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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
GNR GNR '2-(3,4-DIHYDRO-3-OXO-2H-BENZO[B][1,4' non-polymer 26 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GNR
#
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
GNR OAN O O 0.000 0.000 0.000 0.000
GNR CAL C C 0.000 -0.583 1.060 -0.075
GNR NAO N NH1 0.000 -0.338 2.028 0.831
GNR HAO H H 0.000 -0.822 2.912 0.769
GNR OAP O OH1 0.000 0.599 1.805 1.869
GNR HAP H H 0.000 0.780 2.498 2.525
GNR CAK C CH2 0.000 -1.580 1.297 -1.179
GNR HAK1 H H 0.000 -1.259 2.149 -1.781
GNR HAK2 H H 0.000 -2.560 1.507 -0.745
GNR CAI C CH1 0.000 -1.669 0.052 -2.062
GNR HAI H H 0.000 -0.684 -0.158 -2.501
GNR CAH C C 0.000 -2.670 0.282 -3.160
GNR OAM O O 0.000 -2.268 0.558 -4.270
GNR SAJ S S2 0.000 -2.201 -1.365 -1.059
GNR CAE C CR6 0.000 -3.886 -0.919 -0.794
GNR CAD C CR6 0.000 -4.582 -0.196 -1.759
GNR NAG N NH1 0.000 -3.983 0.195 -2.955
GNR HAG H H 0.000 -4.592 0.432 -3.726
GNR CAF C CR16 0.000 -4.515 -1.294 0.385
GNR HAF H H 0.000 -3.969 -1.851 1.137
GNR CAA C CR16 0.000 -5.838 -0.958 0.601
GNR HAA H H 0.000 -6.328 -1.249 1.522
GNR CAB C CR16 0.000 -6.536 -0.250 -0.360
GNR HAB H H 0.000 -7.574 0.007 -0.192
GNR CAC C CR16 0.000 -5.914 0.130 -1.533
GNR HAC H H 0.000 -6.468 0.684 -2.280
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
GNR OAN n/a CAL START
GNR CAL OAN CAK .
GNR NAO CAL OAP .
GNR HAO NAO . .
GNR OAP NAO HAP .
GNR HAP OAP . .
GNR CAK CAL CAI .
GNR HAK1 CAK . .
GNR HAK2 CAK . .
GNR CAI CAK SAJ .
GNR HAI CAI . .
GNR CAH CAI OAM .
GNR OAM CAH . .
GNR SAJ CAI CAE .
GNR CAE SAJ CAF .
GNR CAD CAE NAG .
GNR NAG CAD HAG .
GNR HAG NAG . .
GNR CAF CAE CAA .
GNR HAF CAF . .
GNR CAA CAF CAB .
GNR HAA CAA . .
GNR CAB CAA CAC .
GNR HAB CAB . .
GNR CAC CAB HAC .
GNR HAC CAC . END
GNR CAH NAG . ADD
GNR CAD CAC . 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
GNR OAM CAH double 1.220 0.020
GNR CAH NAG single 1.330 0.020
GNR CAH CAI single 1.500 0.020
GNR NAG CAD single 1.350 0.020
GNR HAG NAG single 1.010 0.020
GNR CAD CAC double 1.390 0.020
GNR CAD CAE single 1.487 0.020
GNR CAC CAB single 1.390 0.020
GNR HAC CAC single 1.083 0.020
GNR CAB CAA double 1.390 0.020
GNR HAB CAB single 1.083 0.020
GNR CAA CAF single 1.390 0.020
GNR HAA CAA single 1.083 0.020
GNR CAF CAE double 1.390 0.020
GNR HAF CAF single 1.083 0.020
GNR CAE SAJ single 1.695 0.020
GNR SAJ CAI single 1.765 0.020
GNR CAI CAK single 1.524 0.020
GNR HAI CAI single 1.099 0.020
GNR CAK CAL single 1.510 0.020
GNR HAK1 CAK single 1.092 0.020
GNR HAK2 CAK single 1.092 0.020
GNR CAL OAN double 1.220 0.020
GNR NAO CAL single 1.330 0.020
GNR OAP NAO single 1.392 0.020
GNR HAO NAO single 1.010 0.020
GNR HAP OAP single 0.967 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
GNR OAN CAL NAO 123.000 3.000
GNR OAN CAL CAK 120.500 3.000
GNR NAO CAL CAK 116.500 3.000
GNR CAL NAO HAO 120.000 3.000
GNR CAL NAO OAP 120.000 3.000
GNR HAO NAO OAP 120.200 3.000
GNR NAO OAP HAP 120.000 3.000
GNR CAL CAK HAK1 109.470 3.000
GNR CAL CAK HAK2 109.470 3.000
GNR CAL CAK CAI 109.470 3.000
GNR HAK1 CAK HAK2 107.900 3.000
GNR HAK1 CAK CAI 109.470 3.000
GNR HAK2 CAK CAI 109.470 3.000
GNR CAK CAI HAI 108.340 3.000
GNR CAK CAI CAH 109.470 3.000
GNR CAK CAI SAJ 109.500 3.000
GNR HAI CAI CAH 108.810 3.000
GNR HAI CAI SAJ 109.500 3.000
GNR CAH CAI SAJ 109.500 3.000
GNR CAI CAH OAM 120.500 3.000
GNR CAI CAH NAG 116.500 3.000
GNR OAM CAH NAG 123.000 3.000
GNR CAI SAJ CAE 99.529 3.000
GNR SAJ CAE CAD 120.000 3.000
GNR SAJ CAE CAF 120.000 3.000
GNR CAD CAE CAF 120.000 3.000
GNR CAE CAD NAG 120.000 3.000
GNR CAE CAD CAC 120.000 3.000
GNR NAG CAD CAC 120.000 3.000
GNR CAD NAG HAG 120.000 3.000
GNR CAD NAG CAH 120.000 3.000
GNR HAG NAG CAH 120.000 3.000
GNR CAE CAF HAF 120.000 3.000
GNR CAE CAF CAA 120.000 3.000
GNR HAF CAF CAA 120.000 3.000
GNR CAF CAA HAA 120.000 3.000
GNR CAF CAA CAB 120.000 3.000
GNR HAA CAA CAB 120.000 3.000
GNR CAA CAB HAB 120.000 3.000
GNR CAA CAB CAC 120.000 3.000
GNR HAB CAB CAC 120.000 3.000
GNR CAB CAC HAC 120.000 3.000
GNR CAB CAC CAD 120.000 3.000
GNR HAC CAC CAD 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
GNR CONST_1 OAN CAL NAO OAP 0.000 0.000 0
GNR var_1 CAL NAO OAP HAP -179.955 20.000 1
GNR var_2 OAN CAL CAK CAI 0.004 20.000 3
GNR var_3 CAL CAK CAI SAJ 59.947 20.000 3
GNR var_4 CAK CAI CAH OAM 90.000 20.000 3
GNR CONST_2 CAI CAH NAG CAD 0.000 0.000 0
GNR var_5 CAK CAI SAJ CAE 60.000 20.000 1
GNR var_6 CAI SAJ CAE CAF -150.000 20.000 1
GNR CONST_3 SAJ CAE CAD NAG 0.000 0.000 0
GNR CONST_4 CAE CAD CAC CAB 0.000 0.000 0
GNR var_7 CAE CAD NAG CAH -30.000 20.000 1
GNR CONST_5 SAJ CAE CAF CAA 180.000 0.000 0
GNR CONST_6 CAE CAF CAA CAB 0.000 0.000 0
GNR CONST_7 CAF CAA CAB CAC 0.000 0.000 0
GNR CONST_8 CAA CAB CAC CAD 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
GNR chir_01 CAI CAH SAJ CAK positiv
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
GNR plan-1 CAH 0.020
GNR plan-1 OAM 0.020
GNR plan-1 NAG 0.020
GNR plan-1 CAI 0.020
GNR plan-1 HAG 0.020
GNR plan-2 NAG 0.020
GNR plan-2 CAH 0.020
GNR plan-2 CAD 0.020
GNR plan-2 HAG 0.020
GNR plan-3 CAD 0.020
GNR plan-3 NAG 0.020
GNR plan-3 CAC 0.020
GNR plan-3 CAE 0.020
GNR plan-3 CAB 0.020
GNR plan-3 CAA 0.020
GNR plan-3 CAF 0.020
GNR plan-3 HAC 0.020
GNR plan-3 HAB 0.020
GNR plan-3 HAA 0.020
GNR plan-3 HAF 0.020
GNR plan-3 SAJ 0.020
GNR plan-3 HAG 0.020
GNR plan-4 CAL 0.020
GNR plan-4 CAK 0.020
GNR plan-4 OAN 0.020
GNR plan-4 NAO 0.020
GNR plan-4 HAO 0.020
GNR plan-5 NAO 0.020
GNR plan-5 CAL 0.020
GNR plan-5 OAP 0.020
GNR plan-5 HAO 0.020
# ------------------------------------------------------
|
