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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
JJZ JJZ '4-[2-(anthracen-9-ylmethylidene)hydr' non-polymer 51 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_JJZ
#
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
JJZ CLAF CL CL 0.000 0.000 0.000 0.000
JJZ CAG C CR6 0.000 -1.505 0.586 0.635
JJZ CAA C CR16 0.000 -1.528 1.723 1.425
JJZ HAA H H 0.000 -0.606 2.246 1.646
JJZ CAH C CR16 0.000 -2.681 -0.082 0.351
JJZ HAH H H 0.000 -2.663 -0.971 -0.268
JJZ CAI C CR6 0.000 -3.885 0.387 0.861
JJZ CAC C CR16 0.000 -3.903 1.527 1.653
JJZ HAC H H 0.000 -4.840 1.895 2.052
JJZ CAB C CR16 0.000 -2.725 2.192 1.932
JJZ HAB H H 0.000 -2.740 3.082 2.549
JJZ NAJ N NH1 0.000 -5.077 -0.289 0.577
JJZ HNAJ H H 0.000 -5.075 -1.293 0.469
JJZ CAK C C 0.000 -6.228 0.401 0.447
JJZ OAD O O 0.000 -6.215 1.613 0.482
JJZ CAL C CH2 0.000 -7.530 -0.334 0.261
JJZ HAL H H 0.000 -7.706 -0.985 1.120
JJZ HALA H H 0.000 -7.480 -0.939 -0.648
JJZ CAM C CH2 0.000 -8.673 0.676 0.141
JJZ HAM H H 0.000 -8.494 1.326 -0.718
JJZ HAMA H H 0.000 -8.721 1.279 1.050
JJZ CAN C C 0.000 -9.975 -0.059 -0.046
JJZ OAE O O 0.000 -9.988 -1.272 -0.081
JJZ NAO N NH1 0.000 -11.126 0.630 -0.176
JJZ HNAO H H 0.000 -11.116 1.639 -0.149
JJZ NAP N N 0.000 -12.336 -0.053 -0.350
JJZ CAQ C C1 0.000 -13.448 0.613 -0.474
JJZ HAQ H H 0.000 -13.438 1.689 -0.443
JJZ CAU C CR6 0.000 -14.714 -0.103 -0.657
JJZ CAV C CR66 0.000 -15.904 0.609 -0.913
JJZ CBC C CR66 0.000 -17.166 -0.113 -1.093
JJZ CBD C CR16 0.000 -18.340 0.628 -1.348
JJZ HBD H H 0.000 -19.287 0.120 -1.485
JJZ CBE C CR16 0.000 -18.274 1.983 -1.421
JJZ HBE H H 0.000 -19.179 2.546 -1.617
JJZ CAX C CR16 0.000 -17.072 2.667 -1.250
JJZ HAX H H 0.000 -17.066 3.748 -1.316
JJZ CAW C CR16 0.000 -15.907 2.012 -1.001
JJZ HAW H H 0.000 -14.986 2.567 -0.872
JJZ CBB C CR16 0.000 -17.198 -1.505 -1.012
JJZ HBB H H 0.000 -18.134 -2.034 -1.146
JJZ CBA C CR66 0.000 -16.026 -2.217 -0.759
JJZ CAT C CR66 0.000 -14.757 -1.510 -0.577
JJZ CAS C CR16 0.000 -13.594 -2.258 -0.324
JJZ HAS H H 0.000 -12.644 -1.757 -0.185
JJZ CAZ C CR16 0.000 -16.035 -3.626 -0.675
JJZ HAZ H H 0.000 -16.959 -4.174 -0.806
JJZ CAY C CR16 0.000 -14.875 -4.290 -0.427
JJZ HAY H H 0.000 -14.889 -5.371 -0.362
JJZ CAR C CR16 0.000 -13.668 -3.614 -0.254
JJZ HAR H H 0.000 -12.768 -4.183 -0.059
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
JJZ CLAF n/a CAG START
JJZ CAG CLAF CAH .
JJZ CAA CAG HAA .
JJZ HAA CAA . .
JJZ CAH CAG CAI .
JJZ HAH CAH . .
JJZ CAI CAH NAJ .
JJZ CAC CAI CAB .
JJZ HAC CAC . .
JJZ CAB CAC HAB .
JJZ HAB CAB . .
JJZ NAJ CAI CAK .
JJZ HNAJ NAJ . .
JJZ CAK NAJ CAL .
JJZ OAD CAK . .
JJZ CAL CAK CAM .
JJZ HAL CAL . .
JJZ HALA CAL . .
JJZ CAM CAL CAN .
JJZ HAM CAM . .
JJZ HAMA CAM . .
JJZ CAN CAM NAO .
JJZ OAE CAN . .
JJZ NAO CAN NAP .
JJZ HNAO NAO . .
JJZ NAP NAO CAQ .
JJZ CAQ NAP CAU .
JJZ HAQ CAQ . .
JJZ CAU CAQ CAV .
JJZ CAV CAU CBC .
JJZ CBC CAV CBB .
JJZ CBD CBC CBE .
JJZ HBD CBD . .
JJZ CBE CBD CAX .
JJZ HBE CBE . .
JJZ CAX CBE CAW .
JJZ HAX CAX . .
JJZ CAW CAX HAW .
JJZ HAW CAW . .
JJZ CBB CBC CBA .
JJZ HBB CBB . .
JJZ CBA CBB CAZ .
JJZ CAT CBA CAS .
JJZ CAS CAT HAS .
JJZ HAS CAS . .
JJZ CAZ CBA CAY .
JJZ HAZ CAZ . .
JJZ CAY CAZ CAR .
JJZ HAY CAY . .
JJZ CAR CAY HAR .
JJZ HAR CAR . END
JJZ CAA CAB . ADD
JJZ CAR CAS . ADD
JJZ CAT CAU . ADD
JJZ CAV CAW . 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
JJZ CAA CAB double 1.390 0.020
JJZ CAA CAG single 1.390 0.020
JJZ CAB CAC single 1.390 0.020
JJZ CAC CAI double 1.390 0.020
JJZ OAD CAK double 1.220 0.020
JJZ OAE CAN double 1.220 0.020
JJZ CAG CLAF single 1.795 0.020
JJZ CAH CAG double 1.390 0.020
JJZ CAI CAH single 1.390 0.020
JJZ NAJ CAI single 1.350 0.020
JJZ CAK NAJ single 1.330 0.020
JJZ CAL CAK single 1.510 0.020
JJZ CAM CAL single 1.524 0.020
JJZ CAN CAM single 1.510 0.020
JJZ NAO CAN single 1.330 0.020
JJZ NAP NAO single 1.320 0.020
JJZ CAQ NAP double 1.260 0.020
JJZ CAU CAQ single 1.480 0.020
JJZ CAR CAS double 1.390 0.020
JJZ CAR CAY single 1.390 0.020
JJZ CAS CAT single 1.390 0.020
JJZ CAT CAU double 1.490 0.020
JJZ CAT CBA single 1.490 0.020
JJZ CAV CAU single 1.490 0.020
JJZ CAV CAW single 1.390 0.020
JJZ CBC CAV double 1.490 0.020
JJZ CAW CAX double 1.390 0.020
JJZ CAX CBE single 1.390 0.020
JJZ CAY CAZ double 1.390 0.020
JJZ CAZ CBA single 1.390 0.020
JJZ CBA CBB double 1.390 0.020
JJZ CBB CBC single 1.390 0.020
JJZ CBD CBC single 1.390 0.020
JJZ CBE CBD double 1.390 0.020
JJZ HAA CAA single 1.083 0.020
JJZ HAB CAB single 1.083 0.020
JJZ HAC CAC single 1.083 0.020
JJZ HAH CAH single 1.083 0.020
JJZ HNAJ NAJ single 1.010 0.020
JJZ HAL CAL single 1.092 0.020
JJZ HALA CAL single 1.092 0.020
JJZ HAM CAM single 1.092 0.020
JJZ HAMA CAM single 1.092 0.020
JJZ HNAO NAO single 1.010 0.020
JJZ HAQ CAQ single 1.077 0.020
JJZ HAR CAR single 1.083 0.020
JJZ HAS CAS single 1.083 0.020
JJZ HAW CAW single 1.083 0.020
JJZ HAX CAX single 1.083 0.020
JJZ HAY CAY single 1.083 0.020
JJZ HAZ CAZ single 1.083 0.020
JJZ HBB CBB single 1.083 0.020
JJZ HBD CBD single 1.083 0.020
JJZ HBE CBE 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
JJZ CLAF CAG CAA 120.000 3.000
JJZ CLAF CAG CAH 120.000 3.000
JJZ CAA CAG CAH 120.000 3.000
JJZ CAG CAA HAA 120.000 3.000
JJZ CAG CAA CAB 120.000 3.000
JJZ HAA CAA CAB 120.000 3.000
JJZ CAG CAH HAH 120.000 3.000
JJZ CAG CAH CAI 120.000 3.000
JJZ HAH CAH CAI 120.000 3.000
JJZ CAH CAI CAC 120.000 3.000
JJZ CAH CAI NAJ 120.000 3.000
JJZ CAC CAI NAJ 120.000 3.000
JJZ CAI CAC HAC 120.000 3.000
JJZ CAI CAC CAB 120.000 3.000
JJZ HAC CAC CAB 120.000 3.000
JJZ CAC CAB HAB 120.000 3.000
JJZ CAC CAB CAA 120.000 3.000
JJZ HAB CAB CAA 120.000 3.000
JJZ CAI NAJ HNAJ 120.000 3.000
JJZ CAI NAJ CAK 120.000 3.000
JJZ HNAJ NAJ CAK 120.000 3.000
JJZ NAJ CAK OAD 123.000 3.000
JJZ NAJ CAK CAL 116.500 3.000
JJZ OAD CAK CAL 120.500 3.000
JJZ CAK CAL HAL 109.470 3.000
JJZ CAK CAL HALA 109.470 3.000
JJZ CAK CAL CAM 109.470 3.000
JJZ HAL CAL HALA 107.900 3.000
JJZ HAL CAL CAM 109.470 3.000
JJZ HALA CAL CAM 109.470 3.000
JJZ CAL CAM HAM 109.470 3.000
JJZ CAL CAM HAMA 109.470 3.000
JJZ CAL CAM CAN 109.470 3.000
JJZ HAM CAM HAMA 107.900 3.000
JJZ HAM CAM CAN 109.470 3.000
JJZ HAMA CAM CAN 109.470 3.000
JJZ CAM CAN OAE 120.500 3.000
JJZ CAM CAN NAO 116.500 3.000
JJZ OAE CAN NAO 123.000 3.000
JJZ CAN NAO HNAO 120.000 3.000
JJZ CAN NAO NAP 120.000 3.000
JJZ HNAO NAO NAP 120.000 3.000
JJZ NAO NAP CAQ 120.000 3.000
JJZ NAP CAQ HAQ 120.000 3.000
JJZ NAP CAQ CAU 120.000 3.000
JJZ HAQ CAQ CAU 120.000 3.000
JJZ CAQ CAU CAV 120.000 3.000
JJZ CAQ CAU CAT 120.000 3.000
JJZ CAV CAU CAT 120.000 3.000
JJZ CAU CAV CBC 120.000 3.000
JJZ CAU CAV CAW 120.000 3.000
JJZ CBC CAV CAW 120.000 3.000
JJZ CAV CBC CBD 120.000 3.000
JJZ CAV CBC CBB 120.000 3.000
JJZ CBD CBC CBB 120.000 3.000
JJZ CBC CBD HBD 120.000 3.000
JJZ CBC CBD CBE 120.000 3.000
JJZ HBD CBD CBE 120.000 3.000
JJZ CBD CBE HBE 120.000 3.000
JJZ CBD CBE CAX 120.000 3.000
JJZ HBE CBE CAX 120.000 3.000
JJZ CBE CAX HAX 120.000 3.000
JJZ CBE CAX CAW 120.000 3.000
JJZ HAX CAX CAW 120.000 3.000
JJZ CAX CAW HAW 120.000 3.000
JJZ CAX CAW CAV 120.000 3.000
JJZ HAW CAW CAV 120.000 3.000
JJZ CBC CBB HBB 120.000 3.000
JJZ CBC CBB CBA 120.000 3.000
JJZ HBB CBB CBA 120.000 3.000
JJZ CBB CBA CAT 120.000 3.000
JJZ CBB CBA CAZ 120.000 3.000
JJZ CAT CBA CAZ 120.000 3.000
JJZ CBA CAT CAS 120.000 3.000
JJZ CBA CAT CAU 120.000 3.000
JJZ CAS CAT CAU 120.000 3.000
JJZ CAT CAS HAS 120.000 3.000
JJZ CAT CAS CAR 120.000 3.000
JJZ HAS CAS CAR 120.000 3.000
JJZ CBA CAZ HAZ 120.000 3.000
JJZ CBA CAZ CAY 120.000 3.000
JJZ HAZ CAZ CAY 120.000 3.000
JJZ CAZ CAY HAY 120.000 3.000
JJZ CAZ CAY CAR 120.000 3.000
JJZ HAY CAY CAR 120.000 3.000
JJZ CAY CAR HAR 120.000 3.000
JJZ CAY CAR CAS 120.000 3.000
JJZ HAR CAR CAS 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
JJZ CONST_1 CLAF CAG CAA CAB 180.000 0.000 0
JJZ CONST_2 CAG CAA CAB CAC 0.000 0.000 0
JJZ CONST_3 CLAF CAG CAH CAI 180.000 0.000 0
JJZ CONST_4 CAG CAH CAI NAJ 180.000 0.000 0
JJZ CONST_5 CAH CAI CAC CAB 0.000 0.000 0
JJZ CONST_6 CAI CAC CAB CAA 0.000 0.000 0
JJZ var_1 CAH CAI NAJ CAK -146.793 20.000 1
JJZ CONST_7 CAI NAJ CAK CAL 180.000 0.000 0
JJZ var_2 NAJ CAK CAL CAM 179.978 20.000 3
JJZ var_3 CAK CAL CAM CAN 179.959 20.000 3
JJZ var_4 CAL CAM CAN NAO -179.987 20.000 3
JJZ CONST_8 CAM CAN NAO NAP 180.000 0.000 0
JJZ var_5 CAN NAO NAP CAQ 179.960 20.000 1
JJZ CONST_9 NAO NAP CAQ CAU 179.928 0.000 0
JJZ var_6 NAP CAQ CAU CAV -174.277 20.000 1
JJZ CONST_10 CAQ CAU CAV CBC 180.000 0.000 0
JJZ CONST_11 CAU CAV CAW CAX 180.000 0.000 0
JJZ CONST_12 CAU CAV CBC CBB 0.000 0.000 0
JJZ CONST_13 CAV CBC CBD CBE 0.000 0.000 0
JJZ CONST_14 CBC CBD CBE CAX 0.000 0.000 0
JJZ CONST_15 CBD CBE CAX CAW 0.000 0.000 0
JJZ CONST_16 CBE CAX CAW CAV 0.000 0.000 0
JJZ CONST_17 CAV CBC CBB CBA 0.000 0.000 0
JJZ CONST_18 CBC CBB CBA CAZ 180.000 0.000 0
JJZ CONST_19 CBB CBA CAT CAS 180.000 0.000 0
JJZ CONST_20 CBA CAT CAU CAQ 180.000 0.000 0
JJZ CONST_21 CBA CAT CAS CAR 0.000 0.000 0
JJZ CONST_22 CBB CBA CAZ CAY 180.000 0.000 0
JJZ CONST_23 CBA CAZ CAY CAR 0.000 0.000 0
JJZ CONST_24 CAZ CAY CAR CAS 0.000 0.000 0
JJZ CONST_25 CAY CAR CAS CAT 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
JJZ plan-1 CAA 0.020
JJZ plan-1 CAB 0.020
JJZ plan-1 CAG 0.020
JJZ plan-1 HAA 0.020
JJZ plan-1 CAC 0.020
JJZ plan-1 CAH 0.020
JJZ plan-1 CAI 0.020
JJZ plan-1 HAB 0.020
JJZ plan-1 HAC 0.020
JJZ plan-1 CLAF 0.020
JJZ plan-1 HAH 0.020
JJZ plan-1 NAJ 0.020
JJZ plan-1 HNAJ 0.020
JJZ plan-2 NAJ 0.020
JJZ plan-2 CAI 0.020
JJZ plan-2 CAK 0.020
JJZ plan-2 HNAJ 0.020
JJZ plan-3 CAK 0.020
JJZ plan-3 OAD 0.020
JJZ plan-3 NAJ 0.020
JJZ plan-3 CAL 0.020
JJZ plan-3 HNAJ 0.020
JJZ plan-4 CAN 0.020
JJZ plan-4 OAE 0.020
JJZ plan-4 CAM 0.020
JJZ plan-4 NAO 0.020
JJZ plan-4 HNAO 0.020
JJZ plan-5 NAO 0.020
JJZ plan-5 CAN 0.020
JJZ plan-5 NAP 0.020
JJZ plan-5 HNAO 0.020
JJZ plan-6 NAP 0.020
JJZ plan-6 NAO 0.020
JJZ plan-6 CAQ 0.020
JJZ plan-6 CAU 0.020
JJZ plan-6 HAQ 0.020
JJZ plan-6 HNAO 0.020
JJZ plan-7 CAR 0.020
JJZ plan-7 CAS 0.020
JJZ plan-7 CAY 0.020
JJZ plan-7 HAR 0.020
JJZ plan-7 CAZ 0.020
JJZ plan-7 CAT 0.020
JJZ plan-7 HAS 0.020
JJZ plan-7 CAU 0.020
JJZ plan-7 CBA 0.020
JJZ plan-7 CBB 0.020
JJZ plan-7 CAQ 0.020
JJZ plan-7 CAV 0.020
JJZ plan-7 CAW 0.020
JJZ plan-7 CBC 0.020
JJZ plan-7 CAX 0.020
JJZ plan-7 CBD 0.020
JJZ plan-7 CBE 0.020
JJZ plan-7 HAW 0.020
JJZ plan-7 HAX 0.020
JJZ plan-7 HAY 0.020
JJZ plan-7 HAZ 0.020
JJZ plan-7 HBB 0.020
JJZ plan-7 HBD 0.020
JJZ plan-7 HBE 0.020
JJZ plan-7 HAQ 0.020
# ------------------------------------------------------
|
