# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 17:35:46 2020
#   Inital geometry file: a 96 line input string
#   Ligand name: 6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1noc2CN=C(c3ccc(Cl)cc3)c4ccccc4c12
#
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
 62V  62V  6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepine  ligand  35  22  .  2022-07-23  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_62V
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
 62V  CAQ   C   CR16  0  -0.289  -2.4200   1.1436   1.0072
 62V  CAR   C   CR16  0  -0.199  -3.7490   1.1167   0.6197
 62V  CAS   C   CR6   0  -0.049  -4.1285   0.2987  -0.4344
 62V  CLAV  CL  CL    0  -0.122  -5.7871   0.2628  -0.9291
 62V  CAT   C   CR16  0  -0.193  -3.2028  -0.4923  -1.0959
 62V  CAU   C   CR16  0  -0.287  -1.8792  -0.4680  -0.6849
 62V  CAP   C   CR6   0   0.032  -1.4703   0.3505   0.3661
 62V  CAG   C   C     0   0.187  -0.0407   0.4294   0.7705
 62V  NAH   N   N     0  -0.354   0.3756   1.5810   1.1172
 62V  CAI   C   CH2   0  -0.443   1.7516   1.7536   1.5401
 62V  CAJ   C   CR5   0   0.393   2.6352   1.4432   0.3908
 62V  OAL   O   O     0  -0.334   3.4121   2.3470  -0.1886
 62V  NAM   N   N     0  -0.174   4.0654   1.7658  -1.2428
 62V  CAN   C   CR5   0   0.233   3.6816   0.5218  -1.2871
 62V  CAO   C   CH3   0  -0.762   4.2038  -0.3958  -2.3330
 62V  CAK   C   CR5   0  -0.155   2.7405   0.2534  -0.2494
 62V  CAF   C   CR6   0   0.116   2.0215  -0.9415   0.1600
 62V  CAE   C   CR6   0  -0.034   0.7304  -0.8421   0.7151
 62V  CAD   C   CR16  0  -0.274   0.1010  -2.0036   1.1736
 62V  CAC   C   CR16  0  -0.249   0.7159  -3.2381   1.0850
 62V  CAB   C   CR16  0  -0.235   1.9721  -3.3380   0.4983
 62V  CAA   C   CR16  0  -0.330   2.6135  -2.2013   0.0429
 62V  H1    H   HCR6  0   0.266  -2.1203   1.7793   1.8294
 62V  H2    H   HCR6  0   0.283  -4.4788   1.7268   1.1338
 62V  H3    H   HCR6  0   0.284  -3.5039  -1.1197  -1.9234
 62V  H4    H   HCR6  0   0.270  -1.1634  -1.0877  -1.2089
 62V  H5    H   HCH2  0   0.287   1.8955   2.7763   1.8860
 62V  H6    H   HCH2  0   0.276   2.0055   1.0839   2.3715
 62V  H7    H   HCH3  0   0.265   4.8850  -1.1305  -1.9027
 62V  H8    H   HCH3  0   0.263   3.3898  -0.9423  -2.8081
 62V  H9    H   HCH3  0   0.271   4.7448   0.1575  -3.0976
 62V  H10   H   HCR6  0   0.267  -0.8867  -1.9358   1.6113
 62V  H11   H   HCR6  0   0.266   0.2150  -4.1204   1.4598
 62V  H12   H   HCR6  0   0.268   2.4566  -4.3010   0.4059
 62V  H13   H   HCR6  0   0.256   3.6039  -2.2881  -0.3837

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
 62V  CLAV  CAS  single    1.731  0.020  1.731
 62V  CAR   CAS  aromatic  1.387  0.020  1.387
 62V  CAR   CAQ  aromatic  1.385  0.020  1.385
 62V  CAS   CAT  aromatic  1.386  0.020  1.386
 62V  CAQ   CAP  aromatic  1.394  0.020  1.394
 62V  CAT   CAU  aromatic  1.386  0.020  1.386
 62V  CAP   CAU  aromatic  1.393  0.020  1.393
 62V  CAP   CAG  single    1.488  0.020  1.488
 62V  NAH   CAG  double    1.273  0.020  1.273
 62V  NAH   CAI  single    1.450  0.020  1.450
 62V  CAG   CAE  single    1.488  0.020  1.488
 62V  CAI   CAJ  single    1.483  0.020  1.483
 62V  CAE   CAD  aromatic  1.398  0.020  1.398
 62V  CAE   CAF  aromatic  1.409  0.020  1.409
 62V  CAD   CAC  aromatic  1.382  0.020  1.382
 62V  CAJ   OAL  aromatic  1.325  0.020  1.325
 62V  CAJ   CAK  aromatic  1.355  0.020  1.355
 62V  OAL   NAM  aromatic  1.370  0.020  1.370
 62V  CAF   CAK  aromatic  1.453  0.020  1.453
 62V  CAF   CAA  aromatic  1.397  0.020  1.397
 62V  CAC   CAB  aromatic  1.390  0.020  1.390
 62V  CAK   CAN  aromatic  1.426  0.020  1.426
 62V  NAM   CAN  aromatic  1.303  0.020  1.303
 62V  CAN   CAO  single    1.486  0.020  1.486
 62V  CAA   CAB  aromatic  1.382  0.020  1.382
 62V  CAQ   H1   single    0.930  0.020  1.080
 62V  CAR   H2   single    0.930  0.020  1.080
 62V  CAT   H3   single    0.930  0.020  1.080
 62V  CAU   H4   single    0.930  0.020  1.080
 62V  CAI   H5   single    0.970  0.020  1.090
 62V  CAI   H6   single    0.970  0.020  1.090
 62V  CAO   H7   single    0.970  0.020  1.090
 62V  CAO   H8   single    0.970  0.020  1.090
 62V  CAO   H9   single    0.970  0.020  1.090
 62V  CAD   H10  single    0.930  0.020  1.080
 62V  CAC   H11  single    0.930  0.020  1.080
 62V  CAB   H12  single    0.930  0.020  1.080
 62V  CAA   H13  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
 62V  H1    CAQ  CAP   119.70  3.000
 62V  H1    CAQ  CAR   119.35  3.000
 62V  CAP   CAQ  CAR   120.95  3.000
 62V  H2    CAR  CAS   120.63  3.000
 62V  H2    CAR  CAQ   120.25  3.000
 62V  CAS   CAR  CAQ   119.13  3.000
 62V  CAT   CAS  CLAV  119.46  3.000
 62V  CAT   CAS  CAR   121.11  3.000
 62V  CLAV  CAS  CAR   119.44  3.000
 62V  H3    CAT  CAU   120.20  3.000
 62V  H3    CAT  CAS   120.70  3.000
 62V  CAU   CAT  CAS   119.10  3.000
 62V  H4    CAU  CAP   120.50  3.000
 62V  H4    CAU  CAT   118.55  3.000
 62V  CAP   CAU  CAT   120.94  3.000
 62V  CAG   CAP  CAU   121.21  3.000
 62V  CAG   CAP  CAQ   119.97  3.000
 62V  CAU   CAP  CAQ   118.77  3.000
 62V  CAE   CAG  NAH   127.86  3.000
 62V  CAE   CAG  CAP   116.26  3.000
 62V  NAH   CAG  CAP   115.87  3.000
 62V  CAI   NAH  CAG   119.84  3.000
 62V  H6    CAI  H5    107.57  3.000
 62V  H6    CAI  CAJ   108.76  3.000
 62V  H5    CAI  CAJ   111.35  3.000
 62V  H6    CAI  NAH   111.59  3.000
 62V  H5    CAI  NAH   109.25  3.000
 62V  CAJ   CAI  NAH   108.33  3.000
 62V  CAK   CAJ  OAL   110.28  3.000
 62V  CAK   CAJ  CAI   126.61  3.000
 62V  OAL   CAJ  CAI   123.07  3.000
 62V  NAM   OAL  CAJ   109.08  3.000
 62V  CAN   NAM  OAL   106.91  3.000
 62V  CAK   CAN  CAO   128.88  3.000
 62V  CAO   CAN  NAM   120.67  3.000
 62V  CAK   CAN  NAM   110.45  3.000
 62V  H9    CAO  H8    108.67  3.000
 62V  H9    CAO  H7    108.03  3.000
 62V  H8    CAO  H7    107.51  3.000
 62V  H9    CAO  CAN   110.81  3.000
 62V  H8    CAO  CAN   110.74  3.000
 62V  H7    CAO  CAN   110.97  3.000
 62V  CAF   CAK  CAN   133.32  3.000
 62V  CAN   CAK  CAJ   103.28  3.000
 62V  CAF   CAK  CAJ   123.39  3.000
 62V  CAA   CAF  CAE   119.01  3.000
 62V  CAA   CAF  CAK   120.54  3.000
 62V  CAE   CAF  CAK   120.42  3.000
 62V  CAD   CAE  CAF   118.89  3.000
 62V  CAF   CAE  CAG   123.35  3.000
 62V  CAD   CAE  CAG   117.66  3.000
 62V  H10   CAD  CAC   119.20  3.000
 62V  H10   CAD  CAE   119.42  3.000
 62V  CAC   CAD  CAE   121.38  3.000
 62V  H11   CAC  CAB   120.41  3.000
 62V  H11   CAC  CAD   120.03  3.000
 62V  CAB   CAC  CAD   119.56  3.000
 62V  H12   CAB  CAA   119.73  3.000
 62V  H12   CAB  CAC   120.32  3.000
 62V  CAA   CAB  CAC   119.95  3.000
 62V  H13   CAA  CAB   119.26  3.000
 62V  H13   CAA  CAF   119.56  3.000
 62V  CAB   CAA  CAF   121.15  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
 62V  CONST_01  CAT   CAS  CAR  CAQ     0.00   0.0  0
 62V  CONST_02  CAT   CAU  CAP  CAQ     0.00   0.0  0
 62V  CONST_03  CAU   CAT  CAS  CAR     0.00   0.0  0
 62V  CONST_04  CAU   CAP  CAQ  CAR     0.00   0.0  0
 62V  CONST_05  CAP   CAQ  CAR  CAS     0.00   0.0  0
 62V  CONST_06  CAP   CAU  CAT  CAS     0.00   0.0  0
 62V  CONST_07  CAN   NAM  OAL  CAJ     0.00   0.0  0
 62V  CONST_08  CAK   CAN  NAM  OAL     0.00   0.0  0
 62V  CONST_09  CAC   CAB  CAA  CAF     0.00   0.0  0
 62V  CONST_10  CAB   CAC  CAD  CAE     0.00   0.0  0
 62V  CONST_11  CAA   CAB  CAC  CAD     0.00   0.0  0
 62V  CONST_12  CAG   CAP  CAQ  CAR   180.00   0.0  0
 62V  CONST_13  CAG   CAP  CAU  CAT   180.00   0.0  0
 62V  CONST_14  CLAV  CAS  CAR  CAQ   180.00   0.0  0
 62V  CONST_15  CAU   CAT  CAS  CLAV  180.00   0.0  0
 62V  CONST_16  CAO   CAN  NAM  OAL   180.00   0.0  0
 62V  CONST_17  H4    CAU  CAP  CAQ   180.00   0.0  0
 62V  CONST_18  H3    CAT  CAS  CAR   180.00   0.0  0
 62V  CONST_19  H1    CAQ  CAR  CAS   180.00   0.0  0
 62V  CONST_20  H2    CAR  CAS  CAT   180.00   0.0  0
 62V  CONST_21  H12   CAB  CAA  CAF   180.00   0.0  0
 62V  CONST_22  H11   CAC  CAD  CAE   180.00   0.0  0
 62V  CONST_23  H13   CAA  CAB  CAC   180.00   0.0  0
 62V  CONST_24  H10   CAD  CAC  CAB   180.00   0.0  0
 62V  Var_01    H7    CAO  CAN  NAM   109.15  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
 62V  plan-1  CAQ   0.020
 62V  plan-1  CAR   0.020
 62V  plan-1  CAS   0.020
 62V  plan-1  CLAV  0.020
 62V  plan-1  CAT   0.020
 62V  plan-1  CAU   0.020
 62V  plan-1  CAP   0.020
 62V  plan-1  CAG   0.020
 62V  plan-1  H1    0.020
 62V  plan-1  H2    0.020
 62V  plan-1  H3    0.020
 62V  plan-1  H4    0.020
 62V  plan-2  CAI   0.020
 62V  plan-2  CAJ   0.020
 62V  plan-2  OAL   0.020
 62V  plan-2  NAM   0.020
 62V  plan-2  CAN   0.020
 62V  plan-2  CAO   0.020
 62V  plan-2  CAK   0.020
 62V  plan-2  CAF   0.020
 62V  plan-3  CAG   0.020
 62V  plan-3  CAK   0.020
 62V  plan-3  CAF   0.020
 62V  plan-3  CAE   0.020
 62V  plan-3  CAD   0.020
 62V  plan-3  CAC   0.020
 62V  plan-3  CAB   0.020
 62V  plan-3  CAA   0.020
 62V  plan-3  H10   0.020
 62V  plan-3  H11   0.020
 62V  plan-3  H12   0.020
 62V  plan-3  H13   0.020

