# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 22:10:27 2020
#   Inital geometry file: a 74 line input string
#   Ligand name: 8-chloro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc2Nc3ccccc3C(=O)Nc2c1
#
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
 HK6  HK6  8-chloro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one  ligand  26  17  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_HK6
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
 HK6  O    O   O     0  -0.456   1.9501  -2.8224   0.1348
 HK6  C11  C   C     0   0.520   1.3979  -1.7350   0.1691
 HK6  C10  C   CR6   0  -0.119   2.1475  -0.5005  -0.1869
 HK6  C9   C   CR16  0  -0.277   3.2393  -0.6600  -1.0440
 HK6  C8   C   CR16  0  -0.260   4.0962   0.3868  -1.3233
 HK6  C7   C   CR16  0  -0.247   3.8848   1.6169  -0.7108
 HK6  C6   C   CR16  0  -0.317   2.8045   1.7979   0.1324
 HK6  C5   C   CR6   0   0.309   1.9158   0.7530   0.3915
 HK6  N1   N   NH1   0  -0.742   0.8368   0.9787   1.2494
 HK6  N2   N   NH1   0  -0.745   0.0928  -1.6555   0.5402
 HK6  C12  C   CR6   0   0.348  -0.8075  -0.5914   0.4194
 HK6  C13  C   CR16  0  -0.281  -2.1039  -0.8664  -0.0019
 HK6  C1   C   CR6   0  -0.047  -3.0516   0.1416  -0.0184
 HK6  CL   CL  CL    0  -0.127  -4.6675  -0.2263  -0.5237
 HK6  C4   C   CR6   0   0.265  -0.4600   0.7043   0.7970
 HK6  C3   C   CR16  0  -0.333  -1.4248   1.7047   0.7486
 HK6  C2   C   CR16  0  -0.221  -2.7262   1.4333   0.3598
 HK6  H7   H   HCR6  0   0.266   3.4183  -1.6293  -1.4891
 HK6  H6   H   HCR6  0   0.261   4.9298   0.2436  -1.9969
 HK6  H5   H   HCR6  0   0.269   4.5552   2.4447  -0.9016
 HK6  H4   H   HCR6  0   0.269   2.6345   2.7632   0.5937
 HK6  H3   H   HNH1  0   0.398   0.8958   1.8788   1.7047
 HK6  H8   H   HNH1  0   0.410  -0.3280  -2.5574   0.7197
 HK6  H9   H   HCR6  0   0.295  -2.3683  -1.8743  -0.2949
 HK6  H2   H   HCR6  0   0.278  -1.1558   2.7137   1.0354
 HK6  H1   H   HCR6  0   0.284  -3.4660   2.2211   0.3439

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
 HK6  CL   C1   single    1.733  0.020  1.733
 HK6  C13  C1   aromatic  1.384  0.020  1.384
 HK6  C13  C12  aromatic  1.391  0.020  1.391
 HK6  C1   C2   aromatic  1.385  0.020  1.385
 HK6  O    C11  double    1.220  0.020  1.220
 HK6  N2   C12  single    1.399  0.020  1.399
 HK6  N2   C11  single    1.359  0.020  1.359
 HK6  C12  C4   aromatic  1.394  0.020  1.394
 HK6  C2   C3   aromatic  1.385  0.020  1.385
 HK6  C11  C10  single    1.488  0.020  1.488
 HK6  C9   C10  aromatic  1.397  0.020  1.397
 HK6  C9   C8   aromatic  1.381  0.020  1.381
 HK6  C10  C5   aromatic  1.400  0.020  1.400
 HK6  C4   C3   aromatic  1.391  0.020  1.391
 HK6  C4   N1   single    1.401  0.020  1.401
 HK6  C8   C7   aromatic  1.390  0.020  1.390
 HK6  C5   N1   single    1.397  0.020  1.397
 HK6  C5   C6   aromatic  1.396  0.020  1.396
 HK6  C7   C6   aromatic  1.382  0.020  1.382
 HK6  C9   H7   single    0.930  0.020  1.080
 HK6  C8   H6   single    0.930  0.020  1.080
 HK6  C7   H5   single    0.930  0.020  1.080
 HK6  C6   H4   single    0.930  0.020  1.080
 HK6  N1   H3   single    0.890  0.020  1.040
 HK6  N2   H8   single    0.860  0.020  1.020
 HK6  C13  H9   single    0.930  0.020  1.080
 HK6  C3   H2   single    0.930  0.020  1.080
 HK6  C2   H1   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
 HK6  N2   C11  C10  120.05  3.000
 HK6  C10  C11  O    120.32  3.000
 HK6  N2   C11  O    119.63  3.000
 HK6  C5   C10  C9   119.02  3.000
 HK6  C5   C10  C11  124.11  3.000
 HK6  C9   C10  C11  116.48  3.000
 HK6  H7   C9   C8   119.55  3.000
 HK6  H7   C9   C10  118.96  3.000
 HK6  C8   C9   C10  121.49  3.000
 HK6  H6   C8   C7   120.59  3.000
 HK6  H6   C8   C9   120.26  3.000
 HK6  C7   C8   C9   119.14  3.000
 HK6  H5   C7   C6   119.44  3.000
 HK6  H5   C7   C8   120.32  3.000
 HK6  C6   C7   C8   120.23  3.000
 HK6  H4   C6   C5   119.21  3.000
 HK6  H4   C6   C7   119.94  3.000
 HK6  C5   C6   C7   120.85  3.000
 HK6  N1   C5   C6   119.00  3.000
 HK6  C6   C5   C10  119.22  3.000
 HK6  N1   C5   C10  121.76  3.000
 HK6  H3   N1   C4   111.97  3.000
 HK6  H3   N1   C5   112.06  3.000
 HK6  C4   N1   C5   119.02  3.000
 HK6  H8   N2   C12  115.20  3.000
 HK6  H8   N2   C11  113.32  3.000
 HK6  C12  N2   C11  129.70  3.000
 HK6  C4   C12  C13  119.90  3.000
 HK6  C4   C12  N2   121.55  3.000
 HK6  C13  C12  N2   118.40  3.000
 HK6  H9   C13  C1   120.52  3.000
 HK6  H9   C13  C12  119.60  3.000
 HK6  C1   C13  C12  119.87  3.000
 HK6  C2   C1   CL   119.80  3.000
 HK6  C2   C1   C13  121.03  3.000
 HK6  CL   C1   C13  119.18  3.000
 HK6  C3   C4   C12  119.10  3.000
 HK6  C3   C4   N1   120.84  3.000
 HK6  C12  C4   N1   120.04  3.000
 HK6  H2   C3   C2   119.36  3.000
 HK6  H2   C3   C4   119.26  3.000
 HK6  C2   C3   C4   121.38  3.000
 HK6  H1   C2   C3   120.29  3.000
 HK6  H1   C2   C1   121.00  3.000
 HK6  C3   C2   C1   118.70  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
 HK6  CONST_01  C7  C8   C9   C10    0.00  0.0  0
 HK6  CONST_02  C6  C7   C8   C9     0.00  0.0  0
 HK6  CONST_03  C5  C6   C7   C8     0.00  0.0  0
 HK6  CONST_04  C2  C1   C13  C12    0.00  0.0  0
 HK6  CONST_05  C3  C2   C1   C13    0.00  0.0  0
 HK6  CONST_06  C4  C3   C2   C1     0.00  0.0  0
 HK6  CONST_07  CL  C1   C13  C12  180.00  0.0  0
 HK6  CONST_08  C3  C2   C1   CL   180.00  0.0  0
 HK6  CONST_09  H6  C8   C9   C10  180.00  0.0  0
 HK6  CONST_10  H5  C7   C8   C9   180.00  0.0  0
 HK6  CONST_11  H4  C6   C7   C8   180.00  0.0  0
 HK6  CONST_12  H7  C9   C8   C7   180.00  0.0  0
 HK6  CONST_13  H1  C2   C1   C13  180.00  0.0  0
 HK6  CONST_14  H2  C3   C2   C1   180.00  0.0  0
 HK6  CONST_15  H9  C13  C1   C2   180.00  0.0  0

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
 HK6  plan-1  O    0.020
 HK6  plan-1  C11  0.020
 HK6  plan-1  C10  0.020
 HK6  plan-1  N2   0.020
 HK6  plan-1  C12  0.020
 HK6  plan-1  H8   0.020
 HK6  plan-2  C11  0.020
 HK6  plan-2  C10  0.020
 HK6  plan-2  C9   0.020
 HK6  plan-2  C8   0.020
 HK6  plan-2  C7   0.020
 HK6  plan-2  C6   0.020
 HK6  plan-2  C5   0.020
 HK6  plan-2  N1   0.020
 HK6  plan-2  H7   0.020
 HK6  plan-2  H6   0.020
 HK6  plan-2  H5   0.020
 HK6  plan-2  H4   0.020
 HK6  plan-3  N1   0.020
 HK6  plan-3  N2   0.020
 HK6  plan-3  C12  0.020
 HK6  plan-3  C13  0.020
 HK6  plan-3  C1   0.020
 HK6  plan-3  CL   0.020
 HK6  plan-3  C4   0.020
 HK6  plan-3  C3   0.020
 HK6  plan-3  C2   0.020
 HK6  plan-3  H9   0.020
 HK6  plan-3  H2   0.020
 HK6  plan-3  H1   0.020

