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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
GN8 GN8 '(Z)-3-BENZYL-5-(2-HYDROXY-3-NITROBEN' non-polymer 37 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GN8
#
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
GN8 SAE S S1 0.000 0.000 0.000 0.000
GN8 CAV C CR5 0.000 -1.407 0.083 -0.897
GN8 NAX N NR5 0.000 -1.549 0.209 -2.274
GN8 CAO C CH2 0.000 -0.386 0.283 -3.155
GN8 HAO1 H H 0.000 0.426 0.763 -2.606
GN8 HAO2 H H 0.000 -0.652 0.896 -4.019
GN8 CAS C CR6 0.000 0.055 -1.074 -3.620
GN8 CAM C CR16 0.000 0.987 -1.786 -2.875
GN8 HAM H H 0.000 1.394 -1.363 -1.964
GN8 CAI C CR16 0.000 1.397 -3.048 -3.306
GN8 HAI H H 0.000 2.124 -3.607 -2.730
GN8 CAG C CR16 0.000 0.871 -3.589 -4.479
GN8 HAG H H 0.000 1.189 -4.569 -4.814
GN8 CAH C CR16 0.000 -0.065 -2.868 -5.221
GN8 HAH H H 0.000 -0.474 -3.288 -6.131
GN8 CAL C CR16 0.000 -0.475 -1.606 -4.789
GN8 HAL H H 0.000 -1.201 -1.044 -5.363
GN8 CAU C CR5 0.000 -2.849 0.261 -2.779
GN8 OAA O O 0.000 -3.189 0.372 -3.950
GN8 SAP S S2 0.000 -3.004 0.019 -0.155
GN8 CAW C CR5 0.000 -3.814 0.160 -1.660
GN8 CAF C C1 0.000 -5.137 0.181 -1.827
GN8 HAF H H 0.000 -5.512 0.276 -2.833
GN8 CAR C CR6 0.000 -6.097 0.085 -0.765
GN8 CAK C CR16 0.000 -6.539 -1.179 -0.340
GN8 HAK H H 0.000 -6.151 -2.070 -0.818
GN8 CAJ C CR16 0.000 -7.470 -1.300 0.692
GN8 HAJ H H 0.000 -7.802 -2.281 1.009
GN8 CAN C CR16 0.000 -7.974 -0.158 1.315
GN8 HAN H H 0.000 -8.696 -0.252 2.116
GN8 CAT C CR6 0.000 -7.546 1.105 0.905
GN8 NAY N N 1.000 -8.073 2.257 1.553
GN8 OAB O O -1.000 -8.907 2.105 2.475
GN8 OAD O O 0.000 -7.685 3.390 1.182
GN8 CAQ C CR6 0.000 -6.615 1.226 -0.126
GN8 OAC O OH1 0.000 -6.198 2.464 -0.525
GN8 HAC H H 0.000 -5.675 2.384 -1.334
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
GN8 SAE n/a CAV START
GN8 CAV SAE SAP .
GN8 NAX CAV CAU .
GN8 CAO NAX CAS .
GN8 HAO1 CAO . .
GN8 HAO2 CAO . .
GN8 CAS CAO CAM .
GN8 CAM CAS CAI .
GN8 HAM CAM . .
GN8 CAI CAM CAG .
GN8 HAI CAI . .
GN8 CAG CAI CAH .
GN8 HAG CAG . .
GN8 CAH CAG CAL .
GN8 HAH CAH . .
GN8 CAL CAH HAL .
GN8 HAL CAL . .
GN8 CAU NAX OAA .
GN8 OAA CAU . .
GN8 SAP CAV CAW .
GN8 CAW SAP CAF .
GN8 CAF CAW CAR .
GN8 HAF CAF . .
GN8 CAR CAF CAK .
GN8 CAK CAR CAJ .
GN8 HAK CAK . .
GN8 CAJ CAK CAN .
GN8 HAJ CAJ . .
GN8 CAN CAJ CAT .
GN8 HAN CAN . .
GN8 CAT CAN CAQ .
GN8 NAY CAT OAD .
GN8 OAB NAY . .
GN8 OAD NAY . .
GN8 CAQ CAT OAC .
GN8 OAC CAQ HAC .
GN8 HAC OAC . END
GN8 CAU CAW . ADD
GN8 CAR CAQ . ADD
GN8 CAS CAL . 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
GN8 OAA CAU double 1.285 0.020
GN8 CAU NAX single 1.337 0.020
GN8 CAU CAW single 1.490 0.020
GN8 CAF CAW double 1.483 0.020
GN8 CAW SAP single 1.745 0.020
GN8 CAR CAF single 1.480 0.020
GN8 HAF CAF single 1.077 0.020
GN8 CAR CAQ double 1.487 0.020
GN8 CAK CAR single 1.390 0.020
GN8 OAC CAQ single 1.362 0.020
GN8 CAQ CAT single 1.487 0.020
GN8 HAC OAC single 0.967 0.020
GN8 CAT CAN double 1.390 0.020
GN8 NAY CAT single 1.400 0.020
GN8 OAD NAY double 1.220 0.020
GN8 OAB NAY single 1.400 0.020
GN8 CAN CAJ single 1.390 0.020
GN8 HAN CAN single 1.083 0.020
GN8 CAJ CAK double 1.390 0.020
GN8 HAJ CAJ single 1.083 0.020
GN8 HAK CAK single 1.083 0.020
GN8 SAP CAV single 1.745 0.020
GN8 CAV SAE double 1.645 0.020
GN8 NAX CAV single 1.337 0.020
GN8 CAO NAX single 1.462 0.020
GN8 CAS CAO single 1.511 0.020
GN8 HAO1 CAO single 1.092 0.020
GN8 HAO2 CAO single 1.092 0.020
GN8 CAM CAS double 1.390 0.020
GN8 CAS CAL single 1.390 0.020
GN8 CAL CAH double 1.390 0.020
GN8 HAL CAL single 1.083 0.020
GN8 CAI CAM single 1.390 0.020
GN8 HAM CAM single 1.083 0.020
GN8 CAG CAI double 1.390 0.020
GN8 HAI CAI single 1.083 0.020
GN8 CAH CAG single 1.390 0.020
GN8 HAG CAG single 1.083 0.020
GN8 HAH CAH single 1.083 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
GN8 SAE CAV NAX 126.000 3.000
GN8 SAE CAV SAP 108.000 3.000
GN8 NAX CAV SAP 108.000 3.000
GN8 CAV NAX CAO 126.000 3.000
GN8 CAV NAX CAU 108.000 3.000
GN8 CAO NAX CAU 126.000 3.000
GN8 NAX CAO HAO1 109.500 3.000
GN8 NAX CAO HAO2 109.500 3.000
GN8 NAX CAO CAS 109.500 3.000
GN8 HAO1 CAO HAO2 107.900 3.000
GN8 HAO1 CAO CAS 109.470 3.000
GN8 HAO2 CAO CAS 109.470 3.000
GN8 CAO CAS CAM 120.000 3.000
GN8 CAO CAS CAL 120.000 3.000
GN8 CAM CAS CAL 120.000 3.000
GN8 CAS CAM HAM 120.000 3.000
GN8 CAS CAM CAI 120.000 3.000
GN8 HAM CAM CAI 120.000 3.000
GN8 CAM CAI HAI 120.000 3.000
GN8 CAM CAI CAG 120.000 3.000
GN8 HAI CAI CAG 120.000 3.000
GN8 CAI CAG HAG 120.000 3.000
GN8 CAI CAG CAH 120.000 3.000
GN8 HAG CAG CAH 120.000 3.000
GN8 CAG CAH HAH 120.000 3.000
GN8 CAG CAH CAL 120.000 3.000
GN8 HAH CAH CAL 120.000 3.000
GN8 CAH CAL HAL 120.000 3.000
GN8 CAH CAL CAS 120.000 3.000
GN8 HAL CAL CAS 120.000 3.000
GN8 NAX CAU OAA 108.000 3.000
GN8 NAX CAU CAW 108.000 3.000
GN8 OAA CAU CAW 108.000 3.000
GN8 CAV SAP CAW 93.177 3.000
GN8 SAP CAW CAF 108.000 3.000
GN8 SAP CAW CAU 108.000 3.000
GN8 CAF CAW CAU 117.000 3.000
GN8 CAW CAF HAF 120.000 3.000
GN8 CAW CAF CAR 120.000 3.000
GN8 HAF CAF CAR 120.000 3.000
GN8 CAF CAR CAK 120.000 3.000
GN8 CAF CAR CAQ 120.000 3.000
GN8 CAK CAR CAQ 120.000 3.000
GN8 CAR CAK HAK 120.000 3.000
GN8 CAR CAK CAJ 120.000 3.000
GN8 HAK CAK CAJ 120.000 3.000
GN8 CAK CAJ HAJ 120.000 3.000
GN8 CAK CAJ CAN 120.000 3.000
GN8 HAJ CAJ CAN 120.000 3.000
GN8 CAJ CAN HAN 120.000 3.000
GN8 CAJ CAN CAT 120.000 3.000
GN8 HAN CAN CAT 120.000 3.000
GN8 CAN CAT NAY 120.000 3.000
GN8 CAN CAT CAQ 120.000 3.000
GN8 NAY CAT CAQ 120.000 3.000
GN8 CAT NAY OAB 120.000 3.000
GN8 CAT NAY OAD 120.000 3.000
GN8 OAB NAY OAD 120.000 3.000
GN8 CAT CAQ OAC 120.000 3.000
GN8 CAT CAQ CAR 120.000 3.000
GN8 OAC CAQ CAR 120.000 3.000
GN8 CAQ OAC HAC 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
GN8 CONST_1 SAE CAV NAX CAU 180.000 0.000 0
GN8 var_1 CAV NAX CAO CAS 89.991 20.000 1
GN8 var_2 NAX CAO CAS CAM -89.989 20.000 2
GN8 CONST_2 CAO CAS CAL CAH 180.000 0.000 0
GN8 CONST_3 CAO CAS CAM CAI 180.000 0.000 0
GN8 CONST_4 CAS CAM CAI CAG 0.000 0.000 0
GN8 CONST_5 CAM CAI CAG CAH 0.000 0.000 0
GN8 CONST_6 CAI CAG CAH CAL 0.000 0.000 0
GN8 CONST_7 CAG CAH CAL CAS 0.000 0.000 0
GN8 CONST_8 CAV NAX CAU OAA 180.000 0.000 0
GN8 CONST_9 NAX CAU CAW SAP 0.000 0.000 0
GN8 CONST_10 SAE CAV SAP CAW 180.000 0.000 0
GN8 CONST_11 CAV SAP CAW CAF 180.000 0.000 0
GN8 CONST_12 SAP CAW CAF CAR -0.111 0.000 0
GN8 var_3 CAW CAF CAR CAK -88.249 20.000 1
GN8 CONST_13 CAF CAR CAQ CAT 180.000 0.000 0
GN8 CONST_14 CAF CAR CAK CAJ 180.000 0.000 0
GN8 CONST_15 CAR CAK CAJ CAN 0.000 0.000 0
GN8 CONST_16 CAK CAJ CAN CAT 0.000 0.000 0
GN8 CONST_17 CAJ CAN CAT CAQ 0.000 0.000 0
GN8 var_4 CAN CAT NAY OAD 179.959 20.000 1
GN8 CONST_18 CAN CAT CAQ OAC 180.000 0.000 0
GN8 var_5 CAT CAQ OAC HAC -170.666 20.000 1
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
GN8 plan-1 CAU 0.020
GN8 plan-1 OAA 0.020
GN8 plan-1 CAW 0.020
GN8 plan-1 NAX 0.020
GN8 plan-1 SAP 0.020
GN8 plan-1 CAV 0.020
GN8 plan-1 CAF 0.020
GN8 plan-1 CAR 0.020
GN8 plan-1 HAF 0.020
GN8 plan-1 SAE 0.020
GN8 plan-1 CAO 0.020
GN8 plan-2 CAR 0.020
GN8 plan-2 CAF 0.020
GN8 plan-2 CAQ 0.020
GN8 plan-2 CAK 0.020
GN8 plan-2 CAT 0.020
GN8 plan-2 CAN 0.020
GN8 plan-2 CAJ 0.020
GN8 plan-2 OAC 0.020
GN8 plan-2 NAY 0.020
GN8 plan-2 HAN 0.020
GN8 plan-2 HAJ 0.020
GN8 plan-2 HAK 0.020
GN8 plan-2 HAF 0.020
GN8 plan-3 NAY 0.020
GN8 plan-3 CAT 0.020
GN8 plan-3 OAD 0.020
GN8 plan-3 OAB 0.020
GN8 plan-4 CAS 0.020
GN8 plan-4 CAO 0.020
GN8 plan-4 CAL 0.020
GN8 plan-4 CAM 0.020
GN8 plan-4 CAI 0.020
GN8 plan-4 CAG 0.020
GN8 plan-4 CAH 0.020
GN8 plan-4 HAL 0.020
GN8 plan-4 HAM 0.020
GN8 plan-4 HAI 0.020
GN8 plan-4 HAG 0.020
GN8 plan-4 HAH 0.020
# ------------------------------------------------------
|
