# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 11:33:08 2020
#   Inital geometry file: a 139 line input string
#   Ligand name: ~{N}-[(7~{R})-1,2,3-trimethoxy-10-methylsulfanyl-9-oxidanylidene-6,7-dihydro-5~{H}-benzo[a]heptalen-7-yl]ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2CC[C@@H](NC(C)=O)C3=CC(=O)C(=CC=C3c2c(OC)c1OC)SC
#
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
 71P  71P  ~{N}-[(7~{R})-1,2,3-trimethoxy-10-methylsulfanyl-9-oxidanylidene-6,7-dihydro-5~{H}-benzo[a]heptalen-7-yl]ethanamide  ligand  54  29  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_71P
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
 71P  CBA  C  CH3   0  -0.424   0.7909   0.9125  -2.5736
 71P  OAW  O  O2    0  -0.480   1.2883   1.7554  -1.5417
 71P  CAP  C  CR6   0   0.267   1.8779   1.1017  -0.5089
 71P  CAQ  C  CR6   0  -0.109   1.1136   0.3954   0.4295
 71P  CAR  C  C     0   0.050  -0.3726   0.4173   0.3869
 71P  CAX  C  C1    0  -0.246  -0.9628   1.6504   0.4153
 71P  CAY  C  C1    0  -0.220  -2.3199   2.0417   0.4137
 71P  CAZ  C  C     0  -0.299  -3.4605   1.2969   0.4490
 71P  SBB  S  S2    0   0.115  -5.0644   1.9881   0.4681
 71P  CBC  C  CH3   0  -0.817  -4.7649   3.7603   0.3603
 71P  CAU  C  C     0   0.454  -3.5649  -0.1629   0.5043
 71P  OAV  O  O     0  -0.471  -4.6932  -0.6517   0.6041
 71P  CAT  C  C1    0  -0.434  -2.4198  -1.0344   0.4158
 71P  CAS  C  C     0   0.145  -1.0760  -0.8327   0.3521
 71P  CAH  C  CH1   0  -0.125  -0.1821  -2.0696   0.2806
 71P  NAI  N  NH1   0  -0.647  -0.8282  -3.2405  -0.2483
 71P  CAJ  C  C     0   0.520  -1.0750  -3.3950  -1.5653
 71P  OAK  O  O     0  -0.483  -0.7795  -2.5411  -2.3882
 71P  CAL  C  CH3   0  -0.778  -1.7572  -4.6828  -1.9484
 71P  CAG  C  CH2   0  -0.427   0.4020  -2.3922   1.6615
 71P  CAF  C  CH2   0  -0.562   0.9593  -1.1573   2.3769
 71P  CAE  C  CR6   0   0.132   1.7703  -0.3058   1.4425
 71P  CAD  C  CR16  0  -0.480   3.1541  -0.2518   1.5518
 71P  CAC  C  CR6   0   0.337   3.9068   0.4979   0.6547
 71P  OAB  O  O2    0  -0.461   5.2403   0.6351   0.7052
 71P  CAA  C  CH3   0  -0.440   5.9486  -0.0295   1.7339
 71P  CAO  C  CR6   0   0.196   3.2634   1.1640  -0.3985
 71P  OAN  O  O2    0  -0.482   3.9821   1.8982  -1.2850
 71P  CAM  C  CH3   0  -0.414   4.6117   1.1521  -2.3184
 71P  H1   H  HCH3  0   0.225   1.6040   0.3976  -3.0922
 71P  H2   H  HCH3  0   0.233   0.0946   0.1608  -2.1950
 71P  H3   H  HCH3  0   0.244   0.2667   1.5506  -3.2818
 71P  H4   H  H     0   0.276  -0.2855   2.4937   0.4540
 71P  H5   H  H     0   0.290  -2.4371   3.1168   0.4053
 71P  H6   H  HCH3  0   0.279  -4.2152   4.1355   1.2222
 71P  H7   H  HCH3  0   0.279  -4.2485   4.0321  -0.5591
 71P  H8   H  HCH3  0   0.300  -5.7502   4.2230   0.3524
 71P  H9   H  H     0   0.254  -2.7362  -2.0721   0.3905
 71P  H10  H  HCH1  0   0.279   0.6439  -1.8283  -0.3931
 71P  H11  H  HNH1  0   0.406  -1.1095  -3.9678   0.3892
 71P  H12  H  HCH3  0   0.270  -2.7863  -4.4706  -2.2412
 71P  H13  H  HCH3  0   0.266  -1.2561  -5.1185  -2.8114
 71P  H14  H  HCH3  0   0.251  -1.7758  -5.4179  -1.1463
 71P  H15  H  HCH2  0   0.251  -0.3706  -2.8457   2.2887
 71P  H16  H  HCH2  0   0.260   1.1909  -3.1358   1.5279
 71P  H17  H  HCH2  0   0.260   0.1351  -0.5716   2.7918
 71P  H18  H  HCH2  0   0.272   1.5645  -1.4806   3.2242
 71P  H19  H  HCR6  0   0.279   3.6299  -0.7943   2.3582
 71P  H20  H  HCH3  0   0.232   5.6379   0.3072   2.7258
 71P  H21  H  HCH3  0   0.231   5.8299  -1.1141   1.6749
 71P  H22  H  HCH3  0   0.263   6.9978   0.2161   1.5925
 71P  H23  H  HCH3  0   0.227   5.3503   0.4503  -1.9264
 71P  H24  H  HCH3  0   0.218   3.8847   0.5959  -2.9155
 71P  H25  H  HCH3  0   0.240   5.1174   1.8671  -2.9644

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
 71P  CAA  OAB  single    1.415  0.020  1.415
 71P  OAB  CAC  single    1.341  0.020  1.341
 71P  CAM  OAN  single    1.422  0.020  1.422
 71P  OAN  CAO  single    1.357  0.020  1.357
 71P  CAC  CAO  aromatic  1.402  0.020  1.402
 71P  CAC  CAD  aromatic  1.391  0.020  1.391
 71P  CAO  CAP  aromatic  1.391  0.020  1.391
 71P  CAD  CAE  aromatic  1.389  0.020  1.389
 71P  CAP  OAW  single    1.357  0.020  1.357
 71P  CAP  CAQ  aromatic  1.401  0.020  1.401
 71P  OAW  CBA  single    1.422  0.020  1.422
 71P  CAE  CAQ  aromatic  1.396  0.020  1.396
 71P  CAE  CAF  single    1.502  0.020  1.502
 71P  CAQ  CAR  single    1.487  0.020  1.487
 71P  CAF  CAG  single    1.532  0.020  1.532
 71P  CAX  CAR  double    1.367  0.020  1.367
 71P  CAX  CAY  single    1.412  0.020  1.412
 71P  CAR  CAS  single    1.435  0.020  1.435
 71P  CAG  CAH  single    1.534  0.020  1.534
 71P  CAY  CAZ  double    1.363  0.020  1.363
 71P  CAS  CAH  single    1.528  0.020  1.528
 71P  CAS  CAT  double    1.360  0.020  1.360
 71P  CAH  NAI  single    1.438  0.020  1.438
 71P  OAK  CAJ  double    1.222  0.020  1.222
 71P  NAI  CAJ  single    1.349  0.020  1.349
 71P  CAZ  CAU  single    1.465  0.020  1.465
 71P  CAZ  SBB  single    1.747  0.020  1.747
 71P  CAJ  CAL  single    1.507  0.020  1.507
 71P  CAT  CAU  single    1.442  0.020  1.442
 71P  CAU  OAV  double    1.234  0.020  1.234
 71P  SBB  CBC  single    1.801  0.020  1.801
 71P  CBA  H1   single    0.970  0.020  1.090
 71P  CBA  H2   single    0.970  0.020  1.090
 71P  CBA  H3   single    0.970  0.020  1.090
 71P  CAX  H4   single    0.930  0.020  1.080
 71P  CAY  H5   single    0.930  0.020  1.080
 71P  CBC  H6   single    0.970  0.020  1.090
 71P  CBC  H7   single    0.970  0.020  1.090
 71P  CBC  H8   single    0.970  0.020  1.090
 71P  CAT  H9   single    0.930  0.020  1.080
 71P  CAH  H10  single    0.970  0.020  1.090
 71P  NAI  H11  single    0.860  0.020  1.020
 71P  CAL  H12  single    0.970  0.020  1.090
 71P  CAL  H13  single    0.970  0.020  1.090
 71P  CAL  H14  single    0.970  0.020  1.090
 71P  CAG  H15  single    0.970  0.020  1.090
 71P  CAG  H16  single    0.970  0.020  1.090
 71P  CAF  H17  single    0.970  0.020  1.090
 71P  CAF  H18  single    0.970  0.020  1.090
 71P  CAD  H19  single    0.930  0.020  1.080
 71P  CAA  H20  single    0.970  0.020  1.090
 71P  CAA  H21  single    0.970  0.020  1.090
 71P  CAA  H22  single    0.970  0.020  1.090
 71P  CAM  H23  single    0.970  0.020  1.090
 71P  CAM  H24  single    0.970  0.020  1.090
 71P  CAM  H25  single    0.970  0.020  1.090

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
 71P  H3   CBA  H2   108.79  3.000
 71P  H3   CBA  H1   109.01  3.000
 71P  H2   CBA  H1   108.32  3.000
 71P  H3   CBA  OAW  107.06  3.000
 71P  H2   CBA  OAW  112.29  3.000
 71P  H1   CBA  OAW  111.30  3.000
 71P  CAP  OAW  CBA  114.75  3.000
 71P  CAO  CAP  CAQ  120.84  3.000
 71P  CAQ  CAP  OAW  121.03  3.000
 71P  CAO  CAP  OAW  118.12  3.000
 71P  CAE  CAQ  CAR  119.89  3.000
 71P  CAR  CAQ  CAP  121.23  3.000
 71P  CAE  CAQ  CAP  118.85  3.000
 71P  CAS  CAR  CAX  125.08  3.000
 71P  CAS  CAR  CAQ  118.54  3.000
 71P  CAX  CAR  CAQ  116.36  3.000
 71P  H4   CAX  CAY  112.68  3.000
 71P  H4   CAX  CAR  115.68  3.000
 71P  CAY  CAX  CAR  131.64  3.000
 71P  H5   CAY  CAZ  116.93  3.000
 71P  H5   CAY  CAX  112.30  3.000
 71P  CAZ  CAY  CAX  130.76  3.000
 71P  CAU  CAZ  SBB  109.18  3.000
 71P  SBB  CAZ  CAY  123.55  3.000
 71P  CAU  CAZ  CAY  127.26  3.000
 71P  CBC  SBB  CAZ  103.66  3.000
 71P  H8   CBC  H7   108.48  3.000
 71P  H8   CBC  H6   108.44  3.000
 71P  H7   CBC  H6   110.05  3.000
 71P  H8   CBC  SBB  105.56  3.000
 71P  H7   CBC  SBB  112.02  3.000
 71P  H6   CBC  SBB  112.07  3.000
 71P  CAT  CAU  OAV  119.46  3.000
 71P  OAV  CAU  CAZ  117.59  3.000
 71P  CAT  CAU  CAZ  122.92  3.000
 71P  H9   CAT  CAS  115.38  3.000
 71P  H9   CAT  CAU  110.36  3.000
 71P  CAS  CAT  CAU  134.26  3.000
 71P  CAH  CAS  CAT  117.40  3.000
 71P  CAT  CAS  CAR  127.75  3.000
 71P  CAH  CAS  CAR  114.81  3.000
 71P  H10  CAH  CAG  108.28  3.000
 71P  H10  CAH  NAI  107.02  3.000
 71P  CAG  CAH  NAI  109.33  3.000
 71P  H10  CAH  CAS  107.00  3.000
 71P  NAI  CAH  CAS  114.43  3.000
 71P  CAG  CAH  CAS  110.54  3.000
 71P  H11  NAI  CAJ  118.96  3.000
 71P  H11  NAI  CAH  118.72  3.000
 71P  CAJ  NAI  CAH  122.32  3.000
 71P  CAL  CAJ  OAK  122.37  3.000
 71P  CAL  CAJ  NAI  115.40  3.000
 71P  OAK  CAJ  NAI  122.22  3.000
 71P  H14  CAL  H13  108.77  3.000
 71P  H14  CAL  H12  108.25  3.000
 71P  H13  CAL  H12  107.41  3.000
 71P  H14  CAL  CAJ  113.44  3.000
 71P  H13  CAL  CAJ  109.58  3.000
 71P  H12  CAL  CAJ  109.22  3.000
 71P  H16  CAG  H15  107.34  3.000
 71P  H16  CAG  CAF  110.07  3.000
 71P  H15  CAG  CAF  108.87  3.000
 71P  H16  CAG  CAH  107.94  3.000
 71P  H15  CAG  CAH  109.54  3.000
 71P  CAF  CAG  CAH  112.92  3.000
 71P  H18  CAF  H17  106.41  3.000
 71P  H18  CAF  CAE  110.60  3.000
 71P  H17  CAF  CAE  109.85  3.000
 71P  H18  CAF  CAG  109.02  3.000
 71P  H17  CAF  CAG  109.57  3.000
 71P  CAE  CAF  CAG  111.28  3.000
 71P  CAD  CAE  CAF  120.73  3.000
 71P  CAF  CAE  CAQ  118.82  3.000
 71P  CAD  CAE  CAQ  120.41  3.000
 71P  H19  CAD  CAC  120.87  3.000
 71P  H19  CAD  CAE  118.50  3.000
 71P  CAC  CAD  CAE  120.62  3.000
 71P  CAO  CAC  OAB  115.83  3.000
 71P  CAO  CAC  CAD  119.49  3.000
 71P  OAB  CAC  CAD  124.67  3.000
 71P  CAA  OAB  CAC  118.49  3.000
 71P  H22  CAA  H21  108.80  3.000
 71P  H22  CAA  H20  108.85  3.000
 71P  H21  CAA  H20  108.91  3.000
 71P  H22  CAA  OAB  106.41  3.000
 71P  H21  CAA  OAB  111.88  3.000
 71P  H20  CAA  OAB  111.89  3.000
 71P  OAN  CAO  CAC  120.30  3.000
 71P  CAC  CAO  CAP  119.68  3.000
 71P  OAN  CAO  CAP  119.99  3.000
 71P  CAM  OAN  CAO  115.18  3.000
 71P  H25  CAM  H24  108.62  3.000
 71P  H25  CAM  H23  108.73  3.000
 71P  H24  CAM  H23  108.61  3.000
 71P  H25  CAM  OAN  107.00  3.000
 71P  H24  CAM  OAN  111.70  3.000
 71P  H23  CAM  OAN  112.08  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
 71P  CONST_01  CAD  CAC  CAO  CAP     0.00   0.0  0
 71P  CONST_02  CAD  CAE  CAQ  CAP     0.00   0.0  0
 71P  CONST_03  CAC  CAO  CAP  CAQ     0.00   0.0  0
 71P  CONST_04  CAC  CAD  CAE  CAQ     0.00   0.0  0
 71P  CONST_05  CAO  CAC  CAD  CAE     0.00   0.0  0
 71P  CONST_06  CAO  CAP  CAQ  CAE     0.00   0.0  0
 71P  CONST_07  CAC  CAO  CAP  OAW   180.00   0.0  0
 71P  CONST_08  CAE  CAQ  CAP  OAW   180.00   0.0  0
 71P  CONST_09  CAR  CAQ  CAP  OAW     0.00   0.0  0
 71P  CONST_10  OAB  CAC  CAO  CAP   180.00   0.0  0
 71P  CONST_11  OAN  CAO  CAP  CAQ   180.00   0.0  0
 71P  CONST_12  OAB  CAC  CAD  CAE   180.00   0.0  0
 71P  CONST_13  OAN  CAO  CAC  CAD   180.00   0.0  0
 71P  CONST_14  H19  CAD  CAE  CAQ   180.00   0.0  0
 71P  CONST_15  OAK  CAJ  NAI  CAH     0.00   0.0  0
 71P  CONST_16  CAL  CAJ  NAI  CAH   180.00   0.0  0
 71P  CONST_17  H11  NAI  CAJ  OAK   180.00   0.0  0
 71P  Var_01    CAG  CAF  CAE  CAQ    69.94  30.0  1
 71P  Var_02    CAE  CAF  CAG  CAH   -44.23  30.0  1
 71P  Var_03    CAO  CAP  OAW  CBA   107.07  30.0  2
 71P  Var_04    CAO  CAC  OAB  CAA  -179.09  30.0  2
 71P  Var_05    H1   CBA  OAW  CAP   -66.23  30.0  3
 71P  Var_06    H6   CBC  SBB  CAZ   -63.10  30.0  3
 71P  Var_07    H20  CAA  OAB  CAC   -61.03  30.0  3
 71P  Var_08    H23  CAM  OAN  CAO   -62.75  30.0  3
 71P  Var_09    H12  CAL  CAJ  NAI   108.54  30.0  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
 71P  chir_01  CAH  CAG  CAS  NAI  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
 71P  plan-1  CAH  0.020
 71P  plan-1  NAI  0.020
 71P  plan-1  CAJ  0.020
 71P  plan-1  OAK  0.020
 71P  plan-1  CAL  0.020
 71P  plan-1  H11  0.020
 71P  plan-2  OAW  0.020
 71P  plan-2  CAP  0.020
 71P  plan-2  CAQ  0.020
 71P  plan-2  CAR  0.020
 71P  plan-2  CAF  0.020
 71P  plan-2  CAE  0.020
 71P  plan-2  CAD  0.020
 71P  plan-2  CAC  0.020
 71P  plan-2  OAB  0.020
 71P  plan-2  CAO  0.020
 71P  plan-2  OAN  0.020
 71P  plan-2  H19  0.020
 71P  plan-3  CAZ  0.020
 71P  plan-3  CAU  0.020
 71P  plan-3  OAV  0.020
 71P  plan-3  CAT  0.020

