# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 13:16:27 2020
#   Inital geometry file: a 126 line input string
#   Ligand name: 7-chloro-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(Cl)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
 FL7  FL7  7-chloro-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one  ligand  50  27  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FL7
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
 FL7  C     C   C     0   0.507  -0.9742   0.4355  -2.6829
 FL7  N     N   N     0  -0.338   1.1537   1.3258  -2.0532
 FL7  O     O   O     0  -0.456  -1.8718   1.0947  -3.1684
 FL7  CL    CL  CL    0  -0.116   2.9820  -3.8553   0.8077
 FL7  CA    C   CH2   0  -0.480   0.4739   0.5994  -3.1028
 FL7  C13   C   C     0   0.233   1.4043   0.7170  -0.9656
 FL7  CAC   C   CR16  0  -0.397   2.4865   2.1022   2.3950
 FL7  CAD   C   CR6   0   0.544   1.8116   1.3942   1.4205
 FL7  CAE   C   CR6   0  -0.189   2.1521   1.4587   0.0756
 FL7  CAJ   C   CR16  0  -0.239   3.5495   2.9085   2.0158
 FL7  CAK   C   CR16  0  -0.257   3.9157   3.0023   0.6789
 FL7  CAL   C   CR16  0  -0.266   3.2164   2.2877  -0.2794
 FL7  CAM   C   CR16  0  -0.296  -0.3864  -2.6073  -0.9079
 FL7  CAN   C   CR6   0   0.313  -0.1576  -1.2469  -1.1180
 FL7  NAO   N   NT    0  -0.556  -1.1866  -0.4609  -1.6753
 FL7  CAP   C   CH2   0  -0.339  -2.5176  -0.5312  -1.0724
 FL7  CAQ   C   CH2   0  -0.288  -2.6544   0.4821   0.0602
 FL7  NAR   N   NT    0  -0.415  -3.9021   0.2902   0.7735
 FL7  CAS   C   CH2   0  -0.284  -3.7687  -0.7102   1.8222
 FL7  CAT   C   CH3   0  -0.669  -5.0970  -1.3059   2.2581
 FL7  CAU   C   CR16  0  -0.211   0.5659  -3.4128  -0.3165
 FL7  CAV   C   CR6   0   0.024   1.0686  -0.6995  -0.7213
 FL7  CAW   C   CH2   0  -0.289  -4.4664   1.5468   1.2446
 FL7  CAX   C   CH3   0  -0.661  -5.1264   2.3338   0.1233
 FL7  CAY   C   CR6   0  -0.034   1.7762  -2.8562   0.0740
 FL7  CAZ   C   CR16  0  -0.253   2.0282  -1.5150  -0.1218
 FL7  HA    H   HCH2  0   0.278   0.9343  -0.3743  -3.3096
 FL7  HAA   H   HCH2  0   0.284   0.5005   1.1869  -4.0178
 FL7  HAC   H   HCR6  0   0.285   2.1783   2.0281   3.4295
 FL7  HAJ   H   HCR6  0   0.275   4.0892   3.4664   2.7691
 FL7  HAK   H   HCR6  0   0.267   4.7472   3.6283   0.3849
 FL7  HAL   H   HCR6  0   0.270   3.4994   2.3527  -1.3215
 FL7  HAM   H   HCR6  0   0.293  -1.3196  -3.0532  -1.2243
 FL7  HAP   H   HCH2  0   0.265  -3.2696  -0.3446  -1.8356
 FL7  HAPA  H   HCH2  0   0.261  -2.6880  -1.5418  -0.7065
 FL7  HAQ   H   HCH2  0   0.213  -1.7821   0.4174   0.7293
 FL7  HAQA  H   HCH2  0   0.245  -2.6262   1.4833  -0.3736
 FL7  HAS   H   HCH2  0   0.225  -3.1475  -1.5238   1.4385
 FL7  HASA  H   HCH2  0   0.198  -3.2305  -0.3095   2.6968
 FL7  HAT   H   HCH3  0   0.224  -5.7517  -0.5728   2.7300
 FL7  HATA  H   HCH3  0   0.222  -5.6266  -1.7311   1.4052
 FL7  HATB  H   HCH3  0   0.229  -4.9293  -2.1018   2.9841
 FL7  HAU   H   HCR6  0   0.292   0.3694  -4.4662  -0.1722
 FL7  HAW   H   HCH2  0   0.230  -5.2231   1.3301   1.9996
 FL7  HAWA  H   HCH2  0   0.200  -3.7071   2.1669   1.7475
 FL7  HAX   H   HCH3  0   0.221  -4.4291   2.5661  -0.6835
 FL7  HAXA  H   HCH3  0   0.222  -5.9545   1.7675  -0.3036
 FL7  HAXB  H   HCH3  0   0.225  -5.5184   3.2796   0.4982
 FL7  HAZ   H   HCR6  0   0.287   2.9770  -1.0921   0.1819
 FL7  FAA   F   F     0  -0.300   0.7700   0.6345   1.7914

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
 FL7  C    O     double    1.215  0.020  1.215
 FL7  C    CA    single    1.517  0.020  1.517
 FL7  C    NAO   single    1.365  0.020  1.365
 FL7  N    CA    single    1.446  0.020  1.446
 FL7  N    C13   double    1.271  0.020  1.271
 FL7  CL   CAY   single    1.729  0.020  1.729
 FL7  C13  CAE   single    1.481  0.020  1.481
 FL7  C13  CAV   single    1.476  0.020  1.476
 FL7  FAA  CAD   single    1.342  0.020  1.342
 FL7  CAC  CAD   aromatic  1.381  0.020  1.381
 FL7  CAC  CAJ   aromatic  1.387  0.020  1.387
 FL7  CAD  CAE   aromatic  1.389  0.020  1.389
 FL7  CAE  CAL   aromatic  1.395  0.020  1.395
 FL7  CAJ  CAK   aromatic  1.389  0.020  1.389
 FL7  CAK  CAL   aromatic  1.385  0.020  1.385
 FL7  CAM  CAN   aromatic  1.395  0.020  1.395
 FL7  CAM  CAU   aromatic  1.380  0.020  1.380
 FL7  CAN  NAO   single    1.410  0.020  1.410
 FL7  CAN  CAV   aromatic  1.400  0.020  1.400
 FL7  NAO  CAP   single    1.463  0.020  1.463
 FL7  CAP  CAQ   single    1.526  0.020  1.526
 FL7  CAQ  NAR   single    1.450  0.020  1.450
 FL7  NAR  CAS   single    1.455  0.020  1.455
 FL7  NAR  CAW   single    1.456  0.020  1.456
 FL7  CAS  CAT   single    1.520  0.020  1.520
 FL7  CAU  CAY   aromatic  1.388  0.020  1.388
 FL7  CAV  CAZ   aromatic  1.395  0.020  1.395
 FL7  CAW  CAX   single    1.521  0.020  1.521
 FL7  CAY  CAZ   aromatic  1.379  0.020  1.379
 FL7  CA   HA    single    0.970  0.020  1.090
 FL7  CA   HAA   single    0.970  0.020  1.090
 FL7  CAC  HAC   single    0.930  0.020  1.080
 FL7  CAJ  HAJ   single    0.930  0.020  1.080
 FL7  CAK  HAK   single    0.930  0.020  1.080
 FL7  CAL  HAL   single    0.930  0.020  1.080
 FL7  CAM  HAM   single    0.930  0.020  1.080
 FL7  CAP  HAP   single    0.970  0.020  1.090
 FL7  CAP  HAPA  single    0.970  0.020  1.090
 FL7  CAQ  HAQ   single    0.970  0.020  1.090
 FL7  CAQ  HAQA  single    0.970  0.020  1.090
 FL7  CAS  HAS   single    0.970  0.020  1.090
 FL7  CAS  HASA  single    0.970  0.020  1.090
 FL7  CAT  HAT   single    0.970  0.020  1.090
 FL7  CAT  HATA  single    0.970  0.020  1.090
 FL7  CAT  HATB  single    0.970  0.020  1.090
 FL7  CAU  HAU   single    0.930  0.020  1.080
 FL7  CAW  HAW   single    0.970  0.020  1.090
 FL7  CAW  HAWA  single    0.970  0.020  1.090
 FL7  CAX  HAX   single    0.970  0.020  1.090
 FL7  CAX  HAXA  single    0.970  0.020  1.090
 FL7  CAX  HAXB  single    0.970  0.020  1.090
 FL7  CAZ  HAZ   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
 FL7  NAO   C    CA    115.07  3.000
 FL7  NAO   C    O     122.43  3.000
 FL7  CA    C    O     122.42  3.000
 FL7  C13   N    CA    118.23  3.000
 FL7  HAA   CA   HA    108.10  3.000
 FL7  HAA   CA   N     109.13  3.000
 FL7  HA    CA   N     112.68  3.000
 FL7  HAA   CA   C     108.33  3.000
 FL7  HA    CA   C     110.92  3.000
 FL7  N     CA   C     107.59  3.000
 FL7  CAV   C13  CAE   118.62  3.000
 FL7  CAV   C13  N     123.80  3.000
 FL7  CAE   C13  N     117.46  3.000
 FL7  HAC   CAC  CAJ   121.29  3.000
 FL7  HAC   CAC  CAD   120.04  3.000
 FL7  CAJ   CAC  CAD   118.67  3.000
 FL7  CAE   CAD  CAC   122.67  3.000
 FL7  CAE   CAD  FAA   118.97  3.000
 FL7  CAC   CAD  FAA   118.34  3.000
 FL7  CAL   CAE  CAD   117.46  3.000
 FL7  CAL   CAE  C13   120.26  3.000
 FL7  CAD   CAE  C13   122.26  3.000
 FL7  HAJ   CAJ  CAK   120.25  3.000
 FL7  HAJ   CAJ  CAC   119.47  3.000
 FL7  CAK   CAJ  CAC   120.29  3.000
 FL7  HAK   CAK  CAL   119.92  3.000
 FL7  HAK   CAK  CAJ   120.21  3.000
 FL7  CAL   CAK  CAJ   119.86  3.000
 FL7  HAL   CAL  CAK   120.23  3.000
 FL7  HAL   CAL  CAE   118.71  3.000
 FL7  CAK   CAL  CAE   121.05  3.000
 FL7  HAM   CAM  CAU   118.69  3.000
 FL7  HAM   CAM  CAN   119.96  3.000
 FL7  CAU   CAM  CAN   121.35  3.000
 FL7  CAV   CAN  NAO   122.23  3.000
 FL7  CAV   CAN  CAM   118.82  3.000
 FL7  NAO   CAN  CAM   118.90  3.000
 FL7  CAP   NAO  CAN   118.32  3.000
 FL7  CAP   NAO  C     118.51  3.000
 FL7  CAN   NAO  C     122.98  3.000
 FL7  HAPA  CAP  HAP   106.68  3.000
 FL7  HAPA  CAP  CAQ   110.68  3.000
 FL7  HAP   CAP  CAQ   110.18  3.000
 FL7  HAPA  CAP  NAO   109.01  3.000
 FL7  HAP   CAP  NAO   109.36  3.000
 FL7  CAQ   CAP  NAO   110.83  3.000
 FL7  HAQA  CAQ  HAQ   105.96  3.000
 FL7  HAQA  CAQ  NAR   109.83  3.000
 FL7  HAQ   CAQ  NAR   112.02  3.000
 FL7  HAQA  CAQ  CAP   108.17  3.000
 FL7  HAQ   CAQ  CAP   109.94  3.000
 FL7  NAR   CAQ  CAP   110.75  3.000
 FL7  CAW   NAR  CAS   113.31  3.000
 FL7  CAW   NAR  CAQ   112.24  3.000
 FL7  CAS   NAR  CAQ   111.50  3.000
 FL7  HASA  CAS  HAS   105.76  3.000
 FL7  HASA  CAS  CAT   109.98  3.000
 FL7  HAS   CAS  CAT   107.79  3.000
 FL7  HASA  CAS  NAR   111.50  3.000
 FL7  HAS   CAS  NAR   108.11  3.000
 FL7  CAT   CAS  NAR   113.33  3.000
 FL7  HATB  CAT  HATA  108.12  3.000
 FL7  HATB  CAT  HAT   107.15  3.000
 FL7  HATA  CAT  HAT   108.01  3.000
 FL7  HATB  CAT  CAS   110.05  3.000
 FL7  HATA  CAT  CAS   110.68  3.000
 FL7  HAT   CAT  CAS   112.67  3.000
 FL7  HAU   CAU  CAY   120.77  3.000
 FL7  HAU   CAU  CAM   120.02  3.000
 FL7  CAY   CAU  CAM   119.21  3.000
 FL7  CAZ   CAV  CAN   119.72  3.000
 FL7  CAZ   CAV  C13   118.41  3.000
 FL7  CAN   CAV  C13   121.83  3.000
 FL7  HAWA  CAW  HAW   105.90  3.000
 FL7  HAWA  CAW  CAX   110.15  3.000
 FL7  HAW   CAW  CAX   108.18  3.000
 FL7  HAWA  CAW  NAR   111.49  3.000
 FL7  HAW   CAW  NAR   108.75  3.000
 FL7  CAX   CAW  NAR   112.11  3.000
 FL7  HAXB  CAX  HAXA  108.19  3.000
 FL7  HAXB  CAX  HAX   107.41  3.000
 FL7  HAXA  CAX  HAX   107.85  3.000
 FL7  HAXB  CAX  CAW   110.57  3.000
 FL7  HAXA  CAX  CAW   110.47  3.000
 FL7  HAX   CAX  CAW   112.20  3.000
 FL7  CAZ   CAY  CAU   120.63  3.000
 FL7  CAZ   CAY  CL    119.66  3.000
 FL7  CAU   CAY  CL    119.71  3.000
 FL7  HAZ   CAZ  CAY   120.04  3.000
 FL7  HAZ   CAZ  CAV   119.69  3.000
 FL7  CAY   CAZ  CAV   120.27  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
 FL7  CONST_01  CAL  CAE  CAD  CAC     0.00   0.0  0
 FL7  CONST_02  CAL  CAK  CAJ  CAC     0.00   0.0  0
 FL7  CONST_03  CAK  CAJ  CAC  CAD     0.00   0.0  0
 FL7  CONST_04  CAK  CAL  CAE  CAD     0.00   0.0  0
 FL7  CONST_05  CAJ  CAC  CAD  CAE     0.00   0.0  0
 FL7  CONST_06  CAJ  CAK  CAL  CAE     0.00   0.0  0
 FL7  CONST_07  CAZ  CAY  CAU  CAM     0.00   0.0  0
 FL7  CONST_08  CAY  CAU  CAM  CAN     0.00   0.0  0
 FL7  CONST_09  CAV  CAZ  CAY  CAU     0.00   0.0  0
 FL7  CONST_10  CAC  CAD  CAE  C13   180.00   0.0  0
 FL7  CONST_11  CAK  CAL  CAE  C13   180.00   0.0  0
 FL7  CONST_12  CAM  CAU  CAY  CL    180.00   0.0  0
 FL7  CONST_13  CAV  CAZ  CAY  CL    180.00   0.0  0
 FL7  CONST_14  FAA  CAD  CAE  C13     0.00   0.0  0
 FL7  CONST_15  CAJ  CAC  CAD  FAA   180.00   0.0  0
 FL7  CONST_16  CAL  CAE  CAD  FAA   180.00   0.0  0
 FL7  CONST_17  HAL  CAL  CAE  C13     0.00   0.0  0
 FL7  CONST_18  HAK  CAK  CAJ  CAC   180.00   0.0  0
 FL7  CONST_19  HAJ  CAJ  CAC  CAD   180.00   0.0  0
 FL7  CONST_20  HAC  CAC  CAD  CAE   180.00   0.0  0
 FL7  CONST_21  HAU  CAU  CAM  CAN   180.00   0.0  0
 FL7  CONST_22  HAZ  CAZ  CAY  CAU   180.00   0.0  0
 FL7  CONST_23  HAM  CAM  CAU  CAY   180.00   0.0  0
 FL7  Var_01    NAR  CAQ  CAP  NAO  -172.27  30.0  3
 FL7  Var_02    CAS  NAR  CAQ  CAP    86.06  30.0  3
 FL7  Var_03    CAT  CAS  NAR  CAQ  -159.46  30.0  3
 FL7  Var_04    CAX  CAW  NAR  CAQ    76.50  30.0  3
 FL7  Var_05    HAT  CAT  CAS  NAR   -65.01  30.0  3
 FL7  Var_06    HAX  CAX  CAW  NAR   -58.72  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
 FL7  plan-1  C13  0.020
 FL7  plan-1  CAC  0.020
 FL7  plan-1  CAD  0.020
 FL7  plan-1  CAE  0.020
 FL7  plan-1  CAJ  0.020
 FL7  plan-1  CAK  0.020
 FL7  plan-1  CAL  0.020
 FL7  plan-1  HAC  0.020
 FL7  plan-1  HAJ  0.020
 FL7  plan-1  HAK  0.020
 FL7  plan-1  HAL  0.020
 FL7  plan-1  FAA  0.020
 FL7  plan-2  CL   0.020
 FL7  plan-2  C13  0.020
 FL7  plan-2  CAM  0.020
 FL7  plan-2  CAN  0.020
 FL7  plan-2  NAO  0.020
 FL7  plan-2  CAU  0.020
 FL7  plan-2  CAV  0.020
 FL7  plan-2  CAY  0.020
 FL7  plan-2  CAZ  0.020
 FL7  plan-2  HAM  0.020
 FL7  plan-2  HAU  0.020
 FL7  plan-2  HAZ  0.020
 FL7  plan-3  C    0.020
 FL7  plan-3  O    0.020
 FL7  plan-3  CA   0.020
 FL7  plan-3  CAN  0.020
 FL7  plan-3  NAO  0.020
 FL7  plan-3  CAP  0.020

