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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
2C7 2C7 '2-(cycloheptylmethyl)-1,1-dioxido-1-' non-polymer 45 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2C7
#
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
2C7 OAN O OS 0.000 0.000 0.000 0.000
2C7 SAU S ST 0.000 0.730 0.626 -1.048
2C7 OAA O OS 0.000 2.033 1.162 -0.873
2C7 NAV N NH2 0.000 0.841 -0.488 -2.268
2C7 HNAA H H 0.000 0.083 -0.607 -2.939
2C7 HNAV H H 0.000 1.670 -1.073 -2.368
2C7 OAT O O2 0.000 -0.140 1.766 -1.556
2C7 CAS C CR6 0.000 -1.466 1.472 -1.603
2C7 CAR C CR16 0.000 -2.282 1.721 -0.504
2C7 HAR H H 0.000 -1.864 2.151 0.398
2C7 CAM C CR16 0.000 -2.023 0.924 -2.751
2C7 HAM H H 0.000 -1.393 0.731 -3.610
2C7 CAL C CR16 0.000 -3.362 0.624 -2.812
2C7 HAL H H 0.000 -3.775 0.197 -3.718
2C7 CAK C CR56 0.000 -4.204 0.865 -1.708
2C7 CAJ C CR15 0.000 -5.646 0.613 -1.583
2C7 HAJ H H 0.000 -6.201 0.187 -2.409
2C7 CAQ C CR56 0.000 -3.612 1.420 -0.566
2C7 SAP S ST 0.000 -4.962 1.574 0.577
2C7 OAO O OS 0.000 -5.219 2.960 0.758
2C7 OAW O OS 0.000 -4.739 0.657 1.638
2C7 CAI C CR5 0.000 -6.257 0.912 -0.450
2C7 CAH C CH2 0.000 -7.716 0.739 -0.108
2C7 HAH H H 0.000 -8.307 0.745 -1.026
2C7 HAHA H H 0.000 -8.038 1.559 0.536
2C7 CAF C CH1 0.000 -7.914 -0.592 0.619
2C7 HAF H H 0.000 -7.266 -0.612 1.507
2C7 CAE C CH2 0.000 -9.349 -0.696 1.062
2C7 HAEA H H 0.000 -9.927 -1.252 0.322
2C7 HAE H H 0.000 -9.774 0.303 1.180
2C7 CAG C CH2 0.000 -7.504 -1.741 -0.323
2C7 HAG H H 0.000 -6.413 -1.777 -0.348
2C7 HAGA H H 0.000 -7.882 -1.505 -1.320
2C7 CAD C CH2 0.000 -8.054 -3.108 0.127
2C7 HAD H H 0.000 -7.483 -3.884 -0.385
2C7 HADA H H 0.000 -9.101 -3.165 -0.180
2C7 CAC C CH2 0.000 -7.954 -3.308 1.615
2C7 HAC H H 0.000 -7.142 -2.698 2.018
2C7 HACA H H 0.000 -7.762 -4.360 1.836
2C7 CAB C CH2 0.000 -9.289 -2.881 2.259
2C7 HAB H H 0.000 -9.358 -3.359 3.238
2C7 HABA H H 0.000 -10.100 -3.239 1.622
2C7 CAA C CH2 0.000 -9.392 -1.437 2.414
2C7 HAAA H H 0.000 -8.561 -1.105 3.040
2C7 HAA H H 0.000 -10.336 -1.220 2.920
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
2C7 OAN n/a SAU START
2C7 SAU OAN OAT .
2C7 OAA SAU . .
2C7 NAV SAU HNAV .
2C7 HNAA NAV . .
2C7 HNAV NAV . .
2C7 OAT SAU CAS .
2C7 CAS OAT CAM .
2C7 CAR CAS HAR .
2C7 HAR CAR . .
2C7 CAM CAS CAL .
2C7 HAM CAM . .
2C7 CAL CAM CAK .
2C7 HAL CAL . .
2C7 CAK CAL CAQ .
2C7 CAJ CAK HAJ .
2C7 HAJ CAJ . .
2C7 CAQ CAK SAP .
2C7 SAP CAQ CAI .
2C7 OAO SAP . .
2C7 OAW SAP . .
2C7 CAI SAP CAH .
2C7 CAH CAI CAF .
2C7 HAH CAH . .
2C7 HAHA CAH . .
2C7 CAF CAH CAG .
2C7 HAF CAF . .
2C7 CAE CAF HAE .
2C7 HAEA CAE . .
2C7 HAE CAE . .
2C7 CAG CAF CAD .
2C7 HAG CAG . .
2C7 HAGA CAG . .
2C7 CAD CAG CAC .
2C7 HAD CAD . .
2C7 HADA CAD . .
2C7 CAC CAD CAB .
2C7 HAC CAC . .
2C7 HACA CAC . .
2C7 CAB CAC CAA .
2C7 HAB CAB . .
2C7 HABA CAB . .
2C7 CAA CAB HAA .
2C7 HAAA CAA . .
2C7 HAA CAA . END
2C7 CAE CAA . ADD
2C7 CAI CAJ . ADD
2C7 CAQ CAR . 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
2C7 CAE CAA single 1.524 0.020
2C7 CAE CAF single 1.524 0.020
2C7 CAA CAB single 1.524 0.020
2C7 CAB CAC single 1.524 0.020
2C7 CAC CAD single 1.524 0.020
2C7 CAD CAG single 1.524 0.020
2C7 CAG CAF single 1.524 0.020
2C7 CAF CAH single 1.524 0.020
2C7 CAH CAI single 1.510 0.020
2C7 CAI CAJ double 1.387 0.020
2C7 CAI SAP single 1.645 0.020
2C7 CAJ CAK single 1.440 0.020
2C7 OAO SAP double 1.436 0.020
2C7 OAW SAP double 1.436 0.020
2C7 SAP CAQ single 1.595 0.020
2C7 CAQ CAR double 1.390 0.020
2C7 CAQ CAK single 1.490 0.020
2C7 CAR CAS single 1.390 0.020
2C7 CAK CAL double 1.390 0.020
2C7 CAL CAM single 1.390 0.020
2C7 CAM CAS double 1.390 0.020
2C7 CAS OAT single 1.370 0.020
2C7 OAT SAU single 1.535 0.020
2C7 OAA SAU double 1.436 0.020
2C7 SAU OAN double 1.436 0.020
2C7 NAV SAU single 1.600 0.020
2C7 HAE CAE single 1.092 0.020
2C7 HAEA CAE single 1.092 0.020
2C7 HAA CAA single 1.092 0.020
2C7 HAAA CAA single 1.092 0.020
2C7 HAB CAB single 1.092 0.020
2C7 HABA CAB single 1.092 0.020
2C7 HAC CAC single 1.092 0.020
2C7 HACA CAC single 1.092 0.020
2C7 HAD CAD single 1.092 0.020
2C7 HADA CAD single 1.092 0.020
2C7 HAG CAG single 1.092 0.020
2C7 HAGA CAG single 1.092 0.020
2C7 HAF CAF single 1.099 0.020
2C7 HAH CAH single 1.092 0.020
2C7 HAHA CAH single 1.092 0.020
2C7 HAJ CAJ single 1.083 0.020
2C7 HAR CAR single 1.083 0.020
2C7 HAL CAL single 1.083 0.020
2C7 HAM CAM single 1.083 0.020
2C7 HNAV NAV single 1.010 0.020
2C7 HNAA NAV single 1.010 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
2C7 OAN SAU OAA 109.500 3.000
2C7 OAN SAU NAV 109.500 3.000
2C7 OAN SAU OAT 109.500 3.000
2C7 OAA SAU NAV 109.500 3.000
2C7 OAA SAU OAT 109.500 3.000
2C7 NAV SAU OAT 109.500 3.000
2C7 SAU NAV HNAA 120.000 3.000
2C7 SAU NAV HNAV 120.000 3.000
2C7 HNAA NAV HNAV 120.000 3.000
2C7 SAU OAT CAS 120.000 3.000
2C7 OAT CAS CAR 120.000 3.000
2C7 OAT CAS CAM 120.000 3.000
2C7 CAR CAS CAM 120.000 3.000
2C7 CAS CAR HAR 120.000 3.000
2C7 CAS CAR CAQ 120.000 3.000
2C7 HAR CAR CAQ 120.000 3.000
2C7 CAS CAM HAM 120.000 3.000
2C7 CAS CAM CAL 120.000 3.000
2C7 HAM CAM CAL 120.000 3.000
2C7 CAM CAL HAL 120.000 3.000
2C7 CAM CAL CAK 120.000 3.000
2C7 HAL CAL CAK 120.000 3.000
2C7 CAL CAK CAJ 126.000 3.000
2C7 CAL CAK CAQ 120.000 3.000
2C7 CAJ CAK CAQ 120.000 3.000
2C7 CAK CAJ HAJ 108.000 3.000
2C7 CAK CAJ CAI 108.000 3.000
2C7 HAJ CAJ CAI 126.000 3.000
2C7 CAK CAQ SAP 120.000 3.000
2C7 CAK CAQ CAR 120.000 3.000
2C7 SAP CAQ CAR 120.000 3.000
2C7 CAQ SAP OAO 109.500 3.000
2C7 CAQ SAP OAW 109.500 3.000
2C7 CAQ SAP CAI 109.500 3.000
2C7 OAO SAP OAW 109.500 3.000
2C7 OAO SAP CAI 109.500 3.000
2C7 OAW SAP CAI 109.500 3.000
2C7 SAP CAI CAH 108.000 3.000
2C7 SAP CAI CAJ 108.000 3.000
2C7 CAH CAI CAJ 126.000 3.000
2C7 CAI CAH HAH 109.470 3.000
2C7 CAI CAH HAHA 109.470 3.000
2C7 CAI CAH CAF 109.470 3.000
2C7 HAH CAH HAHA 107.900 3.000
2C7 HAH CAH CAF 109.470 3.000
2C7 HAHA CAH CAF 109.470 3.000
2C7 CAH CAF HAF 108.340 3.000
2C7 CAH CAF CAE 109.470 3.000
2C7 CAH CAF CAG 109.470 3.000
2C7 HAF CAF CAE 108.340 3.000
2C7 HAF CAF CAG 108.340 3.000
2C7 CAE CAF CAG 109.470 3.000
2C7 CAF CAE HAEA 109.470 3.000
2C7 CAF CAE HAE 109.470 3.000
2C7 CAF CAE CAA 111.000 3.000
2C7 HAEA CAE HAE 107.900 3.000
2C7 HAEA CAE CAA 109.470 3.000
2C7 HAE CAE CAA 109.470 3.000
2C7 CAF CAG HAG 109.470 3.000
2C7 CAF CAG HAGA 109.470 3.000
2C7 CAF CAG CAD 111.000 3.000
2C7 HAG CAG HAGA 107.900 3.000
2C7 HAG CAG CAD 109.470 3.000
2C7 HAGA CAG CAD 109.470 3.000
2C7 CAG CAD HAD 109.470 3.000
2C7 CAG CAD HADA 109.470 3.000
2C7 CAG CAD CAC 111.000 3.000
2C7 HAD CAD HADA 107.900 3.000
2C7 HAD CAD CAC 109.470 3.000
2C7 HADA CAD CAC 109.470 3.000
2C7 CAD CAC HAC 109.470 3.000
2C7 CAD CAC HACA 109.470 3.000
2C7 CAD CAC CAB 111.000 3.000
2C7 HAC CAC HACA 107.900 3.000
2C7 HAC CAC CAB 109.470 3.000
2C7 HACA CAC CAB 109.470 3.000
2C7 CAC CAB HAB 109.470 3.000
2C7 CAC CAB HABA 109.470 3.000
2C7 CAC CAB CAA 111.000 3.000
2C7 HAB CAB HABA 107.900 3.000
2C7 HAB CAB CAA 109.470 3.000
2C7 HABA CAB CAA 109.470 3.000
2C7 CAB CAA HAAA 109.470 3.000
2C7 CAB CAA HAA 109.470 3.000
2C7 CAB CAA CAE 111.000 3.000
2C7 HAAA CAA HAA 107.900 3.000
2C7 HAAA CAA CAE 109.470 3.000
2C7 HAA CAA CAE 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
2C7 var_1 OAN SAU NAV HNAV -96.461 20.000 1
2C7 var_2 OAN SAU OAT CAS -38.489 20.000 1
2C7 var_3 SAU OAT CAS CAM -90.309 20.000 1
2C7 CONST_1 OAT CAS CAR CAQ 180.000 0.000 0
2C7 CONST_2 OAT CAS CAM CAL 180.000 0.000 0
2C7 CONST_3 CAS CAM CAL CAK 0.000 0.000 0
2C7 CONST_4 CAM CAL CAK CAQ 0.000 0.000 0
2C7 CONST_5 CAL CAK CAJ CAI 180.000 0.000 0
2C7 CONST_6 CAL CAK CAQ SAP 180.000 0.000 0
2C7 CONST_7 CAK CAQ CAR CAS 0.000 0.000 0
2C7 CONST_8 CAK CAQ SAP CAI 0.000 0.000 0
2C7 CONST_9 CAQ SAP CAI CAH 180.000 0.000 0
2C7 CONST_10 SAP CAI CAJ CAK 0.000 0.000 0
2C7 var_4 SAP CAI CAH CAF -85.290 20.000 2
2C7 var_5 CAI CAH CAF CAG -62.078 20.000 3
2C7 var_6 CAH CAF CAE CAA -145.104 20.000 3
2C7 var_7 CAF CAE CAA CAB -79.981 20.000 3
2C7 var_8 CAH CAF CAG CAD -162.459 20.000 3
2C7 var_9 CAF CAG CAD CAC -41.668 20.000 3
2C7 var_10 CAG CAD CAC CAB 94.152 20.000 3
2C7 var_11 CAD CAC CAB CAA -79.983 20.000 3
2C7 var_12 CAC CAB CAA CAE 61.909 20.000 3
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
2C7 chir_01 CAF CAE CAG CAH negativ
2C7 chir_02 SAP CAI OAO OAW negativ
2C7 chir_03 SAU OAT OAA OAN 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
2C7 plan-1 CAI 0.020
2C7 plan-1 CAH 0.020
2C7 plan-1 CAJ 0.020
2C7 plan-1 SAP 0.020
2C7 plan-1 CAK 0.020
2C7 plan-1 HAJ 0.020
2C7 plan-1 CAQ 0.020
2C7 plan-1 CAL 0.020
2C7 plan-1 CAM 0.020
2C7 plan-1 HAL 0.020
2C7 plan-1 CAS 0.020
2C7 plan-1 HAM 0.020
2C7 plan-1 CAR 0.020
2C7 plan-1 OAT 0.020
2C7 plan-1 HAR 0.020
2C7 plan-2 NAV 0.020
2C7 plan-2 SAU 0.020
2C7 plan-2 HNAV 0.020
2C7 plan-2 HNAA 0.020
# ------------------------------------------------------
|
