# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 28 23:08:15 2022
#   Inital geometry file: a 82 line input string
#   Ligand name: 4-[(3-bromophenyl)methoxy]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1ccc(OCc2cccc(Br)c2)cc1
#
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
 0Q6  0Q6  "4-[(3-bromophenyl)methoxy]benzamide"  ligand  30  18  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0Q6
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
 0Q6  CAK  C   CR16  0  -0.258  57.6108  18.9220   6.6398
 0Q6  CAL  C   CR6   0  -0.093  58.6278  19.2871   5.7731
 0Q6  BR   BR  BR    0  -0.044  58.5758  18.6917   3.9808
 0Q6  CAN  C   CR16  0  -0.235  59.6886  20.0774   6.1945
 0Q6  CAO  C   CR16  0  -0.234  59.7197  20.5034   7.5136
 0Q6  CAP  C   CR16  0  -0.293  58.7063  20.1479   8.3930
 0Q6  CAJ  C   CR6   0   0.103  57.6496  19.3561   7.9625
 0Q6  CAI  C   CH2   0  -0.270  56.5392  18.9841   8.8991
 0Q6  OAH  O   O2    0  -0.460  55.4155  19.7876   8.5625
 0Q6  CAG  C   CR6   0   0.393  54.2759  19.6298   9.2555
 0Q6  CAF  C   CR16  0  -0.333  53.1939  20.4154   8.8469
 0Q6  CAE  C   CR16  0  -0.250  51.9826  20.3204   9.4980
 0Q6  CAD  C   CR6   0  -0.063  51.8129  19.4612  10.5859
 0Q6  CAB  C   C     0   0.481  50.4727  19.3951  11.2378
 0Q6  OAC  O   O     0  -0.476  49.4620  19.7441  10.6424
 0Q6  NAA  N   NH2   0  -0.815  50.4410  18.9250  12.4977
 0Q6  CAR  C   CR16  0  -0.265  52.8939  18.6801  10.9796
 0Q6  CAQ  C   CR16  0  -0.367  54.1165  18.7533  10.3266
 0Q6  H1   H   HCR6  0   0.278  56.7922  18.2982   6.3016
 0Q6  H2   H   HCR6  0   0.281  60.4814  20.3568   5.5136
 0Q6  H3   H   HCR6  0   0.271  60.5428  21.1174   7.8536
 0Q6  H4   H   HCR6  0   0.264  58.7408  20.4860   9.4213
 0Q6  H5   H   HCH2  0   0.249  56.2894  17.9228   8.7976
 0Q6  H6   H   HCH2  0   0.253  56.8441  19.1603   9.9355
 0Q6  H7   H   HCR6  0   0.266  53.3155  21.0961   8.0137
 0Q6  H8   H   HCR6  0   0.261  51.1552  20.9319   9.1631
 0Q6  H9   H   HNH2  0   0.401  49.5624  18.8952  12.9889
 0Q6  H10  H   HNH2  0   0.408  51.2707  18.8098  13.0529
 0Q6  H11  H   HCR6  0   0.261  52.8026  17.9733  11.7950
 0Q6  H12  H   HCR6  0   0.287  54.9234  18.1184  10.6654

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
 0Q6  BR   CAL  single    1.889  0.020  1.889
 0Q6  CAL  CAN  aromatic  1.388  0.020  1.388
 0Q6  CAL  CAK  aromatic  1.385  0.020  1.385
 0Q6  CAN  CAO  aromatic  1.386  0.020  1.386
 0Q6  CAK  CAJ  aromatic  1.393  0.020  1.393
 0Q6  CAO  CAP  aromatic  1.388  0.020  1.388
 0Q6  CAJ  CAP  aromatic  1.389  0.020  1.389
 0Q6  CAJ  CAI  single    1.500  0.020  1.500
 0Q6  OAH  CAI  single    1.422  0.020  1.422
 0Q6  OAH  CAG  single    1.343  0.020  1.343
 0Q6  CAF  CAG  aromatic  1.398  0.020  1.398
 0Q6  CAF  CAE  aromatic  1.378  0.020  1.378
 0Q6  CAG  CAQ  aromatic  1.393  0.020  1.393
 0Q6  CAE  CAD  aromatic  1.397  0.020  1.397
 0Q6  CAQ  CAR  aromatic  1.388  0.020  1.388
 0Q6  OAC  CAB  double    1.224  0.020  1.224
 0Q6  CAD  CAR  aromatic  1.391  0.020  1.391
 0Q6  CAD  CAB  single    1.492  0.020  1.492
 0Q6  CAB  NAA  single    1.345  0.020  1.345
 0Q6  CAK  H1   single    0.930  0.020  1.080
 0Q6  CAN  H2   single    0.930  0.020  1.080
 0Q6  CAO  H3   single    0.930  0.020  1.080
 0Q6  CAP  H4   single    0.930  0.020  1.080
 0Q6  CAI  H5   single    0.970  0.020  1.090
 0Q6  CAI  H6   single    0.970  0.020  1.090
 0Q6  CAF  H7   single    0.930  0.020  1.080
 0Q6  CAE  H8   single    0.930  0.020  1.080
 0Q6  NAA  H9   single    0.860  0.020  1.020
 0Q6  NAA  H10  single    0.860  0.020  1.020
 0Q6  CAR  H11  single    0.930  0.020  1.080
 0Q6  CAQ  H12  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
 0Q6  H1   CAK  CAJ  119.81  3.000
 0Q6  H1   CAK  CAL  120.75  3.000
 0Q6  CAJ  CAK  CAL  119.44  3.000
 0Q6  CAN  CAL  BR   119.23  3.000
 0Q6  CAN  CAL  CAK  121.41  3.000
 0Q6  BR   CAL  CAK  119.36  3.000
 0Q6  H2   CAN  CAO  120.20  3.000
 0Q6  H2   CAN  CAL  121.06  3.000
 0Q6  CAO  CAN  CAL  118.74  3.000
 0Q6  H3   CAO  CAP  120.11  3.000
 0Q6  H3   CAO  CAN  119.37  3.000
 0Q6  CAP  CAO  CAN  120.51  3.000
 0Q6  H4   CAP  CAJ  119.77  3.000
 0Q6  H4   CAP  CAO  119.89  3.000
 0Q6  CAJ  CAP  CAO  120.34  3.000
 0Q6  CAI  CAJ  CAP  120.75  3.000
 0Q6  CAI  CAJ  CAK  119.68  3.000
 0Q6  CAP  CAJ  CAK  119.56  3.000
 0Q6  H6   CAI  H5   107.90  3.000
 0Q6  H6   CAI  OAH  110.69  3.000
 0Q6  H5   CAI  OAH  110.21  3.000
 0Q6  H6   CAI  CAJ  110.19  3.000
 0Q6  H5   CAI  CAJ  110.58  3.000
 0Q6  OAH  CAI  CAJ  107.29  3.000
 0Q6  CAG  OAH  CAI  118.82  3.000
 0Q6  CAQ  CAG  CAF  119.32  3.000
 0Q6  CAQ  CAG  OAH  124.59  3.000
 0Q6  CAF  CAG  OAH  116.10  3.000
 0Q6  H7   CAF  CAE  120.36  3.000
 0Q6  H7   CAF  CAG  119.42  3.000
 0Q6  CAE  CAF  CAG  120.22  3.000
 0Q6  H8   CAE  CAD  119.73  3.000
 0Q6  H8   CAE  CAF  119.14  3.000
 0Q6  CAD  CAE  CAF  121.13  3.000
 0Q6  CAR  CAD  CAB  123.35  3.000
 0Q6  CAB  CAD  CAE  118.47  3.000
 0Q6  CAR  CAD  CAE  118.15  3.000
 0Q6  NAA  CAB  OAC  122.40  3.000
 0Q6  NAA  CAB  CAD  116.48  3.000
 0Q6  OAC  CAB  CAD  121.11  3.000
 0Q6  H10  NAA  H9   116.58  3.000
 0Q6  H10  NAA  CAB  122.56  3.000
 0Q6  H9   NAA  CAB  119.20  3.000
 0Q6  H11  CAR  CAQ  117.57  3.000
 0Q6  H11  CAR  CAD  120.95  3.000
 0Q6  CAQ  CAR  CAD  121.46  3.000
 0Q6  H12  CAQ  CAR  118.62  3.000
 0Q6  H12  CAQ  CAG  121.67  3.000
 0Q6  CAR  CAQ  CAG  119.71  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
 0Q6  CONST_01  CAO  CAN  CAL  CAK     0.00   0.0  0
 0Q6  CONST_02  CAO  CAP  CAJ  CAK     0.00   0.0  0
 0Q6  CONST_03  CAP  CAO  CAN  CAL     0.00   0.0  0
 0Q6  CONST_04  CAP  CAJ  CAK  CAL     0.00   0.0  0
 0Q6  CONST_05  CAJ  CAK  CAL  CAN     0.00   0.0  0
 0Q6  CONST_06  CAJ  CAP  CAO  CAN     0.00   0.0  0
 0Q6  CONST_07  CAD  CAE  CAF  CAG     0.00   0.0  0
 0Q6  CONST_08  CAD  CAR  CAQ  CAG     0.00   0.0  0
 0Q6  CONST_09  CAR  CAQ  CAG  CAF     0.00   0.0  0
 0Q6  CONST_10  CAR  CAD  CAE  CAF     0.00   0.0  0
 0Q6  CONST_11  CAQ  CAG  CAF  CAE     0.00   0.0  0
 0Q6  CONST_12  CAQ  CAR  CAD  CAE     0.00   0.0  0
 0Q6  CONST_13  CAI  CAJ  CAK  CAL   180.00   0.0  0
 0Q6  CONST_14  CAO  CAN  CAL  BR    180.00   0.0  0
 0Q6  CONST_15  CAJ  CAK  CAL  BR    180.00   0.0  0
 0Q6  CONST_16  CAI  CAJ  CAP  CAO   180.00   0.0  0
 0Q6  CONST_17  CAE  CAF  CAG  OAH   180.00   0.0  0
 0Q6  CONST_18  CAR  CAQ  CAG  OAH   180.00   0.0  0
 0Q6  CONST_19  CAB  CAD  CAE  CAF   180.00   0.0  0
 0Q6  CONST_20  CAQ  CAR  CAD  CAB   180.00   0.0  0
 0Q6  CONST_21  H2   CAN  CAL  CAK   180.00   0.0  0
 0Q6  CONST_22  H4   CAP  CAJ  CAK   180.00   0.0  0
 0Q6  CONST_23  H3   CAO  CAN  CAL   180.00   0.0  0
 0Q6  CONST_24  H1   CAK  CAL  CAN   180.00   0.0  0
 0Q6  CONST_25  H4   CAP  CAO  CAN   180.00   0.0  0
 0Q6  CONST_26  H2   CAN  CAO  CAP   180.00   0.0  0
 0Q6  CONST_27  H1   CAK  CAJ  CAP   180.00   0.0  0
 0Q6  CONST_28  H3   CAO  CAP  CAJ   180.00   0.0  0
 0Q6  CONST_29  H8   CAE  CAF  CAG   180.00   0.0  0
 0Q6  CONST_30  H11  CAR  CAQ  CAG   180.00   0.0  0
 0Q6  CONST_31  H12  CAQ  CAG  CAF   180.00   0.0  0
 0Q6  CONST_32  H11  CAR  CAD  CAE   180.00   0.0  0
 0Q6  CONST_33  H7   CAF  CAE  CAD   180.00   0.0  0
 0Q6  CONST_34  H12  CAQ  CAR  CAD   180.00   0.0  0
 0Q6  CONST_35  H8   CAE  CAD  CAR   180.00   0.0  0
 0Q6  CONST_36  H7   CAF  CAG  CAQ   180.00   0.0  0
 0Q6  CONST_37  H9   NAA  CAB  CAD   180.00   0.0  0
 0Q6  CONST_38  H10  NAA  CAB  CAD     0.00   0.0  0
 0Q6  CONST_39  H9   NAA  CAB  OAC     0.00   0.0  0
 0Q6  CONST_40  H10  NAA  CAB  OAC   180.00   0.0  0
 0Q6  Var_01    OAH  CAI  CAJ  CAK   -74.77  30.0  2
 0Q6  Var_02    OAH  CAI  CAJ  CAP   104.15  30.0  2
 0Q6  Var_03    CAG  OAH  CAI  CAJ   179.23  30.0  1
 0Q6  Var_04    CAF  CAG  OAH  CAI  -177.86  30.0  2
 0Q6  Var_05    CAQ  CAG  OAH  CAI     2.15  30.0  2
 0Q6  Var_06    OAC  CAB  CAD  CAE    21.46  30.0  2
 0Q6  Var_07    NAA  CAB  CAD  CAE  -159.07  30.0  2
 0Q6  Var_08    CAR  CAD  CAB  OAC  -156.50  30.0  2
 0Q6  Var_09    CAR  CAD  CAB  NAA    22.98  30.0  2
 0Q6  Var_10    H5   CAI  CAJ  CAK    45.45  30.0  2
 0Q6  Var_11    H6   CAI  CAJ  CAK   164.65  30.0  2
 0Q6  Var_12    H5   CAI  CAJ  CAP  -135.63  30.0  2
 0Q6  Var_13    H6   CAI  CAJ  CAP   -16.43  30.0  2
 0Q6  Var_14    H5   CAI  OAH  CAG    58.78  30.0  3
 0Q6  Var_15    H6   CAI  OAH  CAG   -60.50  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
 0Q6  plan-1  CAK  0.020
 0Q6  plan-1  CAL  0.020
 0Q6  plan-1  BR   0.020
 0Q6  plan-1  CAN  0.020
 0Q6  plan-1  CAO  0.020
 0Q6  plan-1  CAP  0.020
 0Q6  plan-1  CAJ  0.020
 0Q6  plan-1  CAI  0.020
 0Q6  plan-1  H1   0.020
 0Q6  plan-1  H2   0.020
 0Q6  plan-1  H3   0.020
 0Q6  plan-1  H4   0.020
 0Q6  plan-2  OAH  0.020
 0Q6  plan-2  CAG  0.020
 0Q6  plan-2  CAF  0.020
 0Q6  plan-2  CAE  0.020
 0Q6  plan-2  CAD  0.020
 0Q6  plan-2  CAB  0.020
 0Q6  plan-2  CAR  0.020
 0Q6  plan-2  CAQ  0.020
 0Q6  plan-2  H7   0.020
 0Q6  plan-2  H8   0.020
 0Q6  plan-2  H11  0.020
 0Q6  plan-2  H12  0.020
 0Q6  plan-3  CAD  0.020
 0Q6  plan-3  CAB  0.020
 0Q6  plan-3  OAC  0.020
 0Q6  plan-3  NAA  0.020
 0Q6  plan-3  H9   0.020
 0Q6  plan-3  H10  0.020

