# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 08:14:37 2020
#   Inital geometry file: a 108 line input string
#   Ligand name: 2-methoxy-5-(2,3,4-trimethoxyphenyl)cyclohepta-2,4,6-trien-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC1=CC=C(C=CC1=O)c2ccc(OC)c(OC)c2OC
#
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
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 8WB  8WB  2-methoxy-5-(2,3,4-trimethoxyphenyl)cyclohepta-2,4,6-trien-1-one  ligand  40  22  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_8WB
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 8WB  CAV  C  CH3   0  -0.419  -1.2962  -2.9597  -0.4523
 8WB  OAU  O  O2    0  -0.485  -0.9594  -1.8246   0.3391
 8WB  CAD  C  CR6   0   0.295  -1.4946  -0.6262   0.0127
 8WB  CAC  C  CR6   0   0.202  -2.8716  -0.4321  -0.0348
 8WB  OAS  O  O2    0  -0.482  -3.7290  -1.4618   0.1869
 8WB  CAT  C  CH3   0  -0.414  -4.0116  -1.6983   1.5610
 8WB  CAB  C  CR6   0   0.313  -3.3964   0.8412  -0.3054
 8WB  OAQ  O  O2    0  -0.457  -4.7349   0.9225  -0.3322
 8WB  CAR  C  CH3   0  -0.439  -5.3260   2.1839  -0.5768
 8WB  CAA  C  CR16  0  -0.397  -2.5295   1.9081  -0.5130
 8WB  CAF  C  CR16  0  -0.292  -1.1592   1.6994  -0.4532
 8WB  CAE  C  CR6   0  -0.092  -0.6162   0.4452  -0.2075
 8WB  CAG  C  C     0   0.095   0.8503   0.2482  -0.1547
 8WB  CAH  C  C1    0  -0.272   1.5844   1.0674   0.6541
 8WB  CAI  C  C1    0  -0.386   2.9803   1.1423   0.8713
 8WB  CAJ  C  C     0   0.311   4.0120   0.3781   0.4052
 8WB  OAO  O  O2    0  -0.432   5.2795   0.6042   0.7414
 8WB  CAP  C  CH3   0  -0.448   5.6117   1.6917   1.5849
 8WB  CAK  C  C     0   0.328   3.9397  -0.7897  -0.4976
 8WB  OAN  O  O     0  -0.458   4.9691  -1.4136  -0.7376
 8WB  CAL  C  C1    0  -0.375   2.6992  -1.1724  -1.1334
 8WB  CAM  C  C1    0  -0.235   1.4166  -0.7514  -0.9947
 8WB  H1   H  HCH3  0   0.246  -0.4263  -3.6149  -0.4478
 8WB  H2   H  HCH3  0   0.237  -2.1471  -3.5039  -0.0433
 8WB  H3   H  HCH3  0   0.225  -1.5170  -2.6810  -1.4845
 8WB  H4   H  HCH3  0   0.227  -4.4041  -0.8039   2.0504
 8WB  H5   H  HCH3  0   0.241  -4.7668  -2.4805   1.6027
 8WB  H6   H  HCH3  0   0.225  -3.1255  -2.0365   2.1036
 8WB  H7   H  HCH3  0   0.230  -5.0340   2.5910  -1.5481
 8WB  H8   H  HCH3  0   0.262  -6.4014   2.0255  -0.5719
 8WB  H9   H  HCH3  0   0.231  -5.0737   2.9101   0.2001
 8WB  H10  H  HCR6  0   0.284  -2.9005   2.9008  -0.7256
 8WB  H11  H  HCR6  0   0.262  -0.4959   2.5361  -0.6320
 8WB  H12  H  H     0   0.276   1.0240   1.7919   1.2333
 8WB  H13  H  H     0   0.300   3.2463   1.9460   1.5461
 8WB  H14  H  HCH3  0   0.239   5.3023   2.6467   1.1544
 8WB  H15  H  HCH3  0   0.239   5.1661   1.5854   2.5768
 8WB  H16  H  HCH3  0   0.270   6.6939   1.6804   1.6809
 8WB  H17  H  H     0   0.272   2.8465  -1.9664  -1.8572
 8WB  H18  H  H     0   0.271   0.7164  -1.2526  -1.6526

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
_chem_comp_bond.value_dist_neutron
 8WB  CAR  OAQ  single    1.414  0.020  1.414
 8WB  OAQ  CAB  single    1.341  0.020  1.341
 8WB  CAT  OAS  single    1.423  0.020  1.423
 8WB  OAS  CAC  single    1.358  0.020  1.358
 8WB  CAB  CAC  aromatic  1.404  0.020  1.404
 8WB  CAB  CAA  aromatic  1.390  0.020  1.390
 8WB  CAC  CAD  aromatic  1.391  0.020  1.391
 8WB  CAA  CAF  aromatic  1.387  0.020  1.387
 8WB  CAD  OAU  single    1.353  0.020  1.353
 8WB  CAD  CAE  aromatic  1.403  0.020  1.403
 8WB  CAF  CAE  aromatic  1.389  0.020  1.389
 8WB  OAU  CAV  single    1.424  0.020  1.424
 8WB  CAE  CAG  single    1.481  0.020  1.481
 8WB  CAG  CAH  double    1.365  0.020  1.365
 8WB  CAG  CAM  single    1.423  0.020  1.423
 8WB  CAH  CAI  single    1.415  0.020  1.415
 8WB  CAM  CAL  double    1.357  0.020  1.357
 8WB  CAI  CAJ  double    1.366  0.020  1.366
 8WB  CAL  CAK  single    1.446  0.020  1.446
 8WB  CAJ  CAK  single    1.478  0.020  1.478
 8WB  CAJ  OAO  single    1.331  0.020  1.331
 8WB  CAK  OAN  double    1.227  0.020  1.227
 8WB  CAP  OAO  single    1.416  0.020  1.416
 8WB  CAV  H1   single    0.970  0.020  1.090
 8WB  CAV  H2   single    0.970  0.020  1.090
 8WB  CAV  H3   single    0.970  0.020  1.090
 8WB  CAT  H4   single    0.970  0.020  1.090
 8WB  CAT  H5   single    0.970  0.020  1.090
 8WB  CAT  H6   single    0.970  0.020  1.090
 8WB  CAR  H7   single    0.970  0.020  1.090
 8WB  CAR  H8   single    0.970  0.020  1.090
 8WB  CAR  H9   single    0.970  0.020  1.090
 8WB  CAA  H10  single    0.930  0.020  1.080
 8WB  CAF  H11  single    0.930  0.020  1.080
 8WB  CAH  H12  single    0.930  0.020  1.080
 8WB  CAI  H13  single    0.930  0.020  1.080
 8WB  CAP  H14  single    0.970  0.020  1.090
 8WB  CAP  H15  single    0.970  0.020  1.090
 8WB  CAP  H16  single    0.970  0.020  1.090
 8WB  CAL  H17  single    0.930  0.020  1.080
 8WB  CAM  H18  single    0.930  0.020  1.080

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
 8WB  H3   CAV  H2   108.92  3.000
 8WB  H3   CAV  H1   108.60  3.000
 8WB  H2   CAV  H1   108.77  3.000
 8WB  H3   CAV  OAU  111.70  3.000
 8WB  H2   CAV  OAU  111.98  3.000
 8WB  H1   CAV  OAU  106.76  3.000
 8WB  CAD  OAU  CAV  118.59  3.000
 8WB  CAE  CAD  CAC  120.52  3.000
 8WB  CAE  CAD  OAU  117.83  3.000
 8WB  CAC  CAD  OAU  121.57  3.000
 8WB  CAB  CAC  OAS  118.90  3.000
 8WB  CAB  CAC  CAD  120.21  3.000
 8WB  OAS  CAC  CAD  120.89  3.000
 8WB  CAT  OAS  CAC  114.15  3.000
 8WB  H6   CAT  H5   108.75  3.000
 8WB  H6   CAT  H4   108.80  3.000
 8WB  H5   CAT  H4   108.79  3.000
 8WB  H6   CAT  OAS  111.71  3.000
 8WB  H5   CAT  OAS  107.13  3.000
 8WB  H4   CAT  OAS  111.59  3.000
 8WB  CAA  CAB  OAQ  124.95  3.000
 8WB  CAA  CAB  CAC  119.46  3.000
 8WB  OAQ  CAB  CAC  115.59  3.000
 8WB  CAR  OAQ  CAB  118.33  3.000
 8WB  H9   CAR  H8   108.78  3.000
 8WB  H9   CAR  H7   108.82  3.000
 8WB  H8   CAR  H7   108.83  3.000
 8WB  H9   CAR  OAQ  111.91  3.000
 8WB  H8   CAR  OAQ  106.42  3.000
 8WB  H7   CAR  OAQ  111.98  3.000
 8WB  H10  CAA  CAF  119.06  3.000
 8WB  H10  CAA  CAB  121.34  3.000
 8WB  CAF  CAA  CAB  119.60  3.000
 8WB  H11  CAF  CAE  119.19  3.000
 8WB  H11  CAF  CAA  118.80  3.000
 8WB  CAE  CAF  CAA  121.99  3.000
 8WB  CAG  CAE  CAF  120.92  3.000
 8WB  CAG  CAE  CAD  120.87  3.000
 8WB  CAF  CAE  CAD  118.21  3.000
 8WB  CAM  CAG  CAH  123.86  3.000
 8WB  CAM  CAG  CAE  117.81  3.000
 8WB  CAH  CAG  CAE  118.29  3.000
 8WB  H12  CAH  CAI  113.13  3.000
 8WB  H12  CAH  CAG  116.08  3.000
 8WB  CAI  CAH  CAG  130.79  3.000
 8WB  H13  CAI  CAJ  116.26  3.000
 8WB  H13  CAI  CAH  112.18  3.000
 8WB  CAJ  CAI  CAH  131.55  3.000
 8WB  CAK  CAJ  OAO  109.58  3.000
 8WB  OAO  CAJ  CAI  122.56  3.000
 8WB  CAK  CAJ  CAI  127.85  3.000
 8WB  CAP  OAO  CAJ  120.30  3.000
 8WB  H16  CAP  H15  108.97  3.000
 8WB  H16  CAP  H14  109.03  3.000
 8WB  H15  CAP  H14  109.11  3.000
 8WB  H16  CAP  OAO  106.16  3.000
 8WB  H15  CAP  OAO  111.74  3.000
 8WB  H14  CAP  OAO  111.73  3.000
 8WB  CAL  CAK  OAN  119.94  3.000
 8WB  OAN  CAK  CAJ  118.69  3.000
 8WB  CAL  CAK  CAJ  121.33  3.000
 8WB  H17  CAL  CAM  115.07  3.000
 8WB  H17  CAL  CAK  111.77  3.000
 8WB  CAM  CAL  CAK  133.15  3.000
 8WB  H18  CAM  CAL  113.90  3.000
 8WB  H18  CAM  CAG  115.22  3.000
 8WB  CAL  CAM  CAG  130.87  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
 8WB  CONST_01  CAA  CAB  CAC  CAD    0.00   0.0  0
 8WB  CONST_02  CAA  CAF  CAE  CAD    0.00   0.0  0
 8WB  CONST_03  CAF  CAA  CAB  CAC    0.00   0.0  0
 8WB  CONST_04  CAF  CAE  CAD  CAC    0.00   0.0  0
 8WB  CONST_05  CAE  CAD  CAC  CAB    0.00   0.0  0
 8WB  CONST_06  CAE  CAF  CAA  CAB    0.00   0.0  0
 8WB  CONST_07  CAG  CAE  CAD  CAC  180.00   0.0  0
 8WB  CONST_08  CAG  CAE  CAF  CAA  180.00   0.0  0
 8WB  CONST_09  CAB  CAC  CAD  OAU  180.00   0.0  0
 8WB  CONST_10  CAF  CAE  CAD  OAU  180.00   0.0  0
 8WB  CONST_11  CAG  CAE  CAD  OAU    0.00   0.0  0
 8WB  CONST_12  OAQ  CAB  CAC  CAD  180.00   0.0  0
 8WB  CONST_13  CAA  CAB  CAC  OAS  180.00   0.0  0
 8WB  CONST_14  CAE  CAD  CAC  OAS  180.00   0.0  0
 8WB  CONST_15  CAF  CAA  CAB  OAQ  180.00   0.0  0
 8WB  CONST_16  H11  CAF  CAE  CAD  180.00   0.0  0
 8WB  CONST_17  H10  CAA  CAB  CAC  180.00   0.0  0
 8WB  Var_01    CAC  CAD  OAU  CAV   58.37  30.0  2
 8WB  Var_02    CAB  CAC  OAS  CAT  -94.67  30.0  2
 8WB  Var_03    CAA  CAB  OAQ  CAR   -0.61  30.0  2
 8WB  Var_04    H1   CAV  OAU  CAD  147.90  30.0  3
 8WB  Var_05    H4   CAT  OAS  CAC   56.26  30.0  3
 8WB  Var_06    H7   CAR  OAQ  CAB   60.34  30.0  3
 8WB  Var_07    H14  CAP  OAO  CAJ  -59.45  30.0  3

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
 8WB  plan-1  OAU  0.020
 8WB  plan-1  CAD  0.020
 8WB  plan-1  CAC  0.020
 8WB  plan-1  OAS  0.020
 8WB  plan-1  CAB  0.020
 8WB  plan-1  OAQ  0.020
 8WB  plan-1  CAA  0.020
 8WB  plan-1  CAF  0.020
 8WB  plan-1  CAE  0.020
 8WB  plan-1  CAG  0.020
 8WB  plan-1  H10  0.020
 8WB  plan-1  H11  0.020
 8WB  plan-2  CAJ  0.020
 8WB  plan-2  CAK  0.020
 8WB  plan-2  OAN  0.020
 8WB  plan-2  CAL  0.020

