# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 11:30:42 2020
#   Inital geometry file: a 106 line input string
#   Ligand name: 10-benzyl-2-fluoro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc2Nc3ccccc3N(Cc4ccccc4)C(=O)c2c1
#
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
 O57  O57  10-benzyl-2-fluoro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one  ligand  39  24  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_O57
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
 O57  CAC  C  CR16  0  -0.266   4.1778  -1.7633   1.6892
 O57  CAD  C  CR16  0  -0.244   3.4786  -2.7155   0.9597
 O57  CAE  C  CR16  0  -0.244   4.1138  -0.4265   1.3162
 O57  CAF  C  CR16  0  -0.254   0.6928   3.9453   0.0360
 O57  CAG  C  CR16  0  -0.265   1.0000   3.5957  -1.2728
 O57  CAH  C  CR16  0  -0.304   2.7126  -2.3314  -0.1332
 O57  CAI  C  CR16  0  -0.286   3.3510  -0.0455   0.2215
 O57  CAJ  C  CR16  0  -0.406  -4.0352  -0.2798   1.2973
 O57  CAK  C  CR16  0  -0.327   0.2077   2.9863   0.9084
 O57  CAL  C  CR16  0  -0.296   0.8644   2.2794  -1.6799
 O57  CAM  C  CR16  0  -0.295  -2.8296   0.2475   1.7227
 O57  CAN  C  CR16  0  -0.450  -2.9626  -1.0861  -0.7045
 O57  CAQ  C  CR6   0   0.530  -4.0853  -0.9207   0.0729
 O57  CAR  C  CR6   0   0.155   2.6400  -0.9938  -0.5113
 O57  CAS  C  C     0   0.566  -0.5193  -0.9615  -1.0166
 O57  CAT  C  CR6   0   0.287  -1.6810   0.1302   0.9412
 O57  CAU  C  CR6   0   0.272   0.0705   1.6614   0.5026
 O57  CAV  C  CR6   0  -0.093  -1.7481  -0.5562  -0.2722
 O57  CAW  C  CR6   0   0.293   0.4346   1.2958  -0.7925
 O57  FAB  F  F     0  -0.316  -5.2585  -1.4147  -0.3570
 O57  NAP  N  NH1   0  -0.733  -0.4693   0.6941   1.3639
 O57  NAX  N  NT    0  -0.557   0.4810  -0.0633  -1.1911
 O57  H1   H  HCR6  0   0.255   4.7742  -2.0617   2.5418
 O57  H2   H  HCR6  0   0.255   3.5293  -3.7595   1.2408
 O57  H3   H  HCR6  0   0.255   4.6633   0.3191   1.8765
 O57  H4   H  HCR6  0   0.263   0.8034   4.9687   0.3695
 O57  H5   H  HCR6  0   0.260   1.3460   4.3433  -1.9739
 O57  H6   H  HCR6  0   0.251   2.1673  -3.0780  -0.6971
 O57  H7   H  HCR6  0   0.247   3.3129   0.9985  -0.0677
 O57  H8   H  HCR6  0   0.289  -4.9256  -0.1772   1.9033
 O57  H9   H  HCR6  0   0.266  -0.0757   3.2610   1.9174
 O57  H10  H  HCR6  0   0.276   1.1134   2.0074  -2.6976
 O57  H11  H  HCR6  0   0.278  -2.7813   0.7682   2.6710
 O57  H12  H  HCR6  0   0.285  -3.0208  -1.6350  -1.6351
 O57  H13  H  HCH2  0   0.284   2.2677   0.2232  -2.2352
 O57  H14  H  HCH2  0   0.283   1.6055  -1.3875  -2.3583
 O57  H15  H  HNH1  0   0.393  -0.5103   1.0129   2.3219
 O57  CAO  C  CH2   0  -0.443   1.7774  -0.5655  -1.6682
 O57  OAA  O  O     0  -0.465  -0.4414  -2.1043  -1.4392

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
 O57  CAJ  CAQ  aromatic  1.383  0.020  1.383
 O57  CAJ  CAM  aromatic  1.383  0.020  1.383
 O57  FAB  CAQ  single    1.344  0.020  1.344
 O57  CAQ  CAN  aromatic  1.375  0.020  1.375
 O57  CAM  CAT  aromatic  1.394  0.020  1.394
 O57  CAT  CAV  aromatic  1.396  0.020  1.396
 O57  CAT  NAP  single    1.402  0.020  1.402
 O57  CAN  CAV  aromatic  1.394  0.020  1.394
 O57  CAV  CAS  single    1.493  0.020  1.493
 O57  OAA  CAS  double    1.221  0.020  1.221
 O57  NAP  CAU  single    1.403  0.020  1.403
 O57  CAS  NAX  single    1.356  0.020  1.356
 O57  CAU  CAK  aromatic  1.392  0.020  1.392
 O57  CAU  CAW  aromatic  1.394  0.020  1.394
 O57  NAX  CAO  single    1.470  0.020  1.470
 O57  NAX  CAW  single    1.417  0.020  1.417
 O57  CAO  CAR  single    1.505  0.020  1.505
 O57  CAK  CAF  aromatic  1.384  0.020  1.384
 O57  CAW  CAL  aromatic  1.393  0.020  1.393
 O57  CAR  CAH  aromatic  1.392  0.020  1.392
 O57  CAR  CAI  aromatic  1.393  0.020  1.393
 O57  CAH  CAD  aromatic  1.389  0.020  1.389
 O57  CAF  CAG  aromatic  1.389  0.020  1.389
 O57  CAI  CAE  aromatic  1.388  0.020  1.388
 O57  CAL  CAG  aromatic  1.385  0.020  1.385
 O57  CAD  CAC  aromatic  1.388  0.020  1.388
 O57  CAE  CAC  aromatic  1.389  0.020  1.389
 O57  CAC  H1   single    0.930  0.020  1.080
 O57  CAD  H2   single    0.930  0.020  1.080
 O57  CAE  H3   single    0.930  0.020  1.080
 O57  CAF  H4   single    0.930  0.020  1.080
 O57  CAG  H5   single    0.930  0.020  1.080
 O57  CAH  H6   single    0.930  0.020  1.080
 O57  CAI  H7   single    0.930  0.020  1.080
 O57  CAJ  H8   single    0.930  0.020  1.080
 O57  CAK  H9   single    0.930  0.020  1.080
 O57  CAL  H10  single    0.930  0.020  1.080
 O57  CAM  H11  single    0.930  0.020  1.080
 O57  CAN  H12  single    0.930  0.020  1.080
 O57  CAO  H13  single    0.970  0.020  1.090
 O57  CAO  H14  single    0.970  0.020  1.090
 O57  NAP  H15  single    0.890  0.020  1.040

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
 O57  H1   CAC  CAE  120.14  3.000
 O57  H1   CAC  CAD  120.15  3.000
 O57  CAE  CAC  CAD  119.71  3.000
 O57  H2   CAD  CAH  119.80  3.000
 O57  H2   CAD  CAC  120.10  3.000
 O57  CAH  CAD  CAC  120.10  3.000
 O57  H3   CAE  CAI  119.89  3.000
 O57  H3   CAE  CAC  120.03  3.000
 O57  CAI  CAE  CAC  120.08  3.000
 O57  H4   CAF  CAK  119.79  3.000
 O57  H4   CAF  CAG  120.39  3.000
 O57  CAK  CAF  CAG  119.80  3.000
 O57  H5   CAG  CAL  119.85  3.000
 O57  H5   CAG  CAF  120.50  3.000
 O57  CAL  CAG  CAF  119.65  3.000
 O57  H6   CAH  CAR  119.67  3.000
 O57  H6   CAH  CAD  119.79  3.000
 O57  CAR  CAH  CAD  120.55  3.000
 O57  H7   CAI  CAR  119.81  3.000
 O57  H7   CAI  CAE  119.62  3.000
 O57  CAR  CAI  CAE  120.57  3.000
 O57  H8   CAJ  CAQ  120.67  3.000
 O57  H8   CAJ  CAM  120.59  3.000
 O57  CAQ  CAJ  CAM  118.73  3.000
 O57  H9   CAK  CAU  119.14  3.000
 O57  H9   CAK  CAF  120.20  3.000
 O57  CAU  CAK  CAF  120.66  3.000
 O57  H10  CAL  CAW  119.51  3.000
 O57  H10  CAL  CAG  119.53  3.000
 O57  CAW  CAL  CAG  120.95  3.000
 O57  H11  CAM  CAT  119.64  3.000
 O57  H11  CAM  CAJ  119.45  3.000
 O57  CAT  CAM  CAJ  120.91  3.000
 O57  H12  CAN  CAV  120.43  3.000
 O57  H12  CAN  CAQ  120.21  3.000
 O57  CAV  CAN  CAQ  119.35  3.000
 O57  FAB  CAQ  CAN  119.18  3.000
 O57  CAN  CAQ  CAJ  121.77  3.000
 O57  FAB  CAQ  CAJ  119.03  3.000
 O57  CAO  CAR  CAI  120.19  3.000
 O57  CAI  CAR  CAH  118.98  3.000
 O57  CAO  CAR  CAH  120.80  3.000
 O57  OAA  CAS  NAX  121.90  3.000
 O57  NAX  CAS  CAV  119.45  3.000
 O57  OAA  CAS  CAV  118.64  3.000
 O57  NAP  CAT  CAV  120.10  3.000
 O57  NAP  CAT  CAM  120.61  3.000
 O57  CAV  CAT  CAM  119.28  3.000
 O57  NAP  CAU  CAW  119.34  3.000
 O57  CAW  CAU  CAK  119.64  3.000
 O57  NAP  CAU  CAK  120.99  3.000
 O57  CAT  CAV  CAS  121.84  3.000
 O57  CAS  CAV  CAN  117.35  3.000
 O57  CAT  CAV  CAN  119.90  3.000
 O57  NAX  CAW  CAU  121.42  3.000
 O57  NAX  CAW  CAL  119.21  3.000
 O57  CAU  CAW  CAL  119.17  3.000
 O57  H15  NAP  CAU  112.34  3.000
 O57  H15  NAP  CAT  112.19  3.000
 O57  CAU  NAP  CAT  115.14  3.000
 O57  CAW  NAX  CAS  125.10  3.000
 O57  CAW  NAX  CAO  116.60  3.000
 O57  CAS  NAX  CAO  117.79  3.000
 O57  H14  CAO  H13  106.77  3.000
 O57  H14  CAO  NAX  108.96  3.000
 O57  H13  CAO  NAX  108.60  3.000
 O57  H14  CAO  CAR  111.31  3.000
 O57  H13  CAO  CAR  110.40  3.000
 O57  NAX  CAO  CAR  110.68  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
 O57  CONST_01  CAR  CAH  CAD  CAC     0.00   0.0  0
 O57  CONST_02  CAR  CAI  CAE  CAC     0.00   0.0  0
 O57  CONST_03  CAI  CAR  CAH  CAD     0.00   0.0  0
 O57  CONST_04  CAI  CAE  CAC  CAD     0.00   0.0  0
 O57  CONST_05  CAH  CAR  CAI  CAE     0.00   0.0  0
 O57  CONST_06  CAH  CAD  CAC  CAE     0.00   0.0  0
 O57  CONST_07  CAW  CAU  CAK  CAF     0.00   0.0  0
 O57  CONST_08  CAW  CAL  CAG  CAF     0.00   0.0  0
 O57  CONST_09  CAU  CAK  CAF  CAG     0.00   0.0  0
 O57  CONST_10  CAU  CAW  CAL  CAG     0.00   0.0  0
 O57  CONST_11  CAV  CAN  CAQ  CAJ     0.00   0.0  0
 O57  CONST_12  CAV  CAT  CAM  CAJ     0.00   0.0  0
 O57  CONST_13  CAL  CAW  CAU  CAK     0.00   0.0  0
 O57  CONST_14  CAL  CAG  CAF  CAK     0.00   0.0  0
 O57  CONST_15  CAN  CAQ  CAJ  CAM     0.00   0.0  0
 O57  CONST_16  CAN  CAV  CAT  CAM     0.00   0.0  0
 O57  CONST_17  CAT  CAM  CAJ  CAQ     0.00   0.0  0
 O57  CONST_18  CAT  CAV  CAN  CAQ     0.00   0.0  0
 O57  CONST_19  CAW  NAX  CAS  CAV     0.00   0.0  0
 O57  CONST_20  CAO  CAR  CAH  CAD   180.00   0.0  0
 O57  CONST_21  CAO  CAR  CAI  CAE   180.00   0.0  0
 O57  CONST_22  FAB  CAQ  CAJ  CAM   180.00   0.0  0
 O57  CONST_23  FAB  CAQ  CAN  CAV   180.00   0.0  0
 O57  CONST_24  CAV  CAS  NAX  CAO   180.00   0.0  0
 O57  CONST_25  OAA  CAS  NAX  CAW   180.00   0.0  0
 O57  CONST_26  H6   CAH  CAD  CAC   180.00   0.0  0
 O57  CONST_27  H7   CAI  CAE  CAC   180.00   0.0  0
 O57  CONST_28  H3   CAE  CAC  CAD   180.00   0.0  0
 O57  CONST_29  H2   CAD  CAC  CAE   180.00   0.0  0
 O57  CONST_30  H10  CAL  CAG  CAF   180.00   0.0  0
 O57  CONST_31  H9   CAK  CAF  CAG   180.00   0.0  0
 O57  CONST_32  H1   CAC  CAD  CAH   180.00   0.0  0
 O57  CONST_33  H12  CAN  CAQ  CAJ   180.00   0.0  0
 O57  CONST_34  H5   CAG  CAF  CAK   180.00   0.0  0
 O57  CONST_35  H4   CAF  CAG  CAL   180.00   0.0  0
 O57  CONST_36  H8   CAJ  CAQ  CAN   180.00   0.0  0
 O57  CONST_37  H11  CAM  CAJ  CAQ   180.00   0.0  0
 O57  CONST_38  OAA  CAS  NAX  CAO     0.00   0.0  0
 O57  Var_01    CAT  NAP  CAU  CAK   115.75  30.0  1
 O57  Var_02    CAS  NAX  CAW  CAL  -134.10  30.0  1
 O57  Var_03    CAU  NAP  CAT  CAM  -119.76  30.0  1
 O57  Var_04    NAX  CAS  CAV  CAN   144.42  30.0  1
 O57  Var_05    NAX  CAO  CAR  CAH    97.53  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
 O57  plan-1  CAC  0.020
 O57  plan-1  CAD  0.020
 O57  plan-1  CAE  0.020
 O57  plan-1  CAH  0.020
 O57  plan-1  CAI  0.020
 O57  plan-1  CAR  0.020
 O57  plan-1  H1   0.020
 O57  plan-1  H2   0.020
 O57  plan-1  H3   0.020
 O57  plan-1  H6   0.020
 O57  plan-1  H7   0.020
 O57  plan-1  CAO  0.020
 O57  plan-2  CAJ  0.020
 O57  plan-2  CAM  0.020
 O57  plan-2  CAN  0.020
 O57  plan-2  CAQ  0.020
 O57  plan-2  CAS  0.020
 O57  plan-2  CAT  0.020
 O57  plan-2  CAV  0.020
 O57  plan-2  FAB  0.020
 O57  plan-2  NAP  0.020
 O57  plan-2  H8   0.020
 O57  plan-2  H11  0.020
 O57  plan-2  H12  0.020
 O57  plan-3  CAF  0.020
 O57  plan-3  CAG  0.020
 O57  plan-3  CAK  0.020
 O57  plan-3  CAL  0.020
 O57  plan-3  CAU  0.020
 O57  plan-3  CAW  0.020
 O57  plan-3  NAP  0.020
 O57  plan-3  NAX  0.020
 O57  plan-3  H4   0.020
 O57  plan-3  H5   0.020
 O57  plan-3  H9   0.020
 O57  plan-3  H10  0.020
 O57  plan-4  CAS  0.020
 O57  plan-4  CAV  0.020
 O57  plan-4  CAW  0.020
 O57  plan-4  NAX  0.020
 O57  plan-4  CAO  0.020
 O57  plan-4  OAA  0.020

