNAL NAL 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
M3F FAE CAT FAC 109.470 3.000
M3F FAE CAT FAD 109.470 3.000
M3F FAE CAT CAN 109.470 3.000
M3F FAC CAT FAD 109.470 3.000
M3F FAC CAT CAN 109.470 3.000
M3F FAD CAT CAN 109.470 3.000
M3F CAT CAN CAJ 120.000 3.000
M3F CAT CAN NAK 120.000 3.000
M3F CAJ CAN NAK 120.000 3.000
M3F CAN CAJ HAJ 120.000 3.000
M3F CAN CAJ CAM 120.000 3.000
M3F HAJ CAJ CAM 120.000 3.000
M3F CAN NAK CAQ 120.000 3.000
M3F NAK CAQ NAL 120.000 3.000
M3F NAK CAQ CAS 120.000 3.000
M3F NAL CAQ CAS 120.000 3.000
M3F CAQ NAL HNAL 120.000 3.000
M3F CAQ NAL CAO 120.000 3.000
M3F HNAL NAL CAO 120.000 3.000
M3F CAQ CAS CAM 120.000 3.000
M3F CAQ CAS CAR 120.000 3.000
M3F CAM CAS CAR 120.000 3.000
M3F CAS CAM CAA 120.000 3.000
M3F CAS CAM CAJ 120.000 3.000
M3F CAA CAM CAJ 120.000 3.000
M3F CAM CAA HAAB 109.470 3.000
M3F CAM CAA HAAA 109.470 3.000
M3F CAM CAA HAA 109.470 3.000
M3F HAAB CAA HAAA 109.470 3.000
M3F HAAB CAA HAA 109.470 3.000
M3F HAAA CAA HAA 109.470 3.000
M3F CAS CAR CAI 120.000 3.000
M3F CAS CAR CAP 120.000 3.000
M3F CAI CAR CAP 120.000 3.000
M3F CAR CAI HAI 120.000 3.000
M3F CAR CAI CAG 120.000 3.000
M3F HAI CAI CAG 120.000 3.000
M3F CAI CAG HAG 120.000 3.000
M3F CAI CAG CAF 120.000 3.000
M3F HAG CAG CAF 120.000 3.000
M3F CAR CAP CAO 120.000 3.000
M3F CAR CAP CAH 120.000 3.000
M3F CAO CAP CAH 120.000 3.000
M3F CAP CAO OAB 120.000 3.000
M3F CAP CAO NAL 120.000 3.000
M3F OAB CAO NAL 120.000 3.000
M3F CAP CAH HAH 120.000 3.000
M3F CAP CAH CAF 120.000 3.000
M3F HAH CAH CAF 120.000 3.000
M3F CAH CAF HAF 120.000 3.000
M3F CAH CAF CAG 120.000 3.000
M3F HAF CAF CAG 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
M3F var_1 FAE CAT CAN NAK 29.966 20.000 1
M3F CONST_1 CAT CAN CAJ CAM 180.000 0.000 0
M3F CONST_2 CAN CAJ CAM CAS 0.000 0.000 0
M3F CONST_3 CAT CAN NAK CAQ 180.000 0.000 0
M3F CONST_4 CAN NAK CAQ CAS 0.000 0.000 0
M3F CONST_5 NAK CAQ NAL CAO 180.000 0.000 0
M3F CONST_6 CAQ NAL CAO CAP 0.000 0.000 0
M3F CONST_7 NAK CAQ CAS CAR 180.000 0.000 0
M3F CONST_8 CAQ CAS CAM CAA 180.000 0.000 0
M3F var_2 CAS CAM CAA HAA -83.212 20.000 1
M3F CONST_9 CAQ CAS CAR CAP 0.000 0.000 0
M3F CONST_10 CAS CAR CAI CAG 180.000 0.000 0
M3F CONST_11 CAR CAI CAG CAF 0.000 0.000 0
M3F CONST_12 CAS CAR CAP CAH 180.000 0.000 0
M3F CONST_13 CAR CAP CAO OAB 180.000 0.000 0
M3F CONST_14 CAR CAP CAH CAF 0.000 0.000 0
M3F CONST_15 CAP CAH CAF CAG 0.000 0.000 0
M3F CONST_16 CAH CAF CAG CAI 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
M3F chir_01 CAT FAC FAD FAE 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
M3F plan-1 CAF 0.020
M3F plan-1 CAG 0.020
M3F plan-1 CAH 0.020
M3F plan-1 HAF 0.020
M3F plan-1 CAI 0.020
M3F plan-1 HAG 0.020
M3F plan-1 CAP 0.020
M3F plan-1 HAH 0.020
M3F plan-1 CAR 0.020
M3F plan-1 HAI 0.020
M3F plan-1 NAL 0.020
M3F plan-1 CAO 0.020
M3F plan-1 CAQ 0.020
M3F plan-1 HNAL 0.020
M3F plan-1 CAS 0.020
M3F plan-1 OAB 0.020
M3F plan-1 NAK 0.020
M3F plan-1 CAM 0.020
M3F plan-1 CAJ 0.020
M3F plan-1 CAN 0.020
M3F plan-1 HAJ 0.020
M3F plan-1 CAA 0.020
M3F plan-1 CAT 0.020
# ------------------------------------------------------
|
