# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 12:27:01 2020
#   Inital geometry file: a 92 line input string
#   Ligand name: 7-chloro-1-methyl-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C(=O)CN=C(c2ccccc2)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
 DZP  DZP  7-chloro-1-methyl-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one  ligand  33  20  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DZP
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
 DZP  C1    C   CR16  0  -0.239   3.5463   0.4578   1.5051
 DZP  C2    C   CR16  0  -0.256   4.4432   1.2410   0.7920
 DZP  C3    C   CR16  0  -0.242   4.0102   1.9403  -0.3286
 DZP  C4    C   CR16  0  -0.284   2.6873   1.8586  -0.7318
 DZP  C5    C   C     0   0.234   0.3632   1.0137  -0.4502
 DZP  C6    C   CR6   0   0.315  -1.7036  -0.2350   0.2463
 DZP  C7    C   CR16  0  -0.293  -2.3580  -1.4532   0.4386
 DZP  C8    C   CR16  0  -0.211  -1.7427  -2.6516   0.1368
 DZP  C9    C   CR6   0  -0.033  -0.4496  -2.6434  -0.3675
 DZP  C11   C   CR16  0  -0.289   2.2237   0.3652   1.0951
 DZP  C12   C   CR6   0   0.034   1.7813   1.0663  -0.0261
 DZP  C13   C   CR6   0  -0.015  -0.3885  -0.2405  -0.2376
 DZP  C14   C   CR16  0  -0.249   0.2259  -1.4548  -0.5466
 DZP  N15   N   N     0  -0.349  -0.1391   2.0472  -0.9963
 DZP  C17   C   CH2   0  -0.477  -1.5117   1.9872  -1.4396
 DZP  C18   C   C     0   0.509  -2.4280   2.0386  -0.2327
 DZP  N2    N   NT    0  -0.549  -2.3648   0.9539   0.5978
 DZP  O1    O   O     0  -0.455  -3.1458   2.9883   0.0060
 DZP  CL    CL  CL    0  -0.119   0.3235  -4.1379  -0.7691
 DZP  H1    H   HCR6  0   0.262   3.8748  -0.0821   2.3834
 DZP  H2    H   HCR6  0   0.263   5.4767   1.3059   1.1065
 DZP  H3    H   HCR6  0   0.261   4.7061   2.5497  -0.8899
 DZP  H4    H   HCR6  0   0.257   2.3525   2.3996  -1.6070
 DZP  H7    H   HCR6  0   0.294  -3.3715  -1.4703   0.8157
 DZP  H8    H   HCR6  0   0.291  -2.2730  -3.5823   0.2839
 DZP  H11   H   HCR6  0   0.262   1.5339  -0.2445   1.6643
 DZP  H14   H   HCR6  0   0.291   1.2377  -1.4579  -0.9297
 DZP  H171  H   HCH2  0   0.274  -1.7239   1.0888  -2.0338
 DZP  H172  H   HCH2  0   0.282  -1.7246   2.8541  -2.0613
 DZP  H201  H   HCH3  0   0.272  -3.2299   1.9365   2.2271
 DZP  H202  H   HCH3  0   0.253  -4.2481   0.6660   1.5393
 DZP  H203  H   HCH3  0   0.261  -2.8223   0.2463   2.5045
 DZP  C20   C   CH3   0  -0.557  -3.2215   0.9478   1.7771

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
 DZP  C1   C2    aromatic  1.388  0.020  1.388
 DZP  C1   C11   aromatic  1.388  0.020  1.388
 DZP  C1   H1    single    0.930  0.020  1.080
 DZP  C2   C3    aromatic  1.390  0.020  1.390
 DZP  C2   H2    single    0.930  0.020  1.080
 DZP  C3   C4    aromatic  1.385  0.020  1.385
 DZP  C3   H3    single    0.930  0.020  1.080
 DZP  C4   C12   aromatic  1.395  0.020  1.395
 DZP  C4   H4    single    0.930  0.020  1.080
 DZP  C5   C12   single    1.481  0.020  1.481
 DZP  C5   C13   single    1.478  0.020  1.478
 DZP  C5   N15   double    1.272  0.020  1.272
 DZP  C6   C7    aromatic  1.396  0.020  1.396
 DZP  C6   C13   aromatic  1.401  0.020  1.401
 DZP  C6   N2    single    1.405  0.020  1.405
 DZP  C7   C8    aromatic  1.381  0.020  1.381
 DZP  C7   H7    single    0.930  0.020  1.080
 DZP  C8   C9    aromatic  1.388  0.020  1.388
 DZP  C8   H8    single    0.930  0.020  1.080
 DZP  C9   C14   aromatic  1.379  0.020  1.379
 DZP  C9   CL    single    1.730  0.020  1.730
 DZP  C11  C12   aromatic  1.394  0.020  1.394
 DZP  C11  H11   single    0.930  0.020  1.080
 DZP  C13  C14   aromatic  1.396  0.020  1.396
 DZP  C14  H14   single    0.930  0.020  1.080
 DZP  N15  C17   single    1.444  0.020  1.444
 DZP  C17  C18   single    1.516  0.020  1.516
 DZP  C17  H171  single    0.970  0.020  1.090
 DZP  C17  H172  single    0.970  0.020  1.090
 DZP  C18  N2    single    1.368  0.020  1.368
 DZP  C18  O1    double    1.214  0.020  1.214
 DZP  C20  N2    single    1.458  0.020  1.458
 DZP  C20  H201  single    0.970  0.020  1.090
 DZP  C20  H202  single    0.970  0.020  1.090
 DZP  C20  H203  single    0.970  0.020  1.090

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
 DZP  H1    C1   C11   119.73  3.000
 DZP  H1    C1   C2    120.16  3.000
 DZP  C11   C1   C2    120.11  3.000
 DZP  H2    C2   C3    120.10  3.000
 DZP  H2    C2   C1    120.11  3.000
 DZP  C3    C2   C1    119.79  3.000
 DZP  H3    C3   C4    119.76  3.000
 DZP  H3    C3   C2    120.08  3.000
 DZP  C4    C3   C2    120.16  3.000
 DZP  H4    C4   C12   119.48  3.000
 DZP  H4    C4   C3    120.09  3.000
 DZP  C12   C4   C3    120.42  3.000
 DZP  N15   C5   C13   123.40  3.000
 DZP  N15   C5   C12   118.16  3.000
 DZP  C13   C5   C12   118.43  3.000
 DZP  N2    C6   C13   122.09  3.000
 DZP  N2    C6   C7    118.90  3.000
 DZP  C13   C6   C7    118.95  3.000
 DZP  H7    C7   C8    118.69  3.000
 DZP  H7    C7   C6    120.07  3.000
 DZP  C8    C7   C6    121.23  3.000
 DZP  H8    C8   C9    120.76  3.000
 DZP  H8    C8   C7    119.93  3.000
 DZP  C9    C8   C7    119.31  3.000
 DZP  CL    C9   C14   119.71  3.000
 DZP  CL    C9   C8    119.71  3.000
 DZP  C14   C9   C8    120.58  3.000
 DZP  H11   C11  C12   120.25  3.000
 DZP  H11   C11  C1    119.31  3.000
 DZP  C12   C11  C1    120.43  3.000
 DZP  C11   C12  C5    121.08  3.000
 DZP  C11   C12  C4    119.09  3.000
 DZP  C5    C12  C4    119.81  3.000
 DZP  C14   C13  C6    119.54  3.000
 DZP  C14   C13  C5    118.87  3.000
 DZP  C6    C13  C5    121.59  3.000
 DZP  H14   C14  C13   119.51  3.000
 DZP  H14   C14  C9    120.12  3.000
 DZP  C13   C14  C9    120.37  3.000
 DZP  C17   N15  C5    118.25  3.000
 DZP  H172  C17  H171  107.75  3.000
 DZP  H172  C17  C18   108.03  3.000
 DZP  H171  C17  C18   109.98  3.000
 DZP  H172  C17  N15   109.18  3.000
 DZP  H171  C17  N15   112.59  3.000
 DZP  C18   C17  N15   109.20  3.000
 DZP  O1    C18  N2    121.89  3.000
 DZP  O1    C18  C17   122.71  3.000
 DZP  N2    C18  C17   115.37  3.000
 DZP  C20   N2   C18   117.87  3.000
 DZP  C20   N2   C6    118.39  3.000
 DZP  C18   N2   C6    122.75  3.000
 DZP  H203  C20  H202  108.96  3.000
 DZP  H203  C20  H201  108.25  3.000
 DZP  H202  C20  H201  108.55  3.000
 DZP  H203  C20  N2    109.17  3.000
 DZP  H202  C20  N2    112.20  3.000
 DZP  H201  C20  N2    109.63  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
 DZP  CONST_01  C4   C3   C2   C1     0.00  0.0  0
 DZP  CONST_02  C4   C12  C11  C1     0.00  0.0  0
 DZP  CONST_03  C12  C11  C1   C2     0.00  0.0  0
 DZP  CONST_04  C12  C4   C3   C2     0.00  0.0  0
 DZP  CONST_05  C11  C1   C2   C3     0.00  0.0  0
 DZP  CONST_06  C11  C12  C4   C3     0.00  0.0  0
 DZP  CONST_07  C9   C8   C7   C6     0.00  0.0  0
 DZP  CONST_08  C14  C9   C8   C7     0.00  0.0  0
 DZP  CONST_09  C13  C14  C9   C8     0.00  0.0  0
 DZP  CONST_10  C5   C12  C11  C1   180.00  0.0  0
 DZP  CONST_11  C5   C12  C4   C3   180.00  0.0  0
 DZP  CONST_12  CL   C9   C8   C7   180.00  0.0  0
 DZP  CONST_13  CL   C9   C14  C13  180.00  0.0  0
 DZP  CONST_14  H3   C3   C2   C1   180.00  0.0  0
 DZP  CONST_15  H11  C11  C1   C2   180.00  0.0  0
 DZP  CONST_16  H4   C4   C3   C2   180.00  0.0  0
 DZP  CONST_17  H1   C1   C2   C3   180.00  0.0  0
 DZP  CONST_18  H2   C2   C3   C4   180.00  0.0  0
 DZP  CONST_19  H8   C8   C7   C6   180.00  0.0  0
 DZP  CONST_20  H14  C14  C9   C8   180.00  0.0  0
 DZP  CONST_21  H7   C7   C8   C9   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
 DZP  plan-1  C1   0.020
 DZP  plan-1  C2   0.020
 DZP  plan-1  C3   0.020
 DZP  plan-1  C4   0.020
 DZP  plan-1  C5   0.020
 DZP  plan-1  C11  0.020
 DZP  plan-1  C12  0.020
 DZP  plan-1  H1   0.020
 DZP  plan-1  H2   0.020
 DZP  plan-1  H3   0.020
 DZP  plan-1  H4   0.020
 DZP  plan-1  H11  0.020
 DZP  plan-2  C5   0.020
 DZP  plan-2  C6   0.020
 DZP  plan-2  C7   0.020
 DZP  plan-2  C8   0.020
 DZP  plan-2  C9   0.020
 DZP  plan-2  C13  0.020
 DZP  plan-2  C14  0.020
 DZP  plan-2  N2   0.020
 DZP  plan-2  CL   0.020
 DZP  plan-2  H7   0.020
 DZP  plan-2  H8   0.020
 DZP  plan-2  H14  0.020
 DZP  plan-3  C6   0.020
 DZP  plan-3  C17  0.020
 DZP  plan-3  C18  0.020
 DZP  plan-3  N2   0.020
 DZP  plan-3  O1   0.020
 DZP  plan-3  C20  0.020

