# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 02:04:32 2020
#   Inital geometry file: a 88 line input string
#   Ligand name: ~{N}-cyclohexyl-2-phenoxy-ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(COc1ccccc1)NC2CCCCC2
#
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
 B0A  B0A  ~{N}-cyclohexyl-2-phenoxy-ethanamide  ligand  36  17  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_B0A
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
 B0A  N1   N  NH1   0  -0.645   1.4823   0.4035  -0.0236
 B0A  C4   C  CR6   0   0.384  -3.2044  -0.0691  -0.1521
 B0A  C5   C  CR16  0  -0.345  -4.1865  -0.8708  -0.7374
 B0A  C6   C  CR16  0  -0.240  -5.5244  -0.5619  -0.5707
 B0A  C7   C  CH2   0  -0.308  -0.8967   0.2908   0.2297
 B0A  C8   C  C     0   0.517   0.4163  -0.4030  -0.1026
 B0A  C10  C  CH2   0  -0.448   3.6882   1.0930  -0.7859
 B0A  C13  C  CH2   0  -0.440   4.9100  -0.9727   0.9176
 B0A  C1   C  CR16  0  -0.281  -5.9084   0.5473   0.1771
 B0A  C2   C  CR16  0  -0.241  -4.9301   1.3398   0.7547
 B0A  C3   C  CR16  0  -0.378  -3.5796   1.0428   0.5971
 B0A  O1   O  O2    0  -0.465  -1.9269  -0.4475  -0.3696
 B0A  O2   O  O     0  -0.485   0.4662  -1.5878  -0.3863
 B0A  C9   C  CH1   0  -0.050   2.8543  -0.0384  -0.1923
 B0A  C11  C  CH2   0  -0.437   5.1384   0.6620  -0.9807
 B0A  C12  C  CH2   0  -0.432   5.7473   0.1547   0.3223
 B0A  C14  C  CH2   0  -0.425   3.4607  -0.5394   1.1189
 B0A  H1   H  HNH1  0   0.400   1.3364   1.3674   0.2360
 B0A  H2   H  HCR6  0   0.263  -3.8904  -1.7362  -1.3176
 B0A  H3   H  HCR6  0   0.258  -6.2739  -1.1950  -1.0281
 B0A  H4   H  HCH2  0   0.265  -1.0045   0.3196   1.3220
 B0A  H5   H  HCH2  0   0.253  -0.8849   1.3285  -0.1228
 B0A  H6   H  HCH2  0   0.242   3.2519   1.4121  -1.7354
 B0A  H7   H  HCH2  0   0.219   3.6581   1.9580  -0.1118
 B0A  H8   H  HCH2  0   0.214   4.9370  -1.8388   0.2466
 B0A  H9   H  HCH2  0   0.233   5.3358  -1.3028   1.8676
 B0A  H10  H  HCR6  0   0.254  -6.9553   0.7876   0.3050
 B0A  H11  H  HCR6  0   0.260  -5.2092   2.2081   1.3377
 B0A  H12  H  HCR6  0   0.280  -2.8448   1.6865   1.0615
 B0A  H13  H  HCH1  0   0.237   2.8426  -0.8671  -0.9063
 B0A  H14  H  HCH2  0   0.215   5.1835  -0.1304  -1.7356
 B0A  H15  H  HCH2  0   0.234   5.7216   1.4972  -1.3746
 B0A  H16  H  HCH2  0   0.211   5.8026   0.9802   1.0406
 B0A  H17  H  HCH2  0   0.230   6.7729  -0.1822   0.1549
 B0A  H18  H  HCH2  0   0.236   2.8630  -1.3685   1.5055
 B0A  H19  H  HCH2  0   0.214   3.4127   0.2633   1.8628

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
 B0A  C11  C12  single    1.525  0.020  1.525
 B0A  C11  C10  single    1.525  0.020  1.525
 B0A  C12  C13  single    1.525  0.020  1.525
 B0A  C10  C9   single    1.526  0.020  1.526
 B0A  C13  C14  single    1.526  0.020  1.526
 B0A  C9   C14  single    1.529  0.020  1.529
 B0A  C9   N1   single    1.451  0.020  1.451
 B0A  N1   C8   single    1.339  0.020  1.339
 B0A  O2   C8   double    1.219  0.020  1.219
 B0A  C8   C7   single    1.522  0.020  1.522
 B0A  C7   O1   single    1.402  0.020  1.402
 B0A  O1   C4   single    1.350  0.020  1.350
 B0A  C4   C5   aromatic  1.396  0.020  1.396
 B0A  C4   C3   aromatic  1.392  0.020  1.392
 B0A  C5   C6   aromatic  1.383  0.020  1.383
 B0A  C3   C2   aromatic  1.392  0.020  1.392
 B0A  C6   C1   aromatic  1.392  0.020  1.392
 B0A  C2   C1   aromatic  1.385  0.020  1.385
 B0A  N1   H1   single    0.860  0.020  1.020
 B0A  C5   H2   single    0.930  0.020  1.080
 B0A  C6   H3   single    0.930  0.020  1.080
 B0A  C7   H4   single    0.970  0.020  1.090
 B0A  C7   H5   single    0.970  0.020  1.090
 B0A  C10  H6   single    0.970  0.020  1.090
 B0A  C10  H7   single    0.970  0.020  1.090
 B0A  C13  H8   single    0.970  0.020  1.090
 B0A  C13  H9   single    0.970  0.020  1.090
 B0A  C1   H10  single    0.930  0.020  1.080
 B0A  C2   H11  single    0.930  0.020  1.080
 B0A  C3   H12  single    0.930  0.020  1.080
 B0A  C9   H13  single    0.970  0.020  1.090
 B0A  C11  H14  single    0.970  0.020  1.090
 B0A  C11  H15  single    0.970  0.020  1.090
 B0A  C12  H16  single    0.970  0.020  1.090
 B0A  C12  H17  single    0.970  0.020  1.090
 B0A  C14  H18  single    0.970  0.020  1.090
 B0A  C14  H19  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
 B0A  H1   N1   C9   117.23  3.000
 B0A  H1   N1   C8   118.40  3.000
 B0A  C9   N1   C8   124.21  3.000
 B0A  O1   C4   C3   124.44  3.000
 B0A  C3   C4   C5   119.65  3.000
 B0A  O1   C4   C5   115.91  3.000
 B0A  H2   C5   C6   120.49  3.000
 B0A  H2   C5   C4   119.41  3.000
 B0A  C6   C5   C4   120.10  3.000
 B0A  H3   C6   C1   120.14  3.000
 B0A  H3   C6   C5   119.22  3.000
 B0A  C1   C6   C5   120.64  3.000
 B0A  H5   C7   H4   107.23  3.000
 B0A  H5   C7   O1   111.65  3.000
 B0A  H4   C7   O1   111.53  3.000
 B0A  H5   C7   C8   110.62  3.000
 B0A  H4   C7   C8   108.30  3.000
 B0A  O1   C7   C8   107.49  3.000
 B0A  O2   C8   C7   121.94  3.000
 B0A  C7   C8   N1   113.54  3.000
 B0A  O2   C8   N1   124.51  3.000
 B0A  H7   C10  H6   107.02  3.000
 B0A  H7   C10  C11  109.11  3.000
 B0A  H6   C10  C11  110.56  3.000
 B0A  H7   C10  C9   109.31  3.000
 B0A  H6   C10  C9   109.66  3.000
 B0A  C11  C10  C9   111.09  3.000
 B0A  H9   C13  H8   106.50  3.000
 B0A  H9   C13  C14  109.96  3.000
 B0A  H8   C13  C14  109.18  3.000
 B0A  H9   C13  C12  110.42  3.000
 B0A  H8   C13  C12  109.37  3.000
 B0A  C14  C13  C12  111.28  3.000
 B0A  H10  C1   C2   120.47  3.000
 B0A  H10  C1   C6   120.50  3.000
 B0A  C2   C1   C6   119.02  3.000
 B0A  H11  C2   C3   118.84  3.000
 B0A  H11  C2   C1   120.10  3.000
 B0A  C3   C2   C1   121.06  3.000
 B0A  H12  C3   C2   118.92  3.000
 B0A  H12  C3   C4   121.55  3.000
 B0A  C2   C3   C4   119.53  3.000
 B0A  C7   O1   C4   118.61  3.000
 B0A  H13  C9   C14  108.41  3.000
 B0A  H13  C9   C10  108.28  3.000
 B0A  C14  C9   C10  111.09  3.000
 B0A  H13  C9   N1   107.24  3.000
 B0A  C14  C9   N1   112.02  3.000
 B0A  C10  C9   N1   109.64  3.000
 B0A  H15  C11  H14  106.42  3.000
 B0A  H15  C11  C12  110.45  3.000
 B0A  H14  C11  C12  109.38  3.000
 B0A  H15  C11  C10  109.73  3.000
 B0A  H14  C11  C10  109.36  3.000
 B0A  C12  C11  C10  111.38  3.000
 B0A  H17  C12  H16  106.59  3.000
 B0A  H17  C12  C11  110.28  3.000
 B0A  H16  C12  C11  109.25  3.000
 B0A  H17  C12  C13  110.31  3.000
 B0A  H16  C12  C13  109.19  3.000
 B0A  C11  C12  C13  111.11  3.000
 B0A  H19  C14  H18  106.96  3.000
 B0A  H19  C14  C9   108.96  3.000
 B0A  H18  C14  C9   109.58  3.000
 B0A  H19  C14  C13  109.83  3.000
 B0A  H18  C14  C13  110.53  3.000
 B0A  C9   C14  C13  110.89  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
 B0A  CONST_01  C1   C6   C5   C4     0.00   0.0  0
 B0A  CONST_02  C1   C2   C3   C4     0.00   0.0  0
 B0A  CONST_03  C2   C3   C4   C5     0.00   0.0  0
 B0A  CONST_04  C2   C1   C6   C5     0.00   0.0  0
 B0A  CONST_05  C3   C4   C5   C6     0.00   0.0  0
 B0A  CONST_06  C3   C2   C1   C6     0.00   0.0  0
 B0A  CONST_07  O1   C4   C5   C6   180.00   0.0  0
 B0A  CONST_08  O1   C4   C3   C2   180.00   0.0  0
 B0A  CONST_09  H3   C6   C5   C4   180.00   0.0  0
 B0A  CONST_10  H11  C2   C3   C4   180.00   0.0  0
 B0A  CONST_11  H12  C3   C4   C5   180.00   0.0  0
 B0A  CONST_12  H10  C1   C6   C5   180.00   0.0  0
 B0A  CONST_13  H2   C5   C6   C1   180.00   0.0  0
 B0A  CONST_14  C9   N1   C8   C7   180.00   0.0  0
 B0A  CONST_15  C9   N1   C8   O2     0.00   0.0  0
 B0A  CONST_16  H1   N1   C8   C7     0.00   0.0  0
 B0A  Var_01    C13  C12  C11  C10   55.33  30.0  1
 B0A  Var_02    C12  C11  C10  C9   -55.51  30.0  1
 B0A  Var_03    C12  C13  C14  C9    55.86  30.0  1
 B0A  Var_04    C14  C13  C12  C11  -55.56  30.0  1
 B0A  Var_05    C3   C4   O1   C7     2.31  30.0  2
 B0A  Var_06    C8   C7   O1   C4   176.27  30.0  2
 B0A  Var_07    O1   C7   C8   N1   157.42  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
 B0A  chir_01  C9  C10  C14  N1  negativ

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
 B0A  plan-1  C4   0.020
 B0A  plan-1  C5   0.020
 B0A  plan-1  C6   0.020
 B0A  plan-1  C1   0.020
 B0A  plan-1  C2   0.020
 B0A  plan-1  C3   0.020
 B0A  plan-1  O1   0.020
 B0A  plan-1  H2   0.020
 B0A  plan-1  H3   0.020
 B0A  plan-1  H10  0.020
 B0A  plan-1  H11  0.020
 B0A  plan-1  H12  0.020
 B0A  plan-2  N1   0.020
 B0A  plan-2  C7   0.020
 B0A  plan-2  C8   0.020
 B0A  plan-2  O2   0.020
 B0A  plan-2  C9   0.020
 B0A  plan-2  H1   0.020

