# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 14:12:43 2020
#   Inital geometry file: a 83 line input string
#   Ligand name: 2-cyclohexyl-~{N}-pyridin-3-yl-ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(CC1CCCCC1)Nc2cccnc2
#
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
 GWS  GWS  2-cyclohexyl-~{N}-pyridin-3-yl-ethanamide  ligand  34  16  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GWS
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
 GWS  N1   N  N     0  -0.388   4.6951   0.5475   0.8940
 GWS  C4   C  CH2   0  -0.430  -3.6256  -1.5260   0.7376
 GWS  C5   C  CH2   0  -0.431  -4.8768  -0.6549   0.7735
 GWS  C6   C  CH2   0  -0.433  -4.9013   0.3164  -0.4018
 GWS  C7   C  CH2   0  -0.416  -3.6347   1.1653  -0.4476
 GWS  C8   C  CR6   0   0.283   2.4916   0.2372  -0.0094
 GWS  C10  C  CR16  0  -0.313   4.2744  -1.2159  -0.6434
 GWS  C    C  C     0   0.551   0.1368   0.3796  -0.7848
 GWS  N    N  NH1   0  -0.742   1.1859   0.7224   0.0099
 GWS  C12  C  CR16  0  -0.144   3.4259   0.8975   0.7961
 GWS  C11  C  CR16  0  -0.086   5.1170  -0.4940   0.1844
 GWS  C9   C  CR16  0  -0.211   2.9398  -0.8548  -0.7501
 GWS  C1   C  CH2   0  -0.578  -1.1268   1.1709  -0.5317
 GWS  C2   C  CH1   0  -0.229  -2.3782   0.2960  -0.4945
 GWS  C3   C  CH2   0  -0.421  -2.3603  -0.6739   0.6878
 GWS  H2   H  HCH2  0   0.210  -3.6597  -2.1733  -0.1452
 GWS  H3   H  HCH2  0   0.226  -5.7750  -1.2775   0.7694
 GWS  H4   H  HCH2  0   0.208  -4.8940  -0.0886   1.7116
 GWS  H5   H  HCH2  0   0.209  -4.9855  -0.2491  -1.3365
 GWS  H6   H  HCH2  0   0.227  -5.7828   0.9597  -0.3465
 GWS  H7   H  HCH2  0   0.228  -3.6586   1.8313  -1.3151
 GWS  H8   H  HCH2  0   0.208  -3.5949   1.8090   0.4392
 GWS  H9   H  HCR6  0   0.274   4.6542  -2.0600  -1.2027
 GWS  H10  H  HNH1  0   0.416   1.0189   1.4629   0.6746
 GWS  H11  H  HCR6  0   0.272   3.1096   1.7538   1.3858
 GWS  H12  H  HCR6  0   0.264   6.1628  -0.7611   0.2802
 GWS  H13  H  HCR6  0   0.293   2.2772  -1.4122  -1.3909
 GWS  H14  H  HCH2  0   0.251  -1.0551   1.7535   0.3912
 GWS  H15  H  HCH2  0   0.281  -1.2131   1.8968  -1.3476
 GWS  H16  H  HCH1  0   0.223  -2.4103  -0.2917  -1.4197
 GWS  H17  H  HCH2  0   0.208  -2.2741  -0.0992   1.6180
 GWS  H18  H  HCH2  0   0.231  -1.4805  -1.3215   0.6381
 GWS  H1   H  HCH2  0   0.227  -3.5969  -2.1875   1.6068
 GWS  O    O  O     0  -0.466   0.2022  -0.4795  -1.6461

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
 GWS  N1   C12  aromatic  1.320  0.020  1.320
 GWS  N1   C11  aromatic  1.329  0.020  1.329
 GWS  C12  C8   aromatic  1.399  0.020  1.399
 GWS  C11  C10  aromatic  1.384  0.020  1.384
 GWS  C8   N    single    1.393  0.020  1.393
 GWS  C8   C9   aromatic  1.394  0.020  1.394
 GWS  N    C    single    1.360  0.020  1.360
 GWS  C10  C9   aromatic  1.387  0.020  1.387
 GWS  C1   C    single    1.512  0.020  1.512
 GWS  C1   C2   single    1.527  0.020  1.527
 GWS  C    O    double    1.218  0.020  1.218
 GWS  C3   C2   single    1.529  0.020  1.529
 GWS  C3   C4   single    1.526  0.020  1.526
 GWS  C2   C7   single    1.529  0.020  1.529
 GWS  C7   C6   single    1.525  0.020  1.525
 GWS  C4   C5   single    1.525  0.020  1.525
 GWS  C5   C6   single    1.525  0.020  1.525
 GWS  C4   H1   single    0.970  0.020  1.090
 GWS  C4   H2   single    0.970  0.020  1.090
 GWS  C5   H3   single    0.970  0.020  1.090
 GWS  C5   H4   single    0.970  0.020  1.090
 GWS  C6   H5   single    0.970  0.020  1.090
 GWS  C6   H6   single    0.970  0.020  1.090
 GWS  C7   H7   single    0.970  0.020  1.090
 GWS  C7   H8   single    0.970  0.020  1.090
 GWS  C10  H9   single    0.930  0.020  1.080
 GWS  N    H10  single    0.860  0.020  1.020
 GWS  C12  H11  single    0.930  0.020  1.080
 GWS  C11  H12  single    0.930  0.020  1.080
 GWS  C9   H13  single    0.930  0.020  1.080
 GWS  C1   H14  single    0.970  0.020  1.090
 GWS  C1   H15  single    0.970  0.020  1.090
 GWS  C2   H16  single    0.970  0.020  1.090
 GWS  C3   H17  single    0.970  0.020  1.090
 GWS  C3   H18  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
 GWS  C11  N1   C12  118.25  3.000
 GWS  H2   C4   H1   106.51  3.000
 GWS  H2   C4   C3   109.23  3.000
 GWS  H1   C4   C3   110.01  3.000
 GWS  H2   C4   C5   109.33  3.000
 GWS  H1   C4   C5   110.40  3.000
 GWS  C3   C4   C5   111.23  3.000
 GWS  H4   C5   H3   106.54  3.000
 GWS  H4   C5   C6   109.29  3.000
 GWS  H3   C5   C6   110.29  3.000
 GWS  H4   C5   C4   109.16  3.000
 GWS  H3   C5   C4   110.42  3.000
 GWS  C6   C5   C4   111.03  3.000
 GWS  H6   C6   H5   106.56  3.000
 GWS  H6   C6   C7   110.11  3.000
 GWS  H5   C6   C7   108.99  3.000
 GWS  H6   C6   C5   110.42  3.000
 GWS  H5   C6   C5   109.27  3.000
 GWS  C7   C6   C5   111.36  3.000
 GWS  H8   C7   H7   106.54  3.000
 GWS  H8   C7   C2   109.19  3.000
 GWS  H7   C7   C2   109.87  3.000
 GWS  H8   C7   C6   109.42  3.000
 GWS  H7   C7   C6   110.15  3.000
 GWS  C2   C7   C6   111.53  3.000
 GWS  C9   C8   C12  117.46  3.000
 GWS  C9   C8   N    125.58  3.000
 GWS  C12  C8   N    116.97  3.000
 GWS  H9   C10  C9   120.10  3.000
 GWS  H9   C10  C11  120.17  3.000
 GWS  C9   C10  C11  119.74  3.000
 GWS  C1   C    N    114.51  3.000
 GWS  C1   C    O    122.15  3.000
 GWS  N    C    O    123.33  3.000
 GWS  H10  N    C    116.25  3.000
 GWS  H10  N    C8   114.83  3.000
 GWS  C    N    C8   128.83  3.000
 GWS  H11  C12  C8   119.33  3.000
 GWS  H11  C12  N1   116.65  3.000
 GWS  C8   C12  N1   124.02  3.000
 GWS  H12  C11  C10  120.78  3.000
 GWS  H12  C11  N1   116.89  3.000
 GWS  C10  C11  N1   122.33  3.000
 GWS  H13  C9   C10  120.20  3.000
 GWS  H13  C9   C8   121.59  3.000
 GWS  C10  C9   C8   118.21  3.000
 GWS  H15  C1   H14  106.30  3.000
 GWS  H15  C1   C2   109.46  3.000
 GWS  H14  C1   C2   109.77  3.000
 GWS  H15  C1   C    106.74  3.000
 GWS  H14  C1   C    111.42  3.000
 GWS  C2   C1   C    112.89  3.000
 GWS  H16  C2   C3   108.21  3.000
 GWS  H16  C2   C1   108.09  3.000
 GWS  C3   C2   C1   111.87  3.000
 GWS  H16  C2   C7   107.85  3.000
 GWS  C3   C2   C7   110.28  3.000
 GWS  C1   C2   C7   110.40  3.000
 GWS  H18  C3   H17  106.59  3.000
 GWS  H18  C3   C2   110.48  3.000
 GWS  H17  C3   C2   108.92  3.000
 GWS  H18  C3   C4   109.75  3.000
 GWS  H17  C3   C4   109.27  3.000
 GWS  C2   C3   C4   111.69  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
 GWS  CONST_01  C9   C8   C12  N1     0.00   0.0  0
 GWS  CONST_02  C9   C10  C11  N1     0.00   0.0  0
 GWS  CONST_03  C11  N1   C12  C8     0.00   0.0  0
 GWS  CONST_04  C11  C10  C9   C8     0.00   0.0  0
 GWS  CONST_05  C12  N1   C11  C10    0.00   0.0  0
 GWS  CONST_06  C12  C8   C9   C10    0.00   0.0  0
 GWS  CONST_07  N    C8   C12  N1   180.00   0.0  0
 GWS  CONST_08  N    C8   C9   C10  180.00   0.0  0
 GWS  CONST_09  H9   C10  C11  N1   180.00   0.0  0
 GWS  CONST_10  H12  C11  N1   C12  180.00   0.0  0
 GWS  CONST_11  H13  C9   C8   C12  180.00   0.0  0
 GWS  CONST_12  H11  C12  N1   C11  180.00   0.0  0
 GWS  CONST_13  C12  C8   N    C    180.00   0.0  0
 GWS  CONST_14  C9   C8   N    C      0.00   0.0  0
 GWS  CONST_15  H10  N    C8   C12    0.00   0.0  0
 GWS  CONST_16  C1   C    N    C8   180.00   0.0  0
 GWS  CONST_17  O    C    N    C8     0.00   0.0  0
 GWS  Var_01    C7   C6   C5   C4   -55.30  30.0  1
 GWS  Var_02    C2   C3   C4   C5   -55.75  30.0  1
 GWS  Var_03    C2   C7   C6   C5    55.92  30.0  1
 GWS  Var_04    C3   C4   C5   C6    55.13  30.0  1
 GWS  Var_05    C2   C1   C    O     45.19  30.0  1

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
 GWS  chir_01  C2  C1  C3  C7  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
 GWS  plan-1  N1   0.020
 GWS  plan-1  C8   0.020
 GWS  plan-1  C10  0.020
 GWS  plan-1  N    0.020
 GWS  plan-1  C12  0.020
 GWS  plan-1  C11  0.020
 GWS  plan-1  C9   0.020
 GWS  plan-1  H9   0.020
 GWS  plan-1  H11  0.020
 GWS  plan-1  H12  0.020
 GWS  plan-1  H13  0.020
 GWS  plan-2  C8   0.020
 GWS  plan-2  C    0.020
 GWS  plan-2  N    0.020
 GWS  plan-2  C1   0.020
 GWS  plan-2  H10  0.020
 GWS  plan-2  O    0.020

