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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
ATV ATV '2-[(2R)-oxiran-2-ylmethyl]-1H-benzo[' non-polymer 30 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ATV
#
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
ATV OAB O O 0.000 0.000 0.000 0.000
ATV CAM C CR6 0.000 -1.179 0.298 -0.027
ATV NAS N NR6 0.000 -1.543 1.593 0.021
ATV CAJ C CH2 0.000 -0.499 2.616 0.105
ATV HAJ H H 0.000 -0.846 3.531 -0.380
ATV HAJA H H 0.000 0.402 2.259 -0.399
ATV CAR C CH1 0.000 -0.183 2.905 1.574
ATV HAR H H 0.000 -0.994 2.742 2.297
ATV OAK O O2 0.000 1.148 2.653 2.030
ATV CAI C CH2 0.000 0.803 4.032 1.883
ATV HAIA H H 0.000 0.900 4.537 2.847
ATV HAI H H 0.000 1.472 4.501 1.159
ATV CAL C CR6 0.000 -2.832 1.982 -0.003
ATV OAA O O 0.000 -3.107 3.165 0.044
ATV CAP C CR66 0.000 -2.198 -0.758 -0.114
ATV CAH C CR16 0.000 -1.868 -2.105 -0.168
ATV HAH H H 0.000 -0.828 -2.407 -0.146
ATV CAD C CR16 0.000 -2.868 -3.067 -0.250
ATV HAD H H 0.000 -2.593 -4.113 -0.293
ATV CAQ C CR66 0.000 -3.561 -0.385 -0.142
ATV CAN C CR66 0.000 -4.567 -1.370 -0.224
ATV CAF C CR16 0.000 -4.189 -2.723 -0.278
ATV HAF H H 0.000 -4.947 -3.494 -0.342
ATV CAE C CR16 0.000 -5.913 -0.967 -0.251
ATV HAE H H 0.000 -6.699 -1.710 -0.314
ATV CAO C CR66 0.000 -3.908 0.984 -0.088
ATV CAG C CR16 0.000 -5.249 1.341 -0.116
ATV HAG H H 0.000 -5.530 2.386 -0.075
ATV CAC C CR16 0.000 -6.231 0.360 -0.197
ATV HAC H H 0.000 -7.272 0.656 -0.218
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
ATV OAB n/a CAM START
ATV CAM OAB CAP .
ATV NAS CAM CAL .
ATV CAJ NAS CAR .
ATV HAJ CAJ . .
ATV HAJA CAJ . .
ATV CAR CAJ CAI .
ATV HAR CAR . .
ATV OAK CAR . .
ATV CAI CAR HAI .
ATV HAIA CAI . .
ATV HAI CAI . .
ATV CAL NAS OAA .
ATV OAA CAL . .
ATV CAP CAM CAQ .
ATV CAH CAP CAD .
ATV HAH CAH . .
ATV CAD CAH HAD .
ATV HAD CAD . .
ATV CAQ CAP CAO .
ATV CAN CAQ CAE .
ATV CAF CAN HAF .
ATV HAF CAF . .
ATV CAE CAN HAE .
ATV HAE CAE . .
ATV CAO CAQ CAG .
ATV CAG CAO CAC .
ATV HAG CAG . .
ATV CAC CAG HAC .
ATV HAC CAC . END
ATV CAC CAE . ADD
ATV CAD CAF . ADD
ATV CAI OAK . ADD
ATV CAL 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
ATV OAA CAL double 1.250 0.020
ATV CAM OAB double 1.250 0.020
ATV CAC CAE double 1.390 0.020
ATV CAC CAG single 1.390 0.020
ATV CAD CAF double 1.390 0.020
ATV CAD CAH single 1.390 0.020
ATV CAE CAN single 1.390 0.020
ATV CAF CAN single 1.390 0.020
ATV CAG CAO double 1.390 0.020
ATV CAH CAP double 1.390 0.020
ATV CAI OAK single 1.426 0.020
ATV CAI CAR single 1.524 0.020
ATV CAR CAJ single 1.524 0.020
ATV CAJ NAS single 1.465 0.020
ATV OAK CAR single 1.426 0.020
ATV CAL CAO single 1.490 0.020
ATV CAL NAS single 1.410 0.020
ATV CAP CAM single 1.490 0.020
ATV NAS CAM single 1.410 0.020
ATV CAN CAQ double 1.490 0.020
ATV CAO CAQ single 1.490 0.020
ATV CAQ CAP single 1.490 0.020
ATV HAC CAC single 1.083 0.020
ATV HAD CAD single 1.083 0.020
ATV HAE CAE single 1.083 0.020
ATV HAF CAF single 1.083 0.020
ATV HAG CAG single 1.083 0.020
ATV HAH CAH single 1.083 0.020
ATV HAI CAI single 1.092 0.020
ATV HAIA CAI single 1.092 0.020
ATV HAJ CAJ single 1.092 0.020
ATV HAJA CAJ single 1.092 0.020
ATV HAR CAR single 1.099 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
ATV OAB CAM NAS 120.000 3.000
ATV OAB CAM CAP 120.000 3.000
ATV NAS CAM CAP 120.000 3.000
ATV CAM NAS CAJ 120.000 3.000
ATV CAM NAS CAL 120.000 3.000
ATV CAJ NAS CAL 120.000 3.000
ATV NAS CAJ HAJ 109.470 3.000
ATV NAS CAJ HAJA 109.470 3.000
ATV NAS CAJ CAR 109.470 3.000
ATV HAJ CAJ HAJA 107.900 3.000
ATV HAJ CAJ CAR 109.470 3.000
ATV HAJA CAJ CAR 109.470 3.000
ATV CAJ CAR HAR 108.340 3.000
ATV CAJ CAR OAK 109.470 3.000
ATV CAJ CAR CAI 109.470 3.000
ATV HAR CAR OAK 109.470 3.000
ATV HAR CAR CAI 108.340 3.000
ATV OAK CAR CAI 57.699 3.000
ATV CAR OAK CAI 64.601 3.000
ATV CAR CAI HAIA 109.470 3.000
ATV CAR CAI HAI 109.470 3.000
ATV CAR CAI OAK 57.699 3.000
ATV HAIA CAI HAI 107.900 3.000
ATV HAIA CAI OAK 109.470 3.000
ATV HAI CAI OAK 109.470 3.000
ATV NAS CAL OAA 120.000 3.000
ATV NAS CAL CAO 120.000 3.000
ATV OAA CAL CAO 120.000 3.000
ATV CAM CAP CAH 120.000 3.000
ATV CAM CAP CAQ 120.000 3.000
ATV CAH CAP CAQ 120.000 3.000
ATV CAP CAH HAH 120.000 3.000
ATV CAP CAH CAD 120.000 3.000
ATV HAH CAH CAD 120.000 3.000
ATV CAH CAD HAD 120.000 3.000
ATV CAH CAD CAF 120.000 3.000
ATV HAD CAD CAF 120.000 3.000
ATV CAP CAQ CAN 120.000 3.000
ATV CAP CAQ CAO 120.000 3.000
ATV CAN CAQ CAO 120.000 3.000
ATV CAQ CAN CAF 120.000 3.000
ATV CAQ CAN CAE 120.000 3.000
ATV CAF CAN CAE 120.000 3.000
ATV CAN CAF HAF 120.000 3.000
ATV CAN CAF CAD 120.000 3.000
ATV HAF CAF CAD 120.000 3.000
ATV CAN CAE HAE 120.000 3.000
ATV CAN CAE CAC 120.000 3.000
ATV HAE CAE CAC 120.000 3.000
ATV CAQ CAO CAG 120.000 3.000
ATV CAQ CAO CAL 120.000 3.000
ATV CAG CAO CAL 120.000 3.000
ATV CAO CAG HAG 120.000 3.000
ATV CAO CAG CAC 120.000 3.000
ATV HAG CAG CAC 120.000 3.000
ATV CAG CAC HAC 120.000 3.000
ATV CAG CAC CAE 120.000 3.000
ATV HAC CAC CAE 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
ATV CONST_1 OAB CAM NAS CAL 180.000 0.000 0
ATV var_1 CAM NAS CAJ CAR -89.885 20.000 1
ATV var_2 NAS CAJ CAR CAI -175.005 20.000 3
ATV var_3 CAJ CAR OAK CAI 106.875 20.000 1
ATV var_4 CAJ CAR CAI OAK -106.817 20.000 3
ATV CONST_2 CAM NAS CAL OAA 180.000 0.000 0
ATV CONST_3 NAS CAL CAO CAQ 0.000 0.000 0
ATV CONST_4 OAB CAM CAP CAQ 180.000 0.000 0
ATV CONST_5 CAM CAP CAH CAD 180.000 0.000 0
ATV CONST_6 CAP CAH CAD CAF 0.000 0.000 0
ATV CONST_7 CAH CAD CAF CAN 0.000 0.000 0
ATV CONST_8 CAM CAP CAQ CAO 0.000 0.000 0
ATV CONST_9 CAP CAQ CAN CAE 180.000 0.000 0
ATV CONST_10 CAQ CAN CAF CAD 0.000 0.000 0
ATV CONST_11 CAQ CAN CAE CAC 0.000 0.000 0
ATV CONST_12 CAP CAQ CAO CAG 180.000 0.000 0
ATV CONST_13 CAQ CAO CAG CAC 0.000 0.000 0
ATV CONST_14 CAO CAG CAC CAE 0.000 0.000 0
ATV CONST_15 CAG CAC CAE CAN 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
ATV chir_01 CAR CAI CAJ OAK 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
ATV plan-1 CAC 0.020
ATV plan-1 CAE 0.020
ATV plan-1 CAG 0.020
ATV plan-1 HAC 0.020
ATV plan-1 CAN 0.020
ATV plan-1 HAE 0.020
ATV plan-1 CAO 0.020
ATV plan-1 HAG 0.020
ATV plan-1 CAF 0.020
ATV plan-1 CAQ 0.020
ATV plan-1 CAL 0.020
ATV plan-1 CAP 0.020
ATV plan-1 CAD 0.020
ATV plan-1 CAH 0.020
ATV plan-1 CAM 0.020
ATV plan-1 NAS 0.020
ATV plan-1 HAD 0.020
ATV plan-1 HAF 0.020
ATV plan-1 HAH 0.020
ATV plan-1 OAA 0.020
ATV plan-1 OAB 0.020
ATV plan-1 CAJ 0.020
# ------------------------------------------------------
|
