# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 10:26:18 2020
#   Inital geometry file: a 133 line input string
#   Ligand name: (5S,7S)-7-{[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl}-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc2[C@@H](O)C[C@H](CCc12)CN3CC[C@@H](CC3)c4c(Cl)cccc4Cl
#
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
 DGW  DGW  (5S,7S)-7-{[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl}-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol  ligand  57  28  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_DGW
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
 DGW  CLAC  CL  CL    0  -0.119   3.0236   2.6348   0.0767
 DGW  CAT   C   CR6   0  -0.168   4.4505   1.6417   0.1292
 DGW  CAH   C   CR16  0  -0.175   5.6437   2.3276   0.3008
 DGW  CAE   C   CR16  0  -0.299   6.8352   1.6276   0.3461
 DGW  CAI   C   CR16  0  -0.174   6.8239   0.2517   0.2147
 DGW  CAU   C   CR6   0  -0.177   5.6152  -0.4061   0.0442
 DGW  CLAD  CL  CL    0  -0.126   5.7166  -2.1361  -0.1191
 DGW  CAX   C   CR6   0   0.375   4.3761   0.2491  -0.0030
 DGW  CBA   C   CH1   0  -0.351   3.0901  -0.5235  -0.1926
 DGW  CAM   C   CH2   0  -0.407   2.1077  -0.4245   0.9774
 DGW  CAO   C   CH2   0  -0.288   0.8961  -1.3042   0.7096
 DGW  CAN   C   CH2   0  -0.409   2.3815  -0.2348  -1.5190
 DGW  CAP   C   CH2   0  -0.278   1.1601  -1.1318  -1.6571
 DGW  NBB   N   NT    0  -0.413   0.2518  -0.9522  -0.5413
 DGW  CAR   C   CH2   0  -0.236  -1.0056  -1.6456  -0.7333
 DGW  CAZ   C   CH1   0  -0.281  -2.1392  -1.1284   0.1570
 DGW  CAQ   C   CH2   0  -0.435  -3.3845  -1.9794  -0.0881
 DGW  CAY   C   CH1   0   0.028  -4.5607  -1.6542   0.8363
 DGW  OAB   O   OH1   0  -0.666  -5.3400  -2.8232   0.9512
 DGW  CAV   C   CR6   0   0.023  -5.3623  -0.4716   0.3270
 DGW  CAJ   C   CR16  0  -0.339  -6.6347  -0.6620  -0.2016
 DGW  CAF   C   CR16  0  -0.243  -7.3622   0.4145  -0.6849
 DGW  CAG   C   CR16  0  -0.314  -6.8151   1.6857  -0.6473
 DGW  CAS   C   CR6   0   0.056  -5.5376   1.9011  -0.1340
 DGW  CAA   C   CH3   0  -0.751  -4.9805   3.2991  -0.1385
 DGW  CAW   C   CR6   0   0.073  -4.8040   0.8129   0.3608
 DGW  CAK   C   CH2   0  -0.556  -3.4008   1.0012   0.8727
 DGW  CAL   C   CH2   0  -0.399  -2.3350   0.3724  -0.0331
 DGW  H1    H   HCR6  0   0.285   5.6380   3.4044   0.3976
 DGW  H2    H   HCR6  0   0.278   7.7699   2.1539   0.4818
 DGW  H3    H   HCR6  0   0.284   7.7470  -0.3100   0.2437
 DGW  H4    H   HCH1  0   0.244   3.3668  -1.5786  -0.2389
 DGW  H5    H   HCH2  0   0.235   2.5918  -0.7551   1.8993
 DGW  H6    H   HCH2  0   0.228   1.7693   0.5984   1.1360
 DGW  H7    H   HCH2  0   0.187   1.2005  -2.3676   0.7139
 DGW  H8    H   HCH2  0   0.242   0.1894  -1.1833   1.5325
 DGW  H9    H   HCH2  0   0.226   2.0652   0.8058  -1.5837
 DGW  H10   H   HCH2  0   0.236   3.0632  -0.4204  -2.3523
 DGW  H11   H   HCH2  0   0.236   0.6353  -0.8835  -2.5824
 DGW  H12   H   HCH2  0   0.183   1.4899  -2.1830  -1.7528
 DGW  H14   H   HCH2  0   0.221  -1.3066  -1.5123  -1.7776
 DGW  H15   H   HCH2  0   0.196  -0.8945  -2.7344  -0.5811
 DGW  H16   H   HCH1  0   0.222  -1.8609  -1.2882   1.2064
 DGW  H17   H   HCH2  0   0.225  -3.7036  -1.9030  -1.1331
 DGW  H18   H   HCH2  0   0.238  -3.1110  -3.0251   0.0844
 DGW  H19   H   HCH1  0   0.213  -4.1510  -1.3909   1.8237
 DGW  H20   H   HOH1  0   0.451  -6.0438  -2.6589   1.5878
 DGW  H21   H   HCR6  0   0.241  -7.0656  -1.6535  -0.2468
 DGW  H22   H   HCR6  0   0.246  -8.3521   0.2592  -1.0951
 DGW  H23   H   HCR6  0   0.241  -7.3826   2.5269  -1.0282
 DGW  H24   H   HCH3  0   0.244  -4.7573   3.6585   0.8677
 DGW  H25   H   HCH3  0   0.244  -4.0558   3.3668  -0.7140
 DGW  H26   H   HCH3  0   0.250  -5.6924   3.9947  -0.5810
 DGW  H27   H   HCH2  0   0.259  -3.1829   2.0623   0.9780
 DGW  H28   H   HCH2  0   0.242  -3.3031   0.5871   1.8827
 DGW  H29   H   HCH2  0   0.241  -1.3759   0.8536   0.1663
 DGW  H30   H   HCH2  0   0.213  -2.5736   0.5873  -1.0809

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
 DGW  CAA   CAS  single    1.505  0.020  1.505
 DGW  CAG   CAS  aromatic  1.394  0.020  1.394
 DGW  CAG   CAF  aromatic  1.384  0.020  1.384
 DGW  CAS   CAW  aromatic  1.403  0.020  1.403
 DGW  CAF   CAJ  aromatic  1.386  0.020  1.386
 DGW  CAW   CAK  single    1.506  0.020  1.506
 DGW  CAW   CAV  aromatic  1.401  0.020  1.401
 DGW  CAJ   CAV  aromatic  1.391  0.020  1.391
 DGW  CAK   CAL  single    1.534  0.020  1.534
 DGW  CAV   CAY  single    1.517  0.020  1.517
 DGW  CAL   CAZ  single    1.525  0.020  1.525
 DGW  CAY   OAB  single    1.410  0.020  1.410
 DGW  CAY   CAQ  single    1.531  0.020  1.531
 DGW  CAQ   CAZ  single    1.528  0.020  1.528
 DGW  CAZ   CAR  single    1.531  0.020  1.531
 DGW  CAR   NBB  single    1.449  0.020  1.449
 DGW  NBB   CAO  single    1.450  0.020  1.450
 DGW  NBB   CAP  single    1.450  0.020  1.450
 DGW  CAO   CAM  single    1.521  0.020  1.521
 DGW  CAP   CAN  single    1.522  0.020  1.522
 DGW  CAM   CBA  single    1.531  0.020  1.531
 DGW  CAN   CBA  single    1.531  0.020  1.531
 DGW  CBA   CAX  single    1.512  0.020  1.512
 DGW  CLAD  CAU  single    1.741  0.020  1.741
 DGW  CAX   CAU  aromatic  1.403  0.020  1.403
 DGW  CAX   CAT  aromatic  1.401  0.020  1.401
 DGW  CAU   CAI  aromatic  1.387  0.020  1.387
 DGW  CLAC  CAT  single    1.739  0.020  1.739
 DGW  CAT   CAH  aromatic  1.387  0.020  1.387
 DGW  CAI   CAE  aromatic  1.382  0.020  1.382
 DGW  CAH   CAE  aromatic  1.383  0.020  1.383
 DGW  CAH   H1   single    0.930  0.020  1.080
 DGW  CAE   H2   single    0.930  0.020  1.080
 DGW  CAI   H3   single    0.930  0.020  1.080
 DGW  CBA   H4   single    0.970  0.020  1.090
 DGW  CAM   H5   single    0.970  0.020  1.090
 DGW  CAM   H6   single    0.970  0.020  1.090
 DGW  CAO   H7   single    0.970  0.020  1.090
 DGW  CAO   H8   single    0.970  0.020  1.090
 DGW  CAN   H9   single    0.970  0.020  1.090
 DGW  CAN   H10  single    0.970  0.020  1.090
 DGW  CAP   H11  single    0.970  0.020  1.090
 DGW  CAP   H12  single    0.970  0.020  1.090
 DGW  CAR   H14  single    0.970  0.020  1.090
 DGW  CAR   H15  single    0.970  0.020  1.090
 DGW  CAZ   H16  single    0.970  0.020  1.090
 DGW  CAQ   H17  single    0.970  0.020  1.090
 DGW  CAQ   H18  single    0.970  0.020  1.090
 DGW  CAY   H19  single    0.970  0.020  1.090
 DGW  OAB   H20  single    0.850  0.020  0.980
 DGW  CAJ   H21  single    0.930  0.020  1.080
 DGW  CAF   H22  single    0.930  0.020  1.080
 DGW  CAG   H23  single    0.930  0.020  1.080
 DGW  CAA   H24  single    0.970  0.020  1.090
 DGW  CAA   H25  single    0.970  0.020  1.090
 DGW  CAA   H26  single    0.970  0.020  1.090
 DGW  CAK   H27  single    0.970  0.020  1.090
 DGW  CAK   H28  single    0.970  0.020  1.090
 DGW  CAL   H29  single    0.970  0.020  1.090
 DGW  CAL   H30  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
 DGW  CAX   CAT  CAH   123.30  3.000
 DGW  CAH   CAT  CLAC  115.29  3.000
 DGW  CAX   CAT  CLAC  121.41  3.000
 DGW  H1    CAH  CAE   120.39  3.000
 DGW  H1    CAH  CAT   119.94  3.000
 DGW  CAE   CAH  CAT   119.67  3.000
 DGW  H2    CAE  CAI   120.24  3.000
 DGW  H2    CAE  CAH   120.18  3.000
 DGW  CAI   CAE  CAH   119.59  3.000
 DGW  H3    CAI  CAU   120.08  3.000
 DGW  H3    CAI  CAE   120.51  3.000
 DGW  CAU   CAI  CAE   119.41  3.000
 DGW  CAX   CAU  CLAD  120.84  3.000
 DGW  CAX   CAU  CAI   123.55  3.000
 DGW  CLAD  CAU  CAI   115.61  3.000
 DGW  CBA   CAX  CAU   121.12  3.000
 DGW  CAU   CAX  CAT   114.47  3.000
 DGW  CBA   CAX  CAT   124.40  3.000
 DGW  H4    CBA  CAN   105.23  3.000
 DGW  H4    CBA  CAM   104.92  3.000
 DGW  CAN   CBA  CAM   110.66  3.000
 DGW  H4    CBA  CAX   106.47  3.000
 DGW  CAN   CBA  CAX   113.95  3.000
 DGW  CAM   CBA  CAX   114.64  3.000
 DGW  H6    CAM  H5    107.40  3.000
 DGW  H6    CAM  CAO   108.74  3.000
 DGW  H5    CAM  CAO   109.06  3.000
 DGW  H6    CAM  CBA   111.80  3.000
 DGW  H5    CAM  CBA   109.94  3.000
 DGW  CAO   CAM  CBA   109.83  3.000
 DGW  H8    CAO  H7    106.36  3.000
 DGW  H8    CAO  NBB   109.62  3.000
 DGW  H7    CAO  NBB   111.04  3.000
 DGW  H8    CAO  CAM   108.60  3.000
 DGW  H7    CAO  CAM   109.64  3.000
 DGW  NBB   CAO  CAM   111.43  3.000
 DGW  H10   CAN  H9    107.34  3.000
 DGW  H10   CAN  CAP   109.36  3.000
 DGW  H9    CAN  CAP   108.94  3.000
 DGW  H10   CAN  CBA   109.87  3.000
 DGW  H9    CAN  CBA   111.46  3.000
 DGW  CAP   CAN  CBA   109.82  3.000
 DGW  H12   CAP  H11   106.62  3.000
 DGW  H12   CAP  NBB   111.79  3.000
 DGW  H11   CAP  NBB   108.83  3.000
 DGW  H12   CAP  CAN   109.20  3.000
 DGW  H11   CAP  CAN   109.18  3.000
 DGW  NBB   CAP  CAN   111.10  3.000
 DGW  CAR   NBB  CAP   112.49  3.000
 DGW  CAP   NBB  CAO   110.81  3.000
 DGW  CAR   NBB  CAO   112.56  3.000
 DGW  H15   CAR  H14   106.20  3.000
 DGW  H15   CAR  CAZ   109.10  3.000
 DGW  H14   CAR  CAZ   108.05  3.000
 DGW  H15   CAR  NBB   111.48  3.000
 DGW  H14   CAR  NBB   107.86  3.000
 DGW  CAZ   CAR  NBB   113.82  3.000
 DGW  H16   CAZ  CAL   107.16  3.000
 DGW  H16   CAZ  CAQ   106.20  3.000
 DGW  CAL   CAZ  CAQ   115.05  3.000
 DGW  H16   CAZ  CAR   108.60  3.000
 DGW  CAQ   CAZ  CAR   108.78  3.000
 DGW  CAL   CAZ  CAR   110.78  3.000
 DGW  H18   CAQ  H17   106.85  3.000
 DGW  H18   CAQ  CAY   107.45  3.000
 DGW  H17   CAQ  CAY   109.71  3.000
 DGW  H18   CAQ  CAZ   107.65  3.000
 DGW  H17   CAQ  CAZ   110.59  3.000
 DGW  CAY   CAQ  CAZ   114.26  3.000
 DGW  H19   CAY  CAV   108.14  3.000
 DGW  H19   CAY  OAB   109.32  3.000
 DGW  CAV   CAY  OAB   112.44  3.000
 DGW  H19   CAY  CAQ   107.84  3.000
 DGW  OAB   CAY  CAQ   107.33  3.000
 DGW  CAV   CAY  CAQ   111.65  3.000
 DGW  H20   OAB  CAY   108.45  3.000
 DGW  CAW   CAV  CAJ   119.95  3.000
 DGW  CAJ   CAV  CAY   120.29  3.000
 DGW  CAW   CAV  CAY   119.74  3.000
 DGW  H21   CAJ  CAF   119.21  3.000
 DGW  H21   CAJ  CAV   120.37  3.000
 DGW  CAF   CAJ  CAV   120.42  3.000
 DGW  H22   CAF  CAG   120.22  3.000
 DGW  H22   CAF  CAJ   120.03  3.000
 DGW  CAG   CAF  CAJ   119.75  3.000
 DGW  H23   CAG  CAS   119.30  3.000
 DGW  H23   CAG  CAF   119.75  3.000
 DGW  CAS   CAG  CAF   120.95  3.000
 DGW  CAW   CAS  CAA   121.88  3.000
 DGW  CAW   CAS  CAG   119.30  3.000
 DGW  CAA   CAS  CAG   118.81  3.000
 DGW  H26   CAA  H25   107.45  3.000
 DGW  H26   CAA  H24   107.33  3.000
 DGW  H25   CAA  H24   107.01  3.000
 DGW  H26   CAA  CAS   110.64  3.000
 DGW  H25   CAA  CAS   111.89  3.000
 DGW  H24   CAA  CAS   112.26  3.000
 DGW  CAK   CAW  CAS   120.69  3.000
 DGW  CAK   CAW  CAV   119.62  3.000
 DGW  CAS   CAW  CAV   119.63  3.000
 DGW  H28   CAK  H27   105.15  3.000
 DGW  H28   CAK  CAL   109.12  3.000
 DGW  H27   CAK  CAL   108.53  3.000
 DGW  H28   CAK  CAW   110.43  3.000
 DGW  H27   CAK  CAW   109.96  3.000
 DGW  CAL   CAK  CAW   113.31  3.000
 DGW  H30   CAL  H29   106.23  3.000
 DGW  H30   CAL  CAK   109.45  3.000
 DGW  H29   CAL  CAK   108.79  3.000
 DGW  H30   CAL  CAZ   109.88  3.000
 DGW  H29   CAL  CAZ   107.36  3.000
 DGW  CAK   CAL  CAZ   114.77  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
 DGW  CONST_01  CAI   CAU  CAX  CAT     0.00   0.0  0
 DGW  CONST_02  CAI   CAE  CAH  CAT     0.00   0.0  0
 DGW  CONST_03  CAU   CAX  CAT  CAH     0.00   0.0  0
 DGW  CONST_04  CAU   CAI  CAE  CAH     0.00   0.0  0
 DGW  CONST_05  CAX   CAU  CAI  CAE     0.00   0.0  0
 DGW  CONST_06  CAX   CAT  CAH  CAE     0.00   0.0  0
 DGW  CONST_07  CAG   CAS  CAW  CAV     0.00   0.0  0
 DGW  CONST_08  CAG   CAF  CAJ  CAV     0.00   0.0  0
 DGW  CONST_09  CAS   CAG  CAF  CAJ     0.00   0.0  0
 DGW  CONST_10  CAS   CAW  CAV  CAJ     0.00   0.0  0
 DGW  CONST_11  CAW   CAS  CAG  CAF     0.00   0.0  0
 DGW  CONST_12  CAW   CAV  CAJ  CAF     0.00   0.0  0
 DGW  CONST_13  CBA   CAX  CAT  CAH   180.00   0.0  0
 DGW  CONST_14  CBA   CAX  CAU  CAI   180.00   0.0  0
 DGW  CONST_15  CBA   CAX  CAT  CLAC    0.00   0.0  0
 DGW  CONST_16  CAU   CAX  CAT  CLAC  180.00   0.0  0
 DGW  CONST_17  CAE   CAH  CAT  CLAC  180.00   0.0  0
 DGW  CONST_18  CLAD  CAU  CAX  CAT   180.00   0.0  0
 DGW  CONST_19  CLAD  CAU  CAI  CAE   180.00   0.0  0
 DGW  CONST_20  CBA   CAX  CAU  CLAD    0.00   0.0  0
 DGW  CONST_21  CAA   CAS  CAW  CAV   180.00   0.0  0
 DGW  CONST_22  CAA   CAS  CAG  CAF   180.00   0.0  0
 DGW  CONST_23  CAK   CAW  CAS  CAA     0.00   0.0  0
 DGW  CONST_24  H2    CAE  CAH  CAT   180.00   0.0  0
 DGW  CONST_25  H3    CAI  CAE  CAH   180.00   0.0  0
 DGW  CONST_26  H1    CAH  CAE  CAI   180.00   0.0  0
 DGW  CONST_27  H21   CAJ  CAV  CAY     0.00   0.0  0
 DGW  CONST_28  H22   CAF  CAJ  CAV   180.00   0.0  0
 DGW  CONST_29  H23   CAG  CAF  CAJ   180.00   0.0  0
 DGW  Var_01    NBB   CAO  CAM  CBA   -56.58  30.0  1
 DGW  Var_02    NBB   CAP  CAN  CBA    57.21  30.0  1
 DGW  Var_03    CAP   NBB  CAO  CAM    61.01  30.0  1
 DGW  Var_04    CAN   CAP  NBB  CAO   -61.23  30.0  1
 DGW  Var_05    CAW   CAK  CAL  CAZ   -81.25  30.0  1
 DGW  Var_06    CAL   CAK  CAW  CAV    67.24  30.0  1
 DGW  Var_07    CAZ   CAR  NBB  CAO    73.11  30.0  3
 DGW  Var_08    H24   CAA  CAS  CAG   119.18  30.0  2

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
 DGW  chir_01  CBA  CAM  CAN  CAX  negativ
 DGW  chir_02  CAZ  CAL  CAQ  CAR  negativ
 DGW  chir_03  CAY  OAB  CAV  CAQ  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
 DGW  plan-1  CLAC  0.020
 DGW  plan-1  CAT   0.020
 DGW  plan-1  CAH   0.020
 DGW  plan-1  CAE   0.020
 DGW  plan-1  CAI   0.020
 DGW  plan-1  CAU   0.020
 DGW  plan-1  CLAD  0.020
 DGW  plan-1  CAX   0.020
 DGW  plan-1  CBA   0.020
 DGW  plan-1  H1    0.020
 DGW  plan-1  H2    0.020
 DGW  plan-1  H3    0.020
 DGW  plan-2  CAY   0.020
 DGW  plan-2  CAV   0.020
 DGW  plan-2  CAJ   0.020
 DGW  plan-2  CAF   0.020
 DGW  plan-2  CAG   0.020
 DGW  plan-2  CAS   0.020
 DGW  plan-2  CAA   0.020
 DGW  plan-2  CAW   0.020
 DGW  plan-2  CAK   0.020
 DGW  plan-2  H21   0.020
 DGW  plan-2  H22   0.020
 DGW  plan-2  H23   0.020

