# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 23:09:32 2020
#   Inital geometry file: a 114 line input string
#   Ligand name: N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2H-2-benzazepine-2-carbothioamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cc2CCCN(Cc2cc1O)C(=S)NCCc3ccc(Cl)cc3
#
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
 6ET  6ET  N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2H-2-benzazepine-2-carbothioamide  ligand  46  25  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_6ET
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
 6ET  C10   C   CR6   0   0.031   3.1717  -0.0755   0.8175
 6ET  C17   C   CH2   0  -0.215  -1.1454   0.9418   0.1493
 6ET  C20   C   CR16  0  -0.311  -3.5436  -1.2153  -0.7339
 6ET  C21   C   CR16  0  -0.196  -4.8869  -1.3308  -1.0624
 6ET  C22   C   CR6   0  -0.056  -5.8343  -0.7473  -0.2367
 6ET  C24   C   CR16  0  -0.196  -5.4590  -0.0568   0.9052
 6ET  O01   O   OH1   0  -0.645   4.2312  -3.6356  -1.0109
 6ET  C02   C   CR6   0   0.271   3.9049  -2.4486  -0.4500
 6ET  C03   C   CR16  0  -0.431   4.2165  -1.2192  -1.0043
 6ET  C04   C   CR6   0   0.103   3.8590  -0.0154  -0.3960
 6ET  C05   C   CH2   0  -0.511   4.2206   1.2689  -1.1110
 6ET  C06   C   CH2   0  -0.486   4.5014   2.4800  -0.2231
 6ET  C07   C   CH2   0  -0.289   3.2288   3.1809   0.2414
 6ET  N08   N   NT    0  -0.429   2.2395   2.2145   0.6882
 6ET  C09   C   CH2   0  -0.446   2.7463   1.1708   1.5598
 6ET  C11   C   CR16  0  -0.388   2.8563  -1.3142   1.3758
 6ET  C12   C   CR6   0   0.286   3.2121  -2.5030   0.7635
 6ET  O13   O   OH1   0  -0.635   2.8832  -3.6737   1.3505
 6ET  C14   C   C     0   0.418   0.9700   2.2038   0.2358
 6ET  S15   S   S1    0  -0.442   0.2734   3.5074  -0.5809
 6ET  N16   N   NH1   0  -0.634   0.2493   1.1007   0.5002
 6ET  C18   C   CH2   0  -0.567  -1.6788  -0.3645   0.7317
 6ET  C19   C   CR6   0   0.134  -3.1358  -0.5281   0.4053
 6ET  C25   C   CR16  0  -0.307  -4.1113   0.0476   1.2152
 6ET  H172  H   HCH2  0   0.246  -1.7119   1.7862   0.5446
 6ET  H171  H   HCH2  0   0.239  -1.2787   0.9498  -0.9364
 6ET  H201  H   HCR6  0   0.261  -2.8051  -1.6769  -1.3785
 6ET  H211  H   HCR6  0   0.279  -5.1877  -1.8696  -1.9506
 6ET  H241  H   HCR6  0   0.278  -6.2040   0.3927   1.5478
 6ET  H011  H   HOH1  0   0.482   4.6720  -3.5048  -1.8575
 6ET  H031  H   HCR6  0   0.267   4.7607  -1.1943  -1.9436
 6ET  H051  H   HCH2  0   0.256   5.1055   1.0719  -1.7194
 6ET  H052  H   HCH2  0   0.248   3.4295   1.5202  -1.8270
 6ET  H062  H   HCH2  0   0.240   5.1262   2.1845   0.6235
 6ET  H061  H   HCH2  0   0.262   5.0883   3.2099  -0.7839
 6ET  H071  H   HCH2  0   0.250   3.4480   3.8912   1.0439
 6ET  H072  H   HCH2  0   0.258   2.7947   3.7439  -0.5814
 6ET  H091  H   HCH2  0   0.283   1.9953   0.9291   2.3155
 6ET  H092  H   HCH2  0   0.294   3.5847   1.5935   2.1162
 6ET  H111  H   HCR6  0   0.266   2.3148  -1.3577   2.3151
 6ET  H131  H   HOH1  0   0.473   3.1373  -4.4157   0.7895
 6ET  H161  H   HNH1  0   0.409   0.7408   0.2473   0.7200
 6ET  H181  H   HCH2  0   0.259  -1.1121  -1.2083   0.3282
 6ET  H182  H   HCH2  0   0.263  -1.5360  -0.3656   1.8150
 6ET  H251  H   HCR6  0   0.261  -3.8188   0.5841   2.1101
 6ET  CL2   CL  CL    0  -0.134  -7.5169  -0.8873  -0.6357

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
 6ET  CL2  C22   single    1.735  0.020  1.735
 6ET  C22  C21   aromatic  1.386  0.020  1.386
 6ET  C22  C24   aromatic  1.386  0.020  1.386
 6ET  C21  C20   aromatic  1.388  0.020  1.388
 6ET  C24  C25   aromatic  1.387  0.020  1.387
 6ET  C20  C19   aromatic  1.392  0.020  1.392
 6ET  C25  C19   aromatic  1.393  0.020  1.393
 6ET  C19  C18   single    1.502  0.020  1.502
 6ET  C18  C17   single    1.527  0.020  1.527
 6ET  C17  N16   single    1.447  0.020  1.447
 6ET  S15  C14   double    1.689  0.020  1.689
 6ET  N16  C14   single    1.344  0.020  1.344
 6ET  C14  N08   single    1.348  0.020  1.348
 6ET  N08  C09   single    1.451  0.020  1.451
 6ET  N08  C07   single    1.453  0.020  1.453
 6ET  C09  C10   single    1.512  0.020  1.512
 6ET  C07  C06   single    1.525  0.020  1.525
 6ET  C10  C11   aromatic  1.395  0.020  1.395
 6ET  C10  C04   aromatic  1.396  0.020  1.396
 6ET  C06  C05   single    1.528  0.020  1.528
 6ET  C05  C04   single    1.514  0.020  1.514
 6ET  C11  C12   aromatic  1.384  0.020  1.384
 6ET  C04  C03   aromatic  1.395  0.020  1.395
 6ET  C12  O13   single    1.350  0.020  1.350
 6ET  C12  C02   aromatic  1.398  0.020  1.398
 6ET  C03  C02   aromatic  1.384  0.020  1.384
 6ET  C02  O01   single    1.353  0.020  1.353
 6ET  C17  H172  single    0.970  0.020  1.090
 6ET  C17  H171  single    0.970  0.020  1.090
 6ET  C20  H201  single    0.930  0.020  1.080
 6ET  C21  H211  single    0.930  0.020  1.080
 6ET  C24  H241  single    0.930  0.020  1.080
 6ET  O01  H011  single    0.850  0.020  0.980
 6ET  C03  H031  single    0.930  0.020  1.080
 6ET  C05  H051  single    0.970  0.020  1.090
 6ET  C05  H052  single    0.970  0.020  1.090
 6ET  C06  H062  single    0.970  0.020  1.090
 6ET  C06  H061  single    0.970  0.020  1.090
 6ET  C07  H071  single    0.970  0.020  1.090
 6ET  C07  H072  single    0.970  0.020  1.090
 6ET  C09  H091  single    0.970  0.020  1.090
 6ET  C09  H092  single    0.970  0.020  1.090
 6ET  C11  H111  single    0.930  0.020  1.080
 6ET  O13  H131  single    0.850  0.020  0.980
 6ET  N16  H161  single    0.860  0.020  1.020
 6ET  C18  H181  single    0.970  0.020  1.090
 6ET  C18  H182  single    0.970  0.020  1.090
 6ET  C25  H251  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
 6ET  C11   C10  C09   118.16  3.000
 6ET  C11   C10  C04   119.84  3.000
 6ET  C09   C10  C04   122.00  3.000
 6ET  H171  C17  H172  106.90  3.000
 6ET  H171  C17  C18   110.02  3.000
 6ET  H172  C17  C18   110.04  3.000
 6ET  H171  C17  N16   110.94  3.000
 6ET  H172  C17  N16   109.13  3.000
 6ET  C18   C17  N16   109.77  3.000
 6ET  H201  C20  C19   119.84  3.000
 6ET  H201  C20  C21   118.92  3.000
 6ET  C19   C20  C21   121.24  3.000
 6ET  H211  C21  C22   120.60  3.000
 6ET  H211  C21  C20   120.34  3.000
 6ET  C22   C21  C20   119.06  3.000
 6ET  CL2   C22  C24   119.49  3.000
 6ET  C24   C22  C21   121.04  3.000
 6ET  CL2   C22  C21   119.48  3.000
 6ET  H241  C24  C25   120.34  3.000
 6ET  H241  C24  C22   120.66  3.000
 6ET  C25   C24  C22   118.99  3.000
 6ET  H011  O01  C02   110.83  3.000
 6ET  C12   C02  C03   119.57  3.000
 6ET  C03   C02  O01   123.99  3.000
 6ET  C12   C02  O01   116.44  3.000
 6ET  H031  C03  C04   119.06  3.000
 6ET  H031  C03  C02   118.66  3.000
 6ET  C04   C03  C02   122.28  3.000
 6ET  C05   C04  C03   117.70  3.000
 6ET  C03   C04  C10   117.90  3.000
 6ET  C05   C04  C10   124.39  3.000
 6ET  H052  C05  H051  105.20  3.000
 6ET  H052  C05  C06   109.30  3.000
 6ET  H051  C05  C06   108.54  3.000
 6ET  H052  C05  C04   109.30  3.000
 6ET  H051  C05  C04   107.68  3.000
 6ET  C06   C05  C04   116.23  3.000
 6ET  H061  C06  H062  105.74  3.000
 6ET  H061  C06  C07   107.33  3.000
 6ET  H062  C06  C07   111.43  3.000
 6ET  H061  C06  C05   109.29  3.000
 6ET  H062  C06  C05   109.93  3.000
 6ET  C07   C06  C05   112.83  3.000
 6ET  H072  C07  H071  107.39  3.000
 6ET  H072  C07  N08   107.77  3.000
 6ET  H071  C07  N08   110.04  3.000
 6ET  H072  C07  C06   109.91  3.000
 6ET  H071  C07  C06   110.77  3.000
 6ET  N08   C07  C06   110.86  3.000
 6ET  C14   N08  C09   121.66  3.000
 6ET  C09   N08  C07   115.16  3.000
 6ET  C14   N08  C07   122.91  3.000
 6ET  H092  C09  H091  105.14  3.000
 6ET  H092  C09  N08   107.21  3.000
 6ET  H091  C09  N08   109.54  3.000
 6ET  H092  C09  C10   110.70  3.000
 6ET  H091  C09  C10   110.54  3.000
 6ET  N08   C09  C10   113.34  3.000
 6ET  H111  C11  C12   118.49  3.000
 6ET  H111  C11  C10   119.66  3.000
 6ET  C12   C11  C10   121.85  3.000
 6ET  O13   C12  C11   119.33  3.000
 6ET  O13   C12  C02   122.11  3.000
 6ET  C11   C12  C02   118.56  3.000
 6ET  H131  O13  C12   110.49  3.000
 6ET  N16   C14  S15   120.50  3.000
 6ET  N16   C14  N08   116.46  3.000
 6ET  S15   C14  N08   123.01  3.000
 6ET  H161  N16  C14   118.41  3.000
 6ET  H161  N16  C17   115.44  3.000
 6ET  C14   N16  C17   124.01  3.000
 6ET  H182  C18  H181  107.30  3.000
 6ET  H182  C18  C19   110.00  3.000
 6ET  H181  C18  C19   109.78  3.000
 6ET  H182  C18  C17   109.48  3.000
 6ET  H181  C18  C17   109.79  3.000
 6ET  C19   C18  C17   110.44  3.000
 6ET  C25   C19  C18   120.54  3.000
 6ET  C18   C19  C20   121.06  3.000
 6ET  C25   C19  C20   118.36  3.000
 6ET  H251  C25  C19   119.73  3.000
 6ET  H251  C25  C24   118.96  3.000
 6ET  C19   C25  C24   121.31  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
 6ET  CONST_01  C02   C12  C11  C10     0.00   0.0  0
 6ET  CONST_02  C24   C22  C21  C20     0.00   0.0  0
 6ET  CONST_03  C24   C25  C19  C20     0.00   0.0  0
 6ET  CONST_04  C25   C24  C22  C21     0.00   0.0  0
 6ET  CONST_05  C25   C19  C20  C21     0.00   0.0  0
 6ET  CONST_06  C19   C20  C21  C22     0.00   0.0  0
 6ET  CONST_07  C19   C25  C24  C22     0.00   0.0  0
 6ET  CONST_08  C11   C12  C02  C03     0.00   0.0  0
 6ET  CONST_09  C12   C02  C03  C04     0.00   0.0  0
 6ET  CONST_10  O13   C12  C11  C10   180.00   0.0  0
 6ET  CONST_11  CL2   C22  C21  C20   180.00   0.0  0
 6ET  CONST_12  C18   C19  C20  C21   180.00   0.0  0
 6ET  CONST_13  C18   C19  C25  C24   180.00   0.0  0
 6ET  CONST_14  C11   C12  C02  O01   180.00   0.0  0
 6ET  CONST_15  C04   C03  C02  O01   180.00   0.0  0
 6ET  CONST_16  O13   C12  C02  C03   180.00   0.0  0
 6ET  CONST_17  C25   C24  C22  CL2   180.00   0.0  0
 6ET  CONST_18  H251  C25  C19  C20   180.00   0.0  0
 6ET  CONST_19  H241  C24  C22  C21   180.00   0.0  0
 6ET  CONST_20  H201  C20  C21  C22   180.00   0.0  0
 6ET  CONST_21  H211  C21  C22  C24   180.00   0.0  0
 6ET  CONST_22  H111  C11  C12  C02   180.00   0.0  0
 6ET  CONST_23  H031  C03  C02  C12   180.00   0.0  0
 6ET  CONST_24  N08   C14  N16  C17   180.00   0.0  0
 6ET  CONST_26  S15   C14  N16  C17     0.00   0.0  0
 6ET  Var_01    C20   C19  C18  C17    92.32  30.0  2
 6ET  Var_02    C19   C18  C17  N16   178.59  30.0  1
 6ET  Var_03    C18   C17  N16  C14  -173.89  30.0  2

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
 6ET  plan-1  C20   0.020
 6ET  plan-1  C21   0.020
 6ET  plan-1  C22   0.020
 6ET  plan-1  C24   0.020
 6ET  plan-1  C18   0.020
 6ET  plan-1  C19   0.020
 6ET  plan-1  C25   0.020
 6ET  plan-1  H201  0.020
 6ET  plan-1  H211  0.020
 6ET  plan-1  H241  0.020
 6ET  plan-1  H251  0.020
 6ET  plan-1  CL2   0.020
 6ET  plan-2  C10   0.020
 6ET  plan-2  O01   0.020
 6ET  plan-2  C02   0.020
 6ET  plan-2  C03   0.020
 6ET  plan-2  C04   0.020
 6ET  plan-2  C05   0.020
 6ET  plan-2  C09   0.020
 6ET  plan-2  C11   0.020
 6ET  plan-2  C12   0.020
 6ET  plan-2  O13   0.020
 6ET  plan-2  H031  0.020
 6ET  plan-2  H111  0.020
 6ET  plan-3  C17   0.020
 6ET  plan-3  C07   0.020
 6ET  plan-3  N08   0.020
 6ET  plan-3  C09   0.020
 6ET  plan-3  C14   0.020
 6ET  plan-3  S15   0.020
 6ET  plan-3  N16   0.020
 6ET  plan-3  H161  0.020

