# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 11:36:42 2022
#   Inital geometry file: a 103 line input string
#   Ligand name: 3-chloranyl-~{N}-[2-oxidanylidene-2-[[(1~{S})-1-phenylethyl]amino]ethyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](NC(=O)CNC(=O)c1cccc(Cl)c1)c2ccccc2
#
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
 7ZQ  7ZQ  "3-chloranyl-N-[2-oxidanylidene-2-[[(1S)-1-phenylethyl]amino]ethyl]benzamide"
  ligand  39  22  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_7ZQ
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
 7ZQ  C10  C   CH1   0  -0.143  134.9665  134.1996  145.3773
 7ZQ  C11  C   CH3   0  -0.672  135.3122  135.4242  144.5376
 7ZQ  C12  C   CR6   0   0.149  135.7381  132.9845  144.9049
 7ZQ  C13  C   CR16  0  -0.303  137.0577  132.7721  145.2935
 7ZQ  C14  C   CR16  0  -0.239  137.7667  131.6777  144.8179
 7ZQ  C15  C   CR16  0  -0.269  137.1666  130.7808  143.9428
 7ZQ  C16  C   CR16  0  -0.240  135.8514  130.9867  143.5487
 7ZQ  C17  C   CR16  0  -0.312  135.1445  132.0813  144.0296
 7ZQ  C1   C   CR16  0  -0.244  135.7720  130.0992  153.1021
 7ZQ  C2   C   CR16  0  -0.210  136.3812  128.9152  152.7153
 7ZQ  C3   C   CR6   0  -0.022  136.9276  128.8300  151.4433
 7ZQ  C4   C   CR16  0  -0.228  136.8764  129.8956  150.5637
 7ZQ  C5   C   CR6   0  -0.039  136.2479  131.0752  150.9537
 7ZQ  C6   C   CR16  0  -0.281  135.7002  131.1754  152.2297
 7ZQ  C7   C   C     0   0.546  136.2327  132.2004  149.9689
 7ZQ  C8   C   CH2   0  -0.429  135.1328  134.1896  149.1693
 7ZQ  N1   N   NH1   0  -0.636  135.2475  133.1051  150.1020
 7ZQ  N2   N   NH1   0  -0.637  135.2141  134.4980  146.7741
 7ZQ  O1   O   O     0  -0.472  137.0821  132.2884  149.0946
 7ZQ  O2   O   O     0  -0.478  134.1336  132.6899  147.5800
 7ZQ  H1   H   HCH1  0   0.258  133.8996  133.9921  145.2569
 7ZQ  H2   H   HCH3  0   0.245  134.7216  136.2874  144.8470
 7ZQ  H3   H   HCH3  0   0.234  136.3700  135.6785  144.6284
 7ZQ  H4   H   HCH3  0   0.249  135.1041  135.2304  143.4866
 7ZQ  H5   H   HCR6  0   0.244  137.5383  133.4596  145.9794
 7ZQ  H6   H   HCR6  0   0.251  138.7907  131.5233  145.1335
 7ZQ  H7   H   HCR6  0   0.252  137.7188  129.9256  143.5750
 7ZQ  H8   H   HCR6  0   0.251  135.3715  130.2910  142.8721
 7ZQ  H9   H   HCR6  0   0.247  134.1150  132.2316  143.7241
 7ZQ  H10  H   HCR6  0   0.275  135.3540  130.1823  154.0962
 7ZQ  H11  H   HCR6  0   0.286  136.4332  128.0754  153.3948
 7ZQ  H12  H   HCR6  0   0.281  137.3156  129.8130  149.5788
 7ZQ  H13  H   HCR6  0   0.268  135.2380  132.0933  152.5688
 7ZQ  H14  H   HCH2  0   0.271  136.0450  134.7894  149.1636
 7ZQ  H15  H   HCH2  0   0.302  134.3278  134.8421  149.5109
 7ZQ  H16  H   HNH1  0   0.414  134.4663  132.9164  150.7077
 7ZQ  H17  H   HNH1  0   0.404  135.8091  135.2811  146.9957
 7ZQ  C9   C   C     0   0.546  134.7872  133.7015  147.7654
 7ZQ  CL1  CL  CL    0  -0.120  137.6979  127.3605  150.9446

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
 7ZQ  C16  C15  aromatic  1.388  0.020  1.388
 7ZQ  C16  C17  aromatic  1.389  0.020  1.389
 7ZQ  C15  C14  aromatic  1.389  0.020  1.389
 7ZQ  C17  C12  aromatic  1.391  0.020  1.391
 7ZQ  C14  C13  aromatic  1.388  0.020  1.388
 7ZQ  C12  C13  aromatic  1.392  0.020  1.392
 7ZQ  C12  C10  single    1.515  0.020  1.515
 7ZQ  C11  C10  single    1.525  0.020  1.525
 7ZQ  C10  N2   single    1.450  0.020  1.450
 7ZQ  N2   C9   single    1.341  0.020  1.341
 7ZQ  C9   O2   double    1.219  0.020  1.219
 7ZQ  C9   C8   single    1.526  0.020  1.526
 7ZQ  C8   N1   single    1.435  0.020  1.435
 7ZQ  N1   C7   single    1.344  0.020  1.344
 7ZQ  O1   C7   double    1.222  0.020  1.222
 7ZQ  C7   C5   single    1.495  0.020  1.495
 7ZQ  C5   C4   aromatic  1.392  0.020  1.392
 7ZQ  C5   C6   aromatic  1.392  0.020  1.392
 7ZQ  C4   C3   aromatic  1.383  0.020  1.383
 7ZQ  C6   C1   aromatic  1.387  0.020  1.387
 7ZQ  C3   CL1  single    1.732  0.020  1.732
 7ZQ  C3   C2   aromatic  1.387  0.020  1.387
 7ZQ  C1   C2   aromatic  1.387  0.020  1.387
 7ZQ  C10  H1   single    0.970  0.020  1.090
 7ZQ  C11  H2   single    0.970  0.020  1.090
 7ZQ  C11  H3   single    0.970  0.020  1.090
 7ZQ  C11  H4   single    0.970  0.020  1.090
 7ZQ  C13  H5   single    0.930  0.020  1.080
 7ZQ  C14  H6   single    0.930  0.020  1.080
 7ZQ  C15  H7   single    0.930  0.020  1.080
 7ZQ  C16  H8   single    0.930  0.020  1.080
 7ZQ  C17  H9   single    0.930  0.020  1.080
 7ZQ  C1   H10  single    0.930  0.020  1.080
 7ZQ  C2   H11  single    0.930  0.020  1.080
 7ZQ  C4   H12  single    0.930  0.020  1.080
 7ZQ  C6   H13  single    0.930  0.020  1.080
 7ZQ  C8   H14  single    0.970  0.020  1.090
 7ZQ  C8   H15  single    0.970  0.020  1.090
 7ZQ  N1   H16  single    0.860  0.020  1.020
 7ZQ  N2   H17  single    0.860  0.020  1.020

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
 7ZQ  H1   C10  N2   108.17  3.000
 7ZQ  H1   C10  C12  108.09  3.000
 7ZQ  N2   C10  C12  112.25  3.000
 7ZQ  H1   C10  C11  108.24  3.000
 7ZQ  N2   C10  C11  109.06  3.000
 7ZQ  C12  C10  C11  110.92  3.000
 7ZQ  H4   C11  H3   107.88  3.000
 7ZQ  H4   C11  H2   108.13  3.000
 7ZQ  H3   C11  H2   108.47  3.000
 7ZQ  H4   C11  C10  110.20  3.000
 7ZQ  H3   C11  C10  111.16  3.000
 7ZQ  H2   C11  C10  110.89  3.000
 7ZQ  C17  C12  C13  118.77  3.000
 7ZQ  C13  C12  C10  121.21  3.000
 7ZQ  C17  C12  C10  119.98  3.000
 7ZQ  H5   C13  C14  119.38  3.000
 7ZQ  H5   C13  C12  120.03  3.000
 7ZQ  C14  C13  C12  120.59  3.000
 7ZQ  H6   C14  C15  120.01  3.000
 7ZQ  H6   C14  C13  119.71  3.000
 7ZQ  C15  C14  C13  120.28  3.000
 7ZQ  H7   C15  C16  120.27  3.000
 7ZQ  H7   C15  C14  120.25  3.000
 7ZQ  C16  C15  C14  119.49  3.000
 7ZQ  H8   C16  C17  119.82  3.000
 7ZQ  H8   C16  C15  120.13  3.000
 7ZQ  C17  C16  C15  120.05  3.000
 7ZQ  H9   C17  C16  119.66  3.000
 7ZQ  H9   C17  C12  119.51  3.000
 7ZQ  C16  C17  C12  120.83  3.000
 7ZQ  H10  C1   C6   119.89  3.000
 7ZQ  H10  C1   C2   119.46  3.000
 7ZQ  C6   C1   C2   120.65  3.000
 7ZQ  H11  C2   C3   120.63  3.000
 7ZQ  H11  C2   C1   120.59  3.000
 7ZQ  C3   C2   C1   118.78  3.000
 7ZQ  CL1  C3   C4   119.15  3.000
 7ZQ  CL1  C3   C2   119.43  3.000
 7ZQ  C4   C3   C2   121.43  3.000
 7ZQ  H12  C4   C5   120.21  3.000
 7ZQ  H12  C4   C3   120.36  3.000
 7ZQ  C5   C4   C3   119.44  3.000
 7ZQ  C7   C5   C6   123.05  3.000
 7ZQ  C6   C5   C4   119.69  3.000
 7ZQ  C7   C5   C4   117.24  3.000
 7ZQ  H13  C6   C5   121.08  3.000
 7ZQ  H13  C6   C1   118.89  3.000
 7ZQ  C5   C6   C1   120.01  3.000
 7ZQ  O1   C7   N1   122.13  3.000
 7ZQ  O1   C7   C5   121.21  3.000
 7ZQ  N1   C7   C5   116.66  3.000
 7ZQ  H15  C8   H14  106.83  3.000
 7ZQ  H15  C8   N1   107.91  3.000
 7ZQ  H14  C8   N1   110.60  3.000
 7ZQ  H15  C8   C9   108.19  3.000
 7ZQ  H14  C8   C9   111.11  3.000
 7ZQ  N1   C8   C9   111.98  3.000
 7ZQ  H16  N1   C8   118.09  3.000
 7ZQ  H16  N1   C7   120.16  3.000
 7ZQ  C8   N1   C7   120.19  3.000
 7ZQ  H17  N2   C9   119.12  3.000
 7ZQ  H17  N2   C10  118.20  3.000
 7ZQ  C9   N2   C10  122.37  3.000
 7ZQ  O2   C9   N2   123.45  3.000
 7ZQ  O2   C9   C8   121.80  3.000
 7ZQ  N2   C9   C8   114.70  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
 7ZQ  CONST_01  C15  C16  C17  C12     0.00   0.0  0
 7ZQ  CONST_02  C15  C14  C13  C12     0.00   0.0  0
 7ZQ  CONST_03  C16  C15  C14  C13     0.00   0.0  0
 7ZQ  CONST_04  C16  C17  C12  C13     0.00   0.0  0
 7ZQ  CONST_05  C17  C16  C15  C14     0.00   0.0  0
 7ZQ  CONST_06  C17  C12  C13  C14     0.00   0.0  0
 7ZQ  CONST_07  C4   C5   C6   C1      0.00   0.0  0
 7ZQ  CONST_08  C4   C3   C2   C1      0.00   0.0  0
 7ZQ  CONST_09  C5   C4   C3   C2      0.00   0.0  0
 7ZQ  CONST_10  C5   C6   C1   C2      0.00   0.0  0
 7ZQ  CONST_11  C6   C5   C4   C3      0.00   0.0  0
 7ZQ  CONST_12  C6   C1   C2   C3      0.00   0.0  0
 7ZQ  CONST_13  C16  C17  C12  C10   180.00   0.0  0
 7ZQ  CONST_14  C14  C13  C12  C10   180.00   0.0  0
 7ZQ  CONST_15  C7   C5   C6   C1    180.00   0.0  0
 7ZQ  CONST_16  CL1  C3   C2   C1    180.00   0.0  0
 7ZQ  CONST_17  C7   C5   C4   C3    180.00   0.0  0
 7ZQ  CONST_18  CL1  C3   C4   C5    180.00   0.0  0
 7ZQ  CONST_19  H8   C16  C17  C12   180.00   0.0  0
 7ZQ  CONST_20  H6   C14  C13  C12   180.00   0.0  0
 7ZQ  CONST_21  H7   C15  C14  C13   180.00   0.0  0
 7ZQ  CONST_22  H9   C17  C12  C13   180.00   0.0  0
 7ZQ  CONST_23  H8   C16  C15  C14   180.00   0.0  0
 7ZQ  CONST_24  H9   C17  C16  C15   180.00   0.0  0
 7ZQ  CONST_25  H5   C13  C14  C15   180.00   0.0  0
 7ZQ  CONST_26  H6   C14  C15  C16   180.00   0.0  0
 7ZQ  CONST_27  H7   C15  C16  C17   180.00   0.0  0
 7ZQ  CONST_28  H5   C13  C12  C17   180.00   0.0  0
 7ZQ  CONST_29  H12  C4   C3   C2    180.00   0.0  0
 7ZQ  CONST_30  H13  C6   C1   C2    180.00   0.0  0
 7ZQ  CONST_31  H10  C1   C2   C3    180.00   0.0  0
 7ZQ  CONST_32  H13  C6   C5   C4    180.00   0.0  0
 7ZQ  CONST_33  H11  C2   C3   C4    180.00   0.0  0
 7ZQ  CONST_34  H10  C1   C6   C5    180.00   0.0  0
 7ZQ  CONST_35  H12  C4   C5   C6    180.00   0.0  0
 7ZQ  CONST_36  H11  C2   C1   C6    180.00   0.0  0
 7ZQ  CONST_37  C8   N1   C7   C5    180.00   0.0  0
 7ZQ  CONST_38  H16  N1   C7   C5      0.00   0.0  0
 7ZQ  CONST_39  O2   C9   N2   C10     0.00   0.0  0
 7ZQ  CONST_40  C8   C9   N2   C10   180.00   0.0  0
 7ZQ  CONST_41  O1   C7   N1   C8      0.00   0.0  0
 7ZQ  CONST_42  H17  N2   C9   C8      0.00   0.0  0
 7ZQ  CONST_43  H16  N1   C7   O1    180.00   0.0  0
 7ZQ  CONST_44  H17  N2   C9   O2    180.00   0.0  0
 7ZQ  Var_01    N1   C7   C5   C4    155.57  30.0  2
 7ZQ  Var_02    O1   C7   C5   C4    -24.80  30.0  2
 7ZQ  Var_03    N1   C7   C5   C6    -26.17  30.0  2
 7ZQ  Var_04    O1   C7   C5   C6    153.46  30.0  2
 7ZQ  Var_05    C9   C8   N1   C7     65.80  30.0  1
 7ZQ  Var_06    N2   C9   C8   N1   -152.50  30.0  2
 7ZQ  Var_07    O2   C9   C8   N1     29.94  30.0  2
 7ZQ  Var_08    H14  C8   N1   C7    -58.71  30.0  1
 7ZQ  Var_09    H15  C8   N1   C7   -175.24  30.0  1
 7ZQ  Var_10    H16  N1   C8   C9    -99.98  30.0  3
 7ZQ  Var_11    H14  C8   C9   N2    -28.26  30.0  3
 7ZQ  Var_12    H15  C8   C9   N2     88.71  30.0  3
 7ZQ  Var_13    H14  C8   C9   O2    154.18  30.0  3
 7ZQ  Var_14    H15  C8   C9   O2    -88.85  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 7ZQ  chir_01  C10  C12  C11  N2  positiv

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
 7ZQ  plan-1  C10  0.020
 7ZQ  plan-1  C12  0.020
 7ZQ  plan-1  C13  0.020
 7ZQ  plan-1  C14  0.020
 7ZQ  plan-1  C15  0.020
 7ZQ  plan-1  C16  0.020
 7ZQ  plan-1  C17  0.020
 7ZQ  plan-1  H5   0.020
 7ZQ  plan-1  H6   0.020
 7ZQ  plan-1  H7   0.020
 7ZQ  plan-1  H8   0.020
 7ZQ  plan-1  H9   0.020
 7ZQ  plan-2  C1   0.020
 7ZQ  plan-2  C2   0.020
 7ZQ  plan-2  C3   0.020
 7ZQ  plan-2  C4   0.020
 7ZQ  plan-2  C5   0.020
 7ZQ  plan-2  C6   0.020
 7ZQ  plan-2  C7   0.020
 7ZQ  plan-2  H10  0.020
 7ZQ  plan-2  H11  0.020
 7ZQ  plan-2  H12  0.020
 7ZQ  plan-2  H13  0.020
 7ZQ  plan-2  CL1  0.020
 7ZQ  plan-3  C5   0.020
 7ZQ  plan-3  C7   0.020
 7ZQ  plan-3  C8   0.020
 7ZQ  plan-3  N1   0.020
 7ZQ  plan-3  O1   0.020
 7ZQ  plan-3  H16  0.020
 7ZQ  plan-4  C10  0.020
 7ZQ  plan-4  C8   0.020
 7ZQ  plan-4  N2   0.020
 7ZQ  plan-4  O2   0.020
 7ZQ  plan-4  H17  0.020
 7ZQ  plan-4  C9   0.020

