# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 13:20:02 2021
#   Inital geometry file: a 68 line input string
#   Ligand name: N-[(5-bromo-2-methoxyphenyl)methyl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(Br)cc1CNC(C)=O
#
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
 WKV  WKV  N-[(5-bromo-2-methoxyphenyl)methyl]acetamide  ligand  26  14  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_WKV
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
 WKV  C10  C   CH2   0  -0.311  -31.9024  21.5802   0.6401
 WKV  C01  C   CH3   0  -0.437  -35.7223  20.8945   2.0547
 WKV  C03  C   CR6   0   0.373  -34.3814  21.6017   0.2244
 WKV  C04  C   CR16  0  -0.379  -35.4882  21.8361  -0.5833
 WKV  C05  C   CR16  0  -0.228  -35.3239  22.3120  -1.8789
 WKV  C06  C   CR6   0  -0.126  -34.0494  22.5474  -2.3547
 WKV  C08  C   CR16  0  -0.250  -32.9364  22.3169  -1.5545
 WKV  C09  C   CR6   0  -0.015  -33.0873  21.8473  -0.2621
 WKV  C12  C   C     0   0.514  -30.1069  23.1605   0.1193
 WKV  C14  C   CH3   0  -0.776  -28.7715  23.3326  -0.5583
 WKV  N11  N   NH1   0  -0.631  -30.6298  21.9205   0.0634
 WKV  O02  O   O2    0  -0.466  -34.4505  21.1383   1.4845
 WKV  O13  O   O     0  -0.496  -30.6758  24.0888   0.6764
 WKV  BR7  BR  BR    0  -0.061  -33.8074  23.1923  -4.1162
 WKV  H1   H   HCH2  0   0.263  -32.0245  22.1252   1.5777
 WKV  H2   H   HCH2  0   0.276  -31.8743  20.5215   0.9029
 WKV  H3   H   HCH3  0   0.263  -35.5431  20.5449   3.0680
 WKV  H4   H   HCH3  0   0.232  -36.3289  21.8024   2.0969
 WKV  H5   H   HCH3  0   0.232  -36.2724  20.1245   1.5080
 WKV  H6   H   HCR6  0   0.291  -36.4925  21.6533  -0.2276
 WKV  H7   H   HCR6  0   0.280  -36.1975  22.4881  -2.4919
 WKV  H8   H   HCR6  0   0.263  -31.9420  22.4996  -1.9397
 WKV  H9   H   HCH3  0   0.268  -28.8788  24.0302  -1.3893
 WKV  H10  H   HCH3  0   0.266  -28.0638  23.7715   0.1442
 WKV  H11  H   HCH3  0   0.250  -28.3507  22.4049  -0.9408
 WKV  H12  H   HNH1  0   0.407  -30.1310  21.2012  -0.4328

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
 WKV  BR7  C06  single    1.891  0.020  1.891
 WKV  C06  C05  aromatic  1.381  0.020  1.381
 WKV  C06  C08  aromatic  1.390  0.020  1.390
 WKV  C05  C04  aromatic  1.390  0.020  1.390
 WKV  C08  C09  aromatic  1.383  0.020  1.383
 WKV  C04  C03  aromatic  1.390  0.020  1.390
 WKV  C14  C12  single    1.507  0.020  1.507
 WKV  C09  C03  aromatic  1.404  0.020  1.404
 WKV  C09  C10  single    1.513  0.020  1.513
 WKV  N11  C12  single    1.347  0.020  1.347
 WKV  N11  C10  single    1.438  0.020  1.438
 WKV  C03  O02  single    1.344  0.020  1.344
 WKV  C12  O13  double    1.223  0.020  1.223
 WKV  O02  C01  single    1.415  0.020  1.415
 WKV  C10  H1   single    0.970  0.020  1.090
 WKV  C10  H2   single    0.970  0.020  1.090
 WKV  C01  H3   single    0.970  0.020  1.090
 WKV  C01  H4   single    0.970  0.020  1.090
 WKV  C01  H5   single    0.970  0.020  1.090
 WKV  C04  H6   single    0.930  0.020  1.080
 WKV  C05  H7   single    0.930  0.020  1.080
 WKV  C08  H8   single    0.930  0.020  1.080
 WKV  C14  H9   single    0.970  0.020  1.090
 WKV  C14  H10  single    0.970  0.020  1.090
 WKV  C14  H11  single    0.970  0.020  1.090
 WKV  N11  H12  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
 WKV  H2   C10  H1   106.29  3.000
 WKV  H2   C10  N11  107.66  3.000
 WKV  H1   C10  N11  108.99  3.000
 WKV  H2   C10  C09  109.57  3.000
 WKV  H1   C10  C09  109.67  3.000
 WKV  N11  C10  C09  114.34  3.000
 WKV  H5   C01  H4   108.99  3.000
 WKV  H5   C01  H3   108.83  3.000
 WKV  H4   C01  H3   108.83  3.000
 WKV  H5   C01  O02  111.85  3.000
 WKV  H4   C01  O02  111.80  3.000
 WKV  H3   C01  O02  106.43  3.000
 WKV  O02  C03  C09  115.62  3.000
 WKV  O02  C03  C04  124.18  3.000
 WKV  C09  C03  C04  120.20  3.000
 WKV  H6   C04  C05  118.32  3.000
 WKV  H6   C04  C03  121.34  3.000
 WKV  C05  C04  C03  120.35  3.000
 WKV  H7   C05  C06  121.50  3.000
 WKV  H7   C05  C04  119.25  3.000
 WKV  C06  C05  C04  119.25  3.000
 WKV  BR7  C06  C08  119.36  3.000
 WKV  C08  C06  C05  120.83  3.000
 WKV  BR7  C06  C05  119.82  3.000
 WKV  H8   C08  C09  119.36  3.000
 WKV  H8   C08  C06  120.19  3.000
 WKV  C09  C08  C06  120.45  3.000
 WKV  C08  C09  C03  118.92  3.000
 WKV  C03  C09  C10  118.96  3.000
 WKV  C08  C09  C10  122.11  3.000
 WKV  O13  C12  N11  122.49  3.000
 WKV  O13  C12  C14  122.02  3.000
 WKV  N11  C12  C14  115.49  3.000
 WKV  H11  C14  H10  108.60  3.000
 WKV  H11  C14  H9   108.40  3.000
 WKV  H10  C14  H9   107.31  3.000
 WKV  H11  C14  C12  113.79  3.000
 WKV  H10  C14  C12  109.37  3.000
 WKV  H9   C14  C12  109.18  3.000
 WKV  H12  N11  C12  119.08  3.000
 WKV  H12  N11  C10  117.87  3.000
 WKV  C12  N11  C10  123.01  3.000
 WKV  C03  O02  C01  118.90  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
 WKV  CONST_01  C06  C05  C04  C03     0.00   0.0  0
 WKV  CONST_02  C06  C08  C09  C03     0.00   0.0  0
 WKV  CONST_03  C08  C06  C05  C04     0.00   0.0  0
 WKV  CONST_04  C08  C09  C03  C04     0.00   0.0  0
 WKV  CONST_05  C09  C08  C06  C05     0.00   0.0  0
 WKV  CONST_06  C09  C03  C04  C05     0.00   0.0  0
 WKV  CONST_07  C06  C08  C09  C10   180.00   0.0  0
 WKV  CONST_08  C04  C03  C09  C10   180.00   0.0  0
 WKV  CONST_09  BR7  C06  C05  C04   180.00   0.0  0
 WKV  CONST_10  O02  C03  C04  C05   180.00   0.0  0
 WKV  CONST_11  O02  C03  C09  C08   180.00   0.0  0
 WKV  CONST_12  BR7  C06  C08  C09   180.00   0.0  0
 WKV  CONST_13  H7   C05  C04  C03   180.00   0.0  0
 WKV  CONST_14  H8   C08  C09  C03   180.00   0.0  0
 WKV  CONST_15  H6   C04  C05  C06   180.00   0.0  0
 WKV  CONST_16  C14  C12  N11  C10   180.00   0.0  0
 WKV  CONST_17  O13  C12  N11  C10     0.00   0.0  0
 WKV  CONST_18  H12  N11  C12  C14     0.00   0.0  0
 WKV  Var_01    C04  C03  O02  C01    -1.44  30.0  2
 WKV  Var_02    N11  C10  C09  C03  -177.42  30.0  2
 WKV  Var_03    C12  N11  C10  C09    85.63  30.0  1
 WKV  Var_04    H3   C01  O02  C03  -179.15  30.0  3
 WKV  Var_05    H9   C14  C12  N11   116.31  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
 WKV  plan-1  C10  0.020
 WKV  plan-1  C03  0.020
 WKV  plan-1  C04  0.020
 WKV  plan-1  C05  0.020
 WKV  plan-1  C06  0.020
 WKV  plan-1  C08  0.020
 WKV  plan-1  C09  0.020
 WKV  plan-1  O02  0.020
 WKV  plan-1  BR7  0.020
 WKV  plan-1  H6   0.020
 WKV  plan-1  H7   0.020
 WKV  plan-1  H8   0.020
 WKV  plan-2  C10  0.020
 WKV  plan-2  C12  0.020
 WKV  plan-2  C14  0.020
 WKV  plan-2  N11  0.020
 WKV  plan-2  O13  0.020
 WKV  plan-2  H12  0.020

