# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 13:20:57 2021
#   Inital geometry file: a 93 line input string
#   Ligand name: N-(2-cyclohexylethyl)-3,5-dimethyl-1,2-oxazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1onc(C)c1C(=O)NCCC2CCCCC2
#
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
 WMV  WMV  N-(2-cyclohexylethyl)-3,5-dimethyl-1,2-oxazole-4-carboxamide  ligand  40  18  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_WMV
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
 WMV  C13  C  CH1   0  -0.216  -32.8342  31.2905  -23.9186
 WMV  C15  C  CH2   0  -0.449  -34.7554  30.1001  -25.0609
 WMV  C17  C  CH2   0  -0.444  -34.4476  32.6077  -25.3559
 WMV  C02  C  CR5   0   0.293  -27.0433  28.1724  -24.3899
 WMV  C05  C  CR5   0   0.474  -25.8186  29.6156  -25.5049
 WMV  C06  C  CH3   0  -0.747  -25.1412  30.7015  -26.2485
 WMV  C07  C  CR5   0  -0.326  -27.0610  29.4835  -24.9548
 WMV  C08  C  C     0   0.477  -28.1222  30.5040  -25.0408
 WMV  C12  C  CH2   0  -0.450  -31.5799  30.4251  -24.0309
 WMV  C14  C  CH2   0  -0.444  -34.0920  30.4201  -23.7273
 WMV  C16  C  CH2   0  -0.426  -35.2964  31.3795  -25.7163
 WMV  C18  C  CH2   0  -0.446  -32.9906  32.2177  -25.1385
 WMV  N03  N  N     0  -0.176  -25.8933  27.6022  -24.5949
 WMV  N10  N  NH1   0  -0.658  -29.1339  30.3853  -24.1650
 WMV  O04  O  O     0  -0.333  -25.1301  28.5045  -25.2807
 WMV  O09  O  O     0  -0.490  -28.0593  31.3948  -25.8805
 WMV  H1   H  HCH1  0   0.221  -32.7245  31.9206  -23.0282
 WMV  H2   H  HCH2  0   0.229  -35.5614  29.3756  -24.9261
 WMV  H3   H  HCH2  0   0.216  -34.0289  29.6153  -25.7203
 WMV  H4   H  HCH2  0   0.215  -34.8297  33.0759  -24.4433
 WMV  H5   H  HCH2  0   0.228  -34.5296  33.3647  -26.1385
 WMV  H6   H  HCH3  0   0.281  -27.8204  26.3944  -23.5188
 WMV  H7   H  HCH3  0   0.265  -28.3049  27.8628  -22.6870
 WMV  H8   H  HCH3  0   0.267  -29.0485  27.4435  -24.2325
 WMV  H9   H  HCH3  0   0.266  -24.1051  30.4421  -26.4547
 WMV  H10  H  HCH3  0   0.274  -25.6489  30.8946  -27.1919
 WMV  H11  H  HCH3  0   0.271  -25.1610  31.6276  -25.6756
 WMV  H14  H  HCH2  0   0.225  -31.6598  29.7651  -24.9018
 WMV  H15  H  HCH2  0   0.228  -31.5134  29.7752  -23.1516
 WMV  H16  H  HCH2  0   0.226  -33.8281  29.5020  -23.1953
 WMV  H17  H  HCH2  0   0.223  -34.8127  30.9397  -23.0888
 WMV  H18  H  HCH2  0   0.219  -36.3304  31.5471  -25.4049
 WMV  H19  H  HCH2  0   0.218  -35.3213  31.2513  -26.8013
 WMV  H20  H  HCH2  0   0.214  -32.6195  31.7135  -26.0389
 WMV  H21  H  HCH2  0   0.233  -32.3702  33.1086  -25.0170
 WMV  H22  H  HNH1  0   0.405  -29.0605  29.7089  -23.4236
 WMV  C11  C  CH2   0  -0.262  -30.2998  31.2431  -24.1406
 WMV  C01  C  CH3   0  -0.789  -28.1145  27.4307  -23.6708
 WMV  H12  H  HCH2  0   0.235  -30.2308  31.9402  -23.2989
 WMV  H13  H  HCH2  0   0.251  -30.2948  31.8413  -25.0495

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
 WMV  O09  C08  double    1.226  0.020  1.226
 WMV  C17  C18  single    1.524  0.020  1.524
 WMV  C17  C16  single    1.536  0.020  1.536
 WMV  C18  C13  single    1.540  0.020  1.540
 WMV  C16  C15  single    1.536  0.020  1.536
 WMV  C08  C07  single    1.475  0.020  1.475
 WMV  C08  N10  single    1.343  0.020  1.343
 WMV  C01  C02  single    1.488  0.020  1.488
 WMV  C07  C02  aromatic  1.428  0.020  1.428
 WMV  C07  C05  aromatic  1.365  0.020  1.365
 WMV  C02  N03  aromatic  1.300  0.020  1.300
 WMV  C05  C06  single    1.480  0.020  1.480
 WMV  C05  O04  aromatic  1.326  0.020  1.326
 WMV  N03  O04  aromatic  1.366  0.020  1.366
 WMV  C11  N10  single    1.448  0.020  1.448
 WMV  C11  C12  single    1.523  0.020  1.523
 WMV  C13  C12  single    1.528  0.020  1.528
 WMV  C13  C14  single    1.541  0.020  1.541
 WMV  C15  C14  single    1.523  0.020  1.523
 WMV  C13  H1   single    0.970  0.020  1.090
 WMV  C15  H2   single    0.970  0.020  1.090
 WMV  C15  H3   single    0.970  0.020  1.090
 WMV  C17  H4   single    0.970  0.020  1.090
 WMV  C17  H5   single    0.970  0.020  1.090
 WMV  C01  H6   single    0.970  0.020  1.090
 WMV  C01  H7   single    0.970  0.020  1.090
 WMV  C01  H8   single    0.970  0.020  1.090
 WMV  C06  H9   single    0.970  0.020  1.090
 WMV  C06  H10  single    0.970  0.020  1.090
 WMV  C06  H11  single    0.970  0.020  1.090
 WMV  C11  H12  single    0.970  0.020  1.090
 WMV  C11  H13  single    0.970  0.020  1.090
 WMV  C12  H14  single    0.970  0.020  1.090
 WMV  C12  H15  single    0.970  0.020  1.090
 WMV  C14  H16  single    0.970  0.020  1.090
 WMV  C14  H17  single    0.970  0.020  1.090
 WMV  C16  H18  single    0.970  0.020  1.090
 WMV  C16  H19  single    0.970  0.020  1.090
 WMV  C18  H20  single    0.970  0.020  1.090
 WMV  C18  H21  single    0.970  0.020  1.090
 WMV  N10  H22  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
 WMV  H1   C13  C18  107.90  3.000
 WMV  H1   C13  C14  107.79  3.000
 WMV  C18  C13  C14  110.82  3.000
 WMV  H1   C13  C12  107.64  3.000
 WMV  C14  C13  C12  111.05  3.000
 WMV  C18  C13  C12  111.47  3.000
 WMV  H3   C15  H2   105.69  3.000
 WMV  H3   C15  C16  110.23  3.000
 WMV  H2   C15  C16  110.20  3.000
 WMV  H3   C15  C14  109.35  3.000
 WMV  H2   C15  C14  110.65  3.000
 WMV  C16  C15  C14  110.61  3.000
 WMV  H5   C17  H4   105.96  3.000
 WMV  H5   C17  C18  110.57  3.000
 WMV  H4   C17  C18  108.92  3.000
 WMV  H5   C17  C16  110.16  3.000
 WMV  H4   C17  C16  110.17  3.000
 WMV  C18  C17  C16  110.93  3.000
 WMV  N03  C02  C07  110.57  3.000
 WMV  N03  C02  C01  119.63  3.000
 WMV  C07  C02  C01  129.79  3.000
 WMV  O04  C05  C07  108.87  3.000
 WMV  O04  C05  C06  117.52  3.000
 WMV  C07  C05  C06  133.62  3.000
 WMV  H11  C06  H10  107.25  3.000
 WMV  H11  C06  H9   108.65  3.000
 WMV  H10  C06  H9   108.79  3.000
 WMV  H11  C06  C05  110.56  3.000
 WMV  H10  C06  C05  110.62  3.000
 WMV  H9   C06  C05  110.86  3.000
 WMV  C08  C07  C05  124.37  3.000
 WMV  C05  C07  C02  103.71  3.000
 WMV  C08  C07  C02  131.87  3.000
 WMV  O09  C08  N10  123.33  3.000
 WMV  N10  C08  C07  116.28  3.000
 WMV  O09  C08  C07  120.39  3.000
 WMV  H15  C12  H14  106.56  3.000
 WMV  H15  C12  C11  108.99  3.000
 WMV  H14  C12  C11  109.12  3.000
 WMV  H15  C12  C13  109.08  3.000
 WMV  H14  C12  C13  109.86  3.000
 WMV  C11  C12  C13  113.02  3.000
 WMV  H17  C14  H16  105.89  3.000
 WMV  H17  C14  C15  108.89  3.000
 WMV  H16  C14  C15  110.78  3.000
 WMV  H17  C14  C13  109.98  3.000
 WMV  H16  C14  C13  109.73  3.000
 WMV  C15  C14  C13  111.42  3.000
 WMV  H19  C16  H18  106.22  3.000
 WMV  H19  C16  C17  109.84  3.000
 WMV  H18  C16  C17  109.48  3.000
 WMV  H19  C16  C15  109.51  3.000
 WMV  H18  C16  C15  109.84  3.000
 WMV  C17  C16  C15  111.79  3.000
 WMV  H21  C18  H20  105.90  3.000
 WMV  H21  C18  C17  110.49  3.000
 WMV  H20  C18  C17  108.91  3.000
 WMV  H21  C18  C13  110.19  3.000
 WMV  H20  C18  C13  109.83  3.000
 WMV  C17  C18  C13  111.35  3.000
 WMV  O04  N03  C02  106.48  3.000
 WMV  H22  N10  C11  116.40  3.000
 WMV  H22  N10  C08  119.00  3.000
 WMV  C11  N10  C08  124.41  3.000
 WMV  N03  O04  C05  110.37  3.000
 WMV  H13  C11  H12  106.97  3.000
 WMV  H13  C11  N10  107.94  3.000
 WMV  H12  C11  N10  109.84  3.000
 WMV  H13  C11  C12  111.05  3.000
 WMV  H12  C11  C12  109.84  3.000
 WMV  N10  C11  C12  111.09  3.000
 WMV  H8   C01  H7   108.08  3.000
 WMV  H8   C01  H6   108.35  3.000
 WMV  H7   C01  H6   107.36  3.000
 WMV  H8   C01  C02  111.22  3.000
 WMV  H7   C01  C02  111.34  3.000
 WMV  H6   C01  C02  110.34  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
 WMV  CONST_01  O04  C05  C07  C02     0.00   0.0  0
 WMV  CONST_02  C05  O04  N03  C02     0.00   0.0  0
 WMV  CONST_03  N03  C02  C07  C05     0.00   0.0  0
 WMV  CONST_04  O04  N03  C02  C07     0.00   0.0  0
 WMV  CONST_05  N03  O04  C05  C07     0.00   0.0  0
 WMV  CONST_06  C05  C07  C02  C01   180.00   0.0  0
 WMV  CONST_07  O04  N03  C02  C01   180.00   0.0  0
 WMV  CONST_08  C06  C05  C07  C02   180.00   0.0  0
 WMV  CONST_09  N03  O04  C05  C06   180.00   0.0  0
 WMV  CONST_10  N03  C02  C07  C08   180.00   0.0  0
 WMV  CONST_11  O04  C05  C07  C08   180.00   0.0  0
 WMV  CONST_12  C11  N10  C08  C07   180.00   0.0  0
 WMV  CONST_13  H22  N10  C08  C07     0.00   0.0  0
 WMV  CONST_14  O09  C08  N10  C11     0.00   0.0  0
 WMV  Var_01    C16  C17  C18  C13   -64.87  30.0  1
 WMV  Var_02    C16  C15  C14  C13   -65.27  30.0  1
 WMV  Var_03    C18  C17  C16  C15    30.99  30.0  1
 WMV  Var_04    C14  C15  C16  C17    31.03  30.0  1
 WMV  Var_05    O09  C08  C07  C02  -159.11  30.0  2
 WMV  Var_06    H6   C01  C02  C07   170.64  30.0  2
 WMV  Var_07    H9   C06  C05  C07   175.59  30.0  2
 WMV  Var_08    N10  C11  C12  C13   176.61  30.0  2
 WMV  Var_09    C12  C11  N10  C08   132.90  30.0  2

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
 WMV  chir_01  C13  C18  C12  C14  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
 WMV  plan-1  C02  0.020
 WMV  plan-1  C05  0.020
 WMV  plan-1  C06  0.020
 WMV  plan-1  C07  0.020
 WMV  plan-1  C08  0.020
 WMV  plan-1  N03  0.020
 WMV  plan-1  O04  0.020
 WMV  plan-1  C01  0.020
 WMV  plan-2  C07  0.020
 WMV  plan-2  C08  0.020
 WMV  plan-2  N10  0.020
 WMV  plan-2  O09  0.020
 WMV  plan-2  H22  0.020
 WMV  plan-2  C11  0.020

