# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 11:41:30 2020
#   Inital geometry file: a 126 line input string
#   Ligand name: 7-bromo-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c3cc(Br)ccc13
#
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
 BFZ  BFZ  7-bromo-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one  ligand  50  27  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BFZ
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
 BFZ  CAT   C   CH3   0  -0.667   6.6306   1.2611   0.4914
 BFZ  CAS   C   CH2   0  -0.285   6.2554  -0.1548   0.0864
 BFZ  NAR   N   NT    0  -0.416   4.9340  -0.2441  -0.5187
 BFZ  CAW   C   CH2   0  -0.287   4.7780  -1.4471  -1.3253
 BFZ  CAX   C   CH3   0  -0.663   5.4734  -1.3554  -2.6736
 BFZ  CAQ   C   CH2   0  -0.300   3.8639  -0.1020   0.4488
 BFZ  CAP   C   CH2   0  -0.351   2.6581   0.5708  -0.2049
 BFZ  NAO   N   NT    0  -0.555   1.4856   0.6866   0.6649
 BFZ  C     C   C     0   0.510   1.4931   1.6653   1.6211
 BFZ  O     O   O     0  -0.452   2.4344   2.4197   1.7599
 BFZ  CA    C   CH2   0  -0.478   0.2305   1.7771   2.4526
 BFZ  N     N   N     0  -0.338  -0.8214   2.3050   1.6129
 BFZ  CAN   C   CR6   0   0.315   0.4434  -0.2470   0.5269
 BFZ  CAV   C   CR16  0  -0.282   0.7587  -1.5883   0.3025
 BFZ  CAZ   C   CR16  0  -0.225  -0.2247  -2.5369   0.1039
 BFZ  CAY   C   CR6   0  -0.111  -1.5579  -2.1494   0.1301
 BFZ  BR    BR  BR    0  -0.029  -2.9116  -3.4364  -0.1179
 BFZ  CAU   C   CR16  0  -0.268  -1.8968  -0.8275   0.3309
 BFZ  CAM   C   CR6   0   0.020  -0.9049   0.1341   0.5276
 BFZ  CAF   C   C     0   0.243  -1.3218   1.5342   0.7356
 BFZ  CAE   C   CR6   0  -0.196  -2.4413   2.0558  -0.0816
 BFZ  CAL   C   CR16  0  -0.264  -3.4695   2.7880   0.5105
 BFZ  CAK   C   CR16  0  -0.258  -4.5178   3.2851  -0.2465
 BFZ  CAJ   C   CR16  0  -0.238  -4.5454   3.0663  -1.6182
 BFZ  CAC   C   CR16  0  -0.400  -3.5264   2.3542  -2.2345
 BFZ  CAD   C   CR6   0   0.546  -2.4966   1.8650  -1.4562
 BFZ  FAA   F   F     0  -0.299  -1.4982   1.2018  -2.0569
 BFZ  HAT1  H   HCH3  0   0.228   7.6507   1.2841   0.8757
 BFZ  HAT2  H   HCH3  0   0.222   6.5741   1.9329  -0.3653
 BFZ  HAT3  H   HCH3  0   0.223   5.9829   1.6593   1.2735
 BFZ  HAS1  H   HCH2  0   0.230   6.9866  -0.5009  -0.6457
 BFZ  HAS2  H   HCH2  0   0.198   6.3483  -0.8325   0.9501
 BFZ  HAW1  H   HCH2  0   0.202   5.1272  -2.3400  -0.7818
 BFZ  HAW2  H   HCH2  0   0.223   3.7130  -1.6075  -1.5080
 BFZ  HAQ1  H   HCH2  0   0.219   3.5821  -1.0667   0.8998
 BFZ  HAQ2  H   HCH2  0   0.254   4.1969   0.5248   1.2748
 BFZ  HAX1  H   HCH3  0   0.222   5.0925  -0.5090  -3.2456
 BFZ  HAX2  H   HCH3  0   0.224   6.5533  -1.2388  -2.5778
 BFZ  HAX3  H   HCH3  0   0.227   5.2959  -2.2629  -3.2513
 BFZ  HAP1  H   HCH2  0   0.276   2.9471   1.5702  -0.5288
 BFZ  HAP2  H   HCH2  0   0.262   2.3438   0.0319  -1.0981
 BFZ  HA1C  H   HCH2  0   0.277  -0.0281   0.8038   2.8874
 BFZ  HA2C  H   HCH2  0   0.285   0.4206   2.4716   3.2676
 BFZ  HAV   H   HCR6  0   0.284   1.7900  -1.9130   0.2960
 BFZ  HAZ   H   HCR6  0   0.291   0.0574  -3.5681  -0.0587
 BFZ  HAU   H   HCR6  0   0.287  -2.9351  -0.5212   0.3406
 BFZ  HAL   H   HCR6  0   0.271  -3.4443   2.9493   1.5801
 BFZ  HAK   H   HCR6  0   0.267  -5.3140   3.8379   0.2326
 BFZ  HAJ   H   HCR6  0   0.275  -5.3606   3.4524  -2.2152
 BFZ  HAC   H   HCR6  0   0.285  -3.5250   2.1871  -3.3036

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
 BFZ  CAT  CAS   single    1.520  0.020  1.520
 BFZ  CAS  NAR   single    1.456  0.020  1.456
 BFZ  NAR  CAW   single    1.457  0.020  1.457
 BFZ  NAR  CAQ   single    1.450  0.020  1.450
 BFZ  CAW  CAX   single    1.520  0.020  1.520
 BFZ  CAQ  CAP   single    1.528  0.020  1.528
 BFZ  CAP  NAO   single    1.464  0.020  1.464
 BFZ  NAO  C     single    1.368  0.020  1.368
 BFZ  NAO  CAN   single    1.406  0.020  1.406
 BFZ  C    O     double    1.214  0.020  1.214
 BFZ  C    CA    single    1.516  0.020  1.516
 BFZ  CA   N     single    1.446  0.020  1.446
 BFZ  N    CAF   double    1.270  0.020  1.270
 BFZ  CAN  CAV   aromatic  1.396  0.020  1.396
 BFZ  CAN  CAM   aromatic  1.401  0.020  1.401
 BFZ  CAV  CAZ   aromatic  1.381  0.020  1.381
 BFZ  CAZ  CAY   aromatic  1.389  0.020  1.389
 BFZ  CAY  BR    single    1.884  0.020  1.884
 BFZ  CAY  CAU   aromatic  1.379  0.020  1.379
 BFZ  CAU  CAM   aromatic  1.395  0.020  1.395
 BFZ  CAM  CAF   single    1.476  0.020  1.476
 BFZ  CAF  CAE   single    1.481  0.020  1.481
 BFZ  CAE  CAL   aromatic  1.394  0.020  1.394
 BFZ  CAE  CAD   aromatic  1.389  0.020  1.389
 BFZ  CAL  CAK   aromatic  1.385  0.020  1.385
 BFZ  CAK  CAJ   aromatic  1.389  0.020  1.389
 BFZ  CAJ  CAC   aromatic  1.388  0.020  1.388
 BFZ  CAC  CAD   aromatic  1.380  0.020  1.380
 BFZ  CAD  FAA   single    1.341  0.020  1.341
 BFZ  CAT  HAT1  single    0.970  0.020  1.090
 BFZ  CAT  HAT2  single    0.970  0.020  1.090
 BFZ  CAT  HAT3  single    0.970  0.020  1.090
 BFZ  CAS  HAS1  single    0.970  0.020  1.090
 BFZ  CAS  HAS2  single    0.970  0.020  1.090
 BFZ  CAW  HAW1  single    0.970  0.020  1.090
 BFZ  CAW  HAW2  single    0.970  0.020  1.090
 BFZ  CAQ  HAQ1  single    0.970  0.020  1.090
 BFZ  CAQ  HAQ2  single    0.970  0.020  1.090
 BFZ  CAX  HAX1  single    0.970  0.020  1.090
 BFZ  CAX  HAX2  single    0.970  0.020  1.090
 BFZ  CAX  HAX3  single    0.970  0.020  1.090
 BFZ  CAP  HAP1  single    0.970  0.020  1.090
 BFZ  CAP  HAP2  single    0.970  0.020  1.090
 BFZ  CA   HA1C  single    0.970  0.020  1.090
 BFZ  CA   HA2C  single    0.970  0.020  1.090
 BFZ  CAV  HAV   single    0.930  0.020  1.080
 BFZ  CAZ  HAZ   single    0.930  0.020  1.080
 BFZ  CAU  HAU   single    0.930  0.020  1.080
 BFZ  CAL  HAL   single    0.930  0.020  1.080
 BFZ  CAK  HAK   single    0.930  0.020  1.080
 BFZ  CAJ  HAJ   single    0.930  0.020  1.080
 BFZ  CAC  HAC   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
 BFZ  HAT3  CAT  HAT2  107.93  3.000
 BFZ  HAT3  CAT  HAT1  107.17  3.000
 BFZ  HAT2  CAT  HAT1  108.21  3.000
 BFZ  HAT3  CAT  CAS   112.62  3.000
 BFZ  HAT2  CAT  CAS   110.60  3.000
 BFZ  HAT1  CAT  CAS   110.15  3.000
 BFZ  HAS2  CAS  HAS1  105.92  3.000
 BFZ  HAS2  CAS  NAR   111.38  3.000
 BFZ  HAS1  CAS  NAR   108.06  3.000
 BFZ  HAS2  CAS  CAT   110.08  3.000
 BFZ  HAS1  CAS  CAT   107.99  3.000
 BFZ  NAR   CAS  CAT   113.07  3.000
 BFZ  CAQ   NAR  CAW   111.80  3.000
 BFZ  CAQ   NAR  CAS   112.74  3.000
 BFZ  CAW   NAR  CAS   112.20  3.000
 BFZ  HAW2  CAW  HAW1  105.81  3.000
 BFZ  HAW2  CAW  CAX   107.85  3.000
 BFZ  HAW1  CAW  CAX   109.96  3.000
 BFZ  HAW2  CAW  NAR   108.56  3.000
 BFZ  HAW1  CAW  NAR   111.23  3.000
 BFZ  CAX   CAW  NAR   113.10  3.000
 BFZ  HAX3  CAX  HAX2  107.27  3.000
 BFZ  HAX3  CAX  HAX1  108.14  3.000
 BFZ  HAX2  CAX  HAX1  108.00  3.000
 BFZ  HAX3  CAX  CAW   110.20  3.000
 BFZ  HAX2  CAX  CAW   112.43  3.000
 BFZ  HAX1  CAX  CAW   110.63  3.000
 BFZ  HAQ2  CAQ  HAQ1  105.76  3.000
 BFZ  HAQ2  CAQ  CAP   108.21  3.000
 BFZ  HAQ1  CAQ  CAP   111.04  3.000
 BFZ  HAQ2  CAQ  NAR   109.69  3.000
 BFZ  HAQ1  CAQ  NAR   112.10  3.000
 BFZ  CAP   CAQ  NAR   109.89  3.000
 BFZ  HAP2  CAP  HAP1  106.65  3.000
 BFZ  HAP2  CAP  NAO   107.17  3.000
 BFZ  HAP1  CAP  NAO   108.44  3.000
 BFZ  HAP2  CAP  CAQ   111.14  3.000
 BFZ  HAP1  CAP  CAQ   108.77  3.000
 BFZ  NAO   CAP  CAQ   114.37  3.000
 BFZ  CAN   NAO  C     123.20  3.000
 BFZ  CAN   NAO  CAP   118.86  3.000
 BFZ  C     NAO  CAP   117.86  3.000
 BFZ  CA    C    O     122.49  3.000
 BFZ  CA    C    NAO   115.56  3.000
 BFZ  O     C    NAO   121.90  3.000
 BFZ  HA2C  CA   HA1C  108.11  3.000
 BFZ  HA2C  CA   N     109.22  3.000
 BFZ  HA1C  CA   N     112.50  3.000
 BFZ  HA2C  CA   C     108.21  3.000
 BFZ  HA1C  CA   C     110.39  3.000
 BFZ  N     CA   C     108.32  3.000
 BFZ  CAF   N    CA    117.78  3.000
 BFZ  CAM   CAN  CAV   118.60  3.000
 BFZ  CAM   CAN  NAO   122.19  3.000
 BFZ  CAV   CAN  NAO   119.10  3.000
 BFZ  HAV   CAV  CAZ   118.18  3.000
 BFZ  HAV   CAV  CAN   120.32  3.000
 BFZ  CAZ   CAV  CAN   121.49  3.000
 BFZ  HAZ   CAZ  CAY   121.29  3.000
 BFZ  HAZ   CAZ  CAV   119.40  3.000
 BFZ  CAY   CAZ  CAV   119.30  3.000
 BFZ  CAU   CAY  BR    119.81  3.000
 BFZ  CAU   CAY  CAZ   120.40  3.000
 BFZ  BR    CAY  CAZ   119.78  3.000
 BFZ  HAU   CAU  CAM   119.05  3.000
 BFZ  HAU   CAU  CAY   120.54  3.000
 BFZ  CAM   CAU  CAY   120.41  3.000
 BFZ  CAF   CAM  CAU   118.22  3.000
 BFZ  CAF   CAM  CAN   122.00  3.000
 BFZ  CAU   CAM  CAN   119.77  3.000
 BFZ  CAE   CAF  CAM   118.03  3.000
 BFZ  CAE   CAF  N     117.72  3.000
 BFZ  CAM   CAF  N     124.18  3.000
 BFZ  CAD   CAE  CAL   117.58  3.000
 BFZ  CAD   CAE  CAF   121.86  3.000
 BFZ  CAL   CAE  CAF   120.54  3.000
 BFZ  HAL   CAL  CAK   120.29  3.000
 BFZ  HAL   CAL  CAE   118.75  3.000
 BFZ  CAK   CAL  CAE   120.96  3.000
 BFZ  HAK   CAK  CAJ   120.22  3.000
 BFZ  HAK   CAK  CAL   119.91  3.000
 BFZ  CAJ   CAK  CAL   119.87  3.000
 BFZ  HAJ   CAJ  CAC   119.44  3.000
 BFZ  HAJ   CAJ  CAK   120.24  3.000
 BFZ  CAC   CAJ  CAK   120.32  3.000
 BFZ  HAC   CAC  CAD   120.09  3.000
 BFZ  HAC   CAC  CAJ   121.27  3.000
 BFZ  CAD   CAC  CAJ   118.64  3.000
 BFZ  FAA   CAD  CAC   118.57  3.000
 BFZ  FAA   CAD  CAE   118.80  3.000
 BFZ  CAC   CAD  CAE   122.62  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
 BFZ  CONST_01  CAY   CAZ  CAV  CAN     0.00   0.0  0
 BFZ  CONST_02  CAU   CAY  CAZ  CAV     0.00   0.0  0
 BFZ  CONST_03  CAM   CAU  CAY  CAZ     0.00   0.0  0
 BFZ  CONST_04  CAJ   CAK  CAL  CAE     0.00   0.0  0
 BFZ  CONST_05  CAJ   CAC  CAD  CAE     0.00   0.0  0
 BFZ  CONST_06  CAC   CAD  CAE  CAL     0.00   0.0  0
 BFZ  CONST_07  CAC   CAJ  CAK  CAL     0.00   0.0  0
 BFZ  CONST_08  CAD   CAE  CAL  CAK     0.00   0.0  0
 BFZ  CONST_09  CAD   CAC  CAJ  CAK     0.00   0.0  0
 BFZ  CONST_10  CAK   CAL  CAE  CAF   180.00   0.0  0
 BFZ  CONST_11  CAC   CAD  CAE  CAF   180.00   0.0  0
 BFZ  CONST_12  BR    CAY  CAZ  CAV   180.00   0.0  0
 BFZ  CONST_13  CAM   CAU  CAY  BR    180.00   0.0  0
 BFZ  CONST_14  FAA   CAD  CAE  CAF     0.00   0.0  0
 BFZ  CONST_15  FAA   CAD  CAE  CAL   180.00   0.0  0
 BFZ  CONST_16  FAA   CAD  CAC  CAJ   180.00   0.0  0
 BFZ  CONST_17  HAZ   CAZ  CAV  CAN   180.00   0.0  0
 BFZ  CONST_18  HAU   CAU  CAY  CAZ   180.00   0.0  0
 BFZ  CONST_19  HAV   CAV  CAZ  CAY   180.00   0.0  0
 BFZ  CONST_20  HAL   CAL  CAE  CAF     0.00   0.0  0
 BFZ  CONST_21  HAK   CAK  CAL  CAE   180.00   0.0  0
 BFZ  CONST_22  HAC   CAC  CAD  CAE   180.00   0.0  0
 BFZ  CONST_23  HAJ   CAJ  CAK  CAL   180.00   0.0  0
 BFZ  Var_01    NAO   CAP  CAQ  NAR   176.31  30.0  3
 BFZ  Var_02    CAW   NAR  CAS  CAT   159.02  30.0  3
 BFZ  Var_03    CAX   CAW  NAR  CAS   -76.52  30.0  3
 BFZ  Var_04    CAP   CAQ  NAR  CAS   148.02  30.0  3
 BFZ  Var_05    HAT1  CAT  CAS  NAR  -176.20  30.0  3
 BFZ  Var_06    HAX1  CAX  CAW  NAR   -58.37  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
 BFZ  plan-1  CAF  0.020
 BFZ  plan-1  CAE  0.020
 BFZ  plan-1  CAL  0.020
 BFZ  plan-1  CAK  0.020
 BFZ  plan-1  CAJ  0.020
 BFZ  plan-1  CAC  0.020
 BFZ  plan-1  CAD  0.020
 BFZ  plan-1  FAA  0.020
 BFZ  plan-1  HAL  0.020
 BFZ  plan-1  HAK  0.020
 BFZ  plan-1  HAJ  0.020
 BFZ  plan-1  HAC  0.020
 BFZ  plan-2  NAO  0.020
 BFZ  plan-2  CAN  0.020
 BFZ  plan-2  CAV  0.020
 BFZ  plan-2  CAZ  0.020
 BFZ  plan-2  CAY  0.020
 BFZ  plan-2  BR   0.020
 BFZ  plan-2  CAU  0.020
 BFZ  plan-2  CAM  0.020
 BFZ  plan-2  CAF  0.020
 BFZ  plan-2  HAV  0.020
 BFZ  plan-2  HAZ  0.020
 BFZ  plan-2  HAU  0.020
 BFZ  plan-3  CAP  0.020
 BFZ  plan-3  NAO  0.020
 BFZ  plan-3  C    0.020
 BFZ  plan-3  O    0.020
 BFZ  plan-3  CA   0.020
 BFZ  plan-3  CAN  0.020

