# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 22:04:29 2020
#   Inital geometry file: a 135 line input string
#   Ligand name: (2S)-2-hexyl-N-[(3S)-2-oxooxolan-3-yl]decanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCC[C@H](CCCCCC)C(=O)N[C@H]1CCOC1=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
 EVY  EVY  (2S)-2-hexyl-N-[(3S)-2-oxooxolan-3-yl]decanamide  ligand  61  24  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_EVY
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
 EVY  C19  C  CH3   0  -0.663   8.1415  -2.9358   0.6885
 EVY  C18  C  CH2   0  -0.418   6.7417  -3.3253   0.2338
 EVY  C17  C  CH2   0  -0.406   5.7319  -2.1956   0.3944
 EVY  C16  C  CH2   0  -0.412   4.3257  -2.5675  -0.0595
 EVY  C15  C  CH2   0  -0.411   3.3228  -1.4351   0.1204
 EVY  C14  C  CH2   0  -0.411   1.9100  -1.7937  -0.3230
 EVY  C13  C  CH2   0  -0.428   0.9190  -0.6574  -0.1032
 EVY  C11  C  CH2   0  -0.414  -0.4990  -1.0077  -0.5409
 EVY  C10  C  CH1   0  -0.382  -1.5348   0.0657  -0.1896
 EVY  C22  C  CH2   0  -0.404  -2.9559  -0.3030  -0.6271
 EVY  C23  C  CH2   0  -0.426  -3.5079  -1.5509   0.0535
 EVY  C24  C  CH2   0  -0.411  -4.9842  -1.7723  -0.2533
 EVY  C25  C  CH2   0  -0.406  -5.5424  -3.0487   0.3637
 EVY  C26  C  CH2   0  -0.418  -7.0289  -3.2476   0.0934
 EVY  C27  C  CH3   0  -0.663  -7.5736  -4.5371   0.6920
 EVY  C08  C  C     0   0.579  -1.1324   1.3781  -0.8357
 EVY  O09  O  O     0  -0.486  -1.1407   1.5384  -2.0460
 EVY  N07  N  NH1   0  -0.637  -0.7667   2.3544   0.0228
 EVY  C01  C  CH1   0  -0.261  -0.3055   3.6539  -0.4054
 EVY  C05  C  CH2   0  -0.514  -0.5112   4.7307   0.6484
 EVY  C04  C  CH2   0  -0.182   0.7853   4.6725   1.4478
 EVY  OAP  O  O2    0  -0.436   1.7767   4.2164   0.5130
 EVY  C02  C  C     0   0.579   1.2185   3.6228  -0.5399
 EVY  O06  O  O     0  -0.420   1.8736   3.1244  -1.4111
 EVY  H1   H  HCH3  0   0.215   8.1495  -2.6505   1.7422
 EVY  H2   H  HCH3  0   0.226   8.8483  -3.7568   0.5633
 EVY  H3   H  HCH3  0   0.216   8.5182  -2.0861   0.1160
 EVY  H4   H  HCH2  0   0.210   6.7711  -3.6375  -0.8147
 EVY  H5   H  HCH2  0   0.210   6.4007  -4.1984   0.7989
 EVY  H6   H  HCH2  0   0.205   5.7024  -1.8848   1.4447
 EVY  H7   H  HCH2  0   0.206   6.0752  -1.3202  -0.1685
 EVY  H8   H  HCH2  0   0.206   4.3511  -2.8686  -1.1125
 EVY  H9   H  HCH2  0   0.206   3.9845  -3.4471   0.4981
 EVY  H10  H  HCH2  0   0.206   3.3039  -1.1349   1.1739
 EVY  H11  H  HCH2  0   0.207   3.6648  -0.5554  -0.4363
 EVY  H12  H  HCH2  0   0.209   1.9183  -2.0719  -1.3824
 EVY  H13  H  HCH2  0   0.209   1.5707  -2.6818   0.2218
 EVY  H14  H  HCH2  0   0.211   0.9160  -0.3874   0.9586
 EVY  H15  H  HCH2  0   0.220   1.2734   0.2292  -0.6396
 EVY  H16  H  HCH2  0   0.220  -0.5229  -1.1917  -1.6195
 EVY  H17  H  HCH2  0   0.236  -0.7970  -1.9445  -0.0630
 EVY  H18  H  HCH1  0   0.241  -1.5379   0.1880   0.8999
 EVY  H19  H  HCH2  0   0.228  -3.6214   0.5386  -0.4059
 EVY  H20  H  HCH2  0   0.222  -2.9808  -0.4365  -1.7123
 EVY  H21  H  HCH2  0   0.219  -2.9418  -2.4336  -0.2584
 EVY  H22  H  HCH2  0   0.211  -3.3720  -1.4681   1.1377
 EVY  H23  H  HCH2  0   0.208  -5.5593  -0.9119   0.1062
 EVY  H24  H  HCH2  0   0.208  -5.1298  -1.8024  -1.3387
 EVY  H25  H  HCH2  0   0.206  -4.9863  -3.9111  -0.0207
 EVY  H26  H  HCH2  0   0.206  -5.3705  -3.0356   1.4458
 EVY  H27  H  HCH2  0   0.210  -7.5855  -2.3940   0.4925
 EVY  H28  H  HCH2  0   0.210  -7.2036  -3.2447  -0.9870
 EVY  H29  H  HCH3  0   0.216  -7.0675  -5.4101   0.2756
 EVY  H30  H  HCH3  0   0.215  -7.4318  -4.5613   1.7742
 EVY  H31  H  HCH3  0   0.226  -8.6408  -4.6503   0.4978
 EVY  H32  H  HNH1  0   0.408  -0.7845   2.1567   1.0111
 EVY  H33  H  HCH1  0   0.310  -0.7635   3.8973  -1.3627
 EVY  H34  H  HCH2  0   0.285  -0.6088   5.6999   0.1593
 EVY  H35  H  HCH2  0   0.285  -1.3947   4.5745   1.2652
 EVY  H36  H  HCH2  0   0.267   1.1006   5.6392   1.8329
 EVY  H37  H  HCH2  0   0.254   0.7384   3.9643   2.2776

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
 EVY  C19  C18  single  1.522  0.020  1.522
 EVY  C18  C17  single  1.524  0.020  1.524
 EVY  C17  C16  single  1.524  0.020  1.524
 EVY  C16  C15  single  1.523  0.020  1.523
 EVY  C05  C04  single  1.524  0.020  1.524
 EVY  C05  C01  single  1.521  0.020  1.521
 EVY  C04  OAP  single  1.437  0.020  1.437
 EVY  C13  C11  single  1.525  0.020  1.525
 EVY  C13  C14  single  1.524  0.020  1.524
 EVY  C11  C10  single  1.533  0.020  1.533
 EVY  C15  C14  single  1.524  0.020  1.524
 EVY  C01  N07  single  1.444  0.020  1.444
 EVY  C01  C02  single  1.530  0.020  1.530
 EVY  N07  C08  single  1.351  0.020  1.351
 EVY  OAP  C02  single  1.331  0.020  1.331
 EVY  C08  C10  single  1.517  0.020  1.517
 EVY  C08  O09  double  1.221  0.020  1.221
 EVY  C10  C22  single  1.532  0.020  1.532
 EVY  C02  O06  double  1.199  0.020  1.199
 EVY  C22  C23  single  1.525  0.020  1.525
 EVY  C23  C24  single  1.524  0.020  1.524
 EVY  C24  C25  single  1.524  0.020  1.524
 EVY  C25  C26  single  1.524  0.020  1.524
 EVY  C26  C27  single  1.522  0.020  1.522
 EVY  C19  H1   single  0.970  0.020  1.090
 EVY  C19  H2   single  0.970  0.020  1.090
 EVY  C19  H3   single  0.970  0.020  1.090
 EVY  C18  H4   single  0.970  0.020  1.090
 EVY  C18  H5   single  0.970  0.020  1.090
 EVY  C17  H6   single  0.970  0.020  1.090
 EVY  C17  H7   single  0.970  0.020  1.090
 EVY  C16  H8   single  0.970  0.020  1.090
 EVY  C16  H9   single  0.970  0.020  1.090
 EVY  C15  H10  single  0.970  0.020  1.090
 EVY  C15  H11  single  0.970  0.020  1.090
 EVY  C14  H12  single  0.970  0.020  1.090
 EVY  C14  H13  single  0.970  0.020  1.090
 EVY  C13  H14  single  0.970  0.020  1.090
 EVY  C13  H15  single  0.970  0.020  1.090
 EVY  C11  H16  single  0.970  0.020  1.090
 EVY  C11  H17  single  0.970  0.020  1.090
 EVY  C10  H18  single  0.970  0.020  1.090
 EVY  C22  H19  single  0.970  0.020  1.090
 EVY  C22  H20  single  0.970  0.020  1.090
 EVY  C23  H21  single  0.970  0.020  1.090
 EVY  C23  H22  single  0.970  0.020  1.090
 EVY  C24  H23  single  0.970  0.020  1.090
 EVY  C24  H24  single  0.970  0.020  1.090
 EVY  C25  H25  single  0.970  0.020  1.090
 EVY  C25  H26  single  0.970  0.020  1.090
 EVY  C26  H27  single  0.970  0.020  1.090
 EVY  C26  H28  single  0.970  0.020  1.090
 EVY  C27  H29  single  0.970  0.020  1.090
 EVY  C27  H30  single  0.970  0.020  1.090
 EVY  C27  H31  single  0.970  0.020  1.090
 EVY  N07  H32  single  0.860  0.020  1.020
 EVY  C01  H33  single  0.970  0.020  1.090
 EVY  C05  H34  single  0.970  0.020  1.090
 EVY  C05  H35  single  0.970  0.020  1.090
 EVY  C04  H36  single  0.970  0.020  1.090
 EVY  C04  H37  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
 EVY  H3   C19  H2   107.59  3.000
 EVY  H3   C19  H1   107.47  3.000
 EVY  H2   C19  H1   107.63  3.000
 EVY  H3   C19  C18  111.08  3.000
 EVY  H2   C19  C18  111.65  3.000
 EVY  H1   C19  C18  111.22  3.000
 EVY  H5   C18  H4   105.99  3.000
 EVY  H5   C18  C17  109.30  3.000
 EVY  H4   C18  C17  109.29  3.000
 EVY  H5   C18  C19  109.65  3.000
 EVY  H4   C18  C19  109.54  3.000
 EVY  C17  C18  C19  112.84  3.000
 EVY  H7   C17  H6   105.91  3.000
 EVY  H7   C17  C16  109.33  3.000
 EVY  H6   C17  C16  109.27  3.000
 EVY  H7   C17  C18  109.30  3.000
 EVY  H6   C17  C18  109.22  3.000
 EVY  C16  C17  C18  113.53  3.000
 EVY  H9   C16  H8   106.01  3.000
 EVY  H9   C16  C15  109.36  3.000
 EVY  H8   C16  C15  109.46  3.000
 EVY  H9   C16  C17  109.37  3.000
 EVY  H8   C16  C17  109.40  3.000
 EVY  C15  C16  C17  113.01  3.000
 EVY  H11  C15  H10  105.90  3.000
 EVY  H11  C15  C14  109.30  3.000
 EVY  H10  C15  C14  109.17  3.000
 EVY  H11  C15  C16  109.34  3.000
 EVY  H10  C15  C16  109.18  3.000
 EVY  C14  C15  C16  113.65  3.000
 EVY  H13  C14  H12  106.11  3.000
 EVY  H13  C14  C13  109.35  3.000
 EVY  H12  C14  C13  109.50  3.000
 EVY  H13  C14  C15  109.46  3.000
 EVY  H12  C14  C15  109.53  3.000
 EVY  C13  C14  C15  112.68  3.000
 EVY  H15  C13  H14  106.02  3.000
 EVY  H15  C13  C11  110.26  3.000
 EVY  H14  C13  C11  109.40  3.000
 EVY  H15  C13  C14  108.83  3.000
 EVY  H14  C13  C14  108.99  3.000
 EVY  C11  C13  C14  113.08  3.000
 EVY  H17  C11  H16  106.31  3.000
 EVY  H17  C11  C10  108.41  3.000
 EVY  H16  C11  C10  109.20  3.000
 EVY  H17  C11  C13  108.96  3.000
 EVY  H16  C11  C13  109.99  3.000
 EVY  C10  C11  C13  113.69  3.000
 EVY  H18  C10  C08  109.12  3.000
 EVY  H18  C10  C22  107.95  3.000
 EVY  C08  C10  C22  109.42  3.000
 EVY  H18  C10  C11  107.93  3.000
 EVY  C22  C10  C11  113.14  3.000
 EVY  C08  C10  C11  109.21  3.000
 EVY  H20  C22  H19  106.29  3.000
 EVY  H20  C22  C23  109.56  3.000
 EVY  H19  C22  C23  108.58  3.000
 EVY  H20  C22  C10  109.51  3.000
 EVY  H19  C22  C10  108.72  3.000
 EVY  C23  C22  C10  113.91  3.000
 EVY  H22  C23  H21  106.20  3.000
 EVY  H22  C23  C24  109.29  3.000
 EVY  H21  C23  C24  109.06  3.000
 EVY  H22  C23  C22  109.57  3.000
 EVY  H21  C23  C22  110.22  3.000
 EVY  C24  C23  C22  112.31  3.000
 EVY  H24  C24  H23  106.08  3.000
 EVY  H24  C24  C25  109.24  3.000
 EVY  H23  C24  C25  109.44  3.000
 EVY  H24  C24  C23  109.40  3.000
 EVY  H23  C24  C23  109.16  3.000
 EVY  C25  C24  C23  113.27  3.000
 EVY  H26  C25  H25  106.04  3.000
 EVY  H26  C25  C26  109.25  3.000
 EVY  H25  C25  C26  109.27  3.000
 EVY  H26  C25  C24  109.42  3.000
 EVY  H25  C25  C24  109.35  3.000
 EVY  C26  C25  C24  113.26  3.000
 EVY  H28  C26  H27  106.07  3.000
 EVY  H28  C26  C27  109.47  3.000
 EVY  H27  C26  C27  109.59  3.000
 EVY  H28  C26  C25  109.30  3.000
 EVY  H27  C26  C25  109.24  3.000
 EVY  C27  C26  C25  112.94  3.000
 EVY  H31  C27  H30  107.54  3.000
 EVY  H31  C27  H29  107.62  3.000
 EVY  H30  C27  H29  107.47  3.000
 EVY  H31  C27  C26  111.59  3.000
 EVY  H30  C27  C26  111.23  3.000
 EVY  H29  C27  C26  111.19  3.000
 EVY  N07  C08  O09  122.48  3.000
 EVY  O09  C08  C10  122.28  3.000
 EVY  N07  C08  C10  115.24  3.000
 EVY  H32  N07  C01  118.23  3.000
 EVY  H32  N07  C08  118.47  3.000
 EVY  C01  N07  C08  123.27  3.000
 EVY  H33  C01  C02  110.25  3.000
 EVY  H33  C01  C05  113.21  3.000
 EVY  C02  C01  C05  102.12  3.000
 EVY  H33  C01  N07  109.13  3.000
 EVY  C02  C01  N07  109.02  3.000
 EVY  C05  C01  N07  112.86  3.000
 EVY  H35  C05  H34  108.01  3.000
 EVY  H35  C05  C04  112.81  3.000
 EVY  H34  C05  C04  110.21  3.000
 EVY  H35  C05  C01  113.63  3.000
 EVY  H34  C05  C01  109.31  3.000
 EVY  C04  C05  C01  102.79  3.000
 EVY  H37  C04  H36  108.65  3.000
 EVY  H37  C04  OAP  108.55  3.000
 EVY  H36  C04  OAP  108.21  3.000
 EVY  H37  C04  C05  112.75  3.000
 EVY  H36  C04  C05  113.48  3.000
 EVY  OAP  C04  C05  104.94  3.000
 EVY  C02  OAP  C04  111.51  3.000
 EVY  O06  C02  OAP  122.08  3.000
 EVY  O06  C02  C01  128.08  3.000
 EVY  OAP  C02  C01  109.81  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
 EVY  CONST_01  C01  N07  C08  C10   180.00   0.0  0
 EVY  CONST_02  C01  N07  C08  O09     0.00   0.0  0
 EVY  CONST_03  H32  N07  C08  C10     0.00   0.0  0
 EVY  Var_01    OAP  C04  C05  C01    28.76  30.0  1
 EVY  Var_02    C16  C17  C18  C19   179.85  30.0  3
 EVY  Var_03    C15  C16  C17  C18   179.37  30.0  3
 EVY  Var_04    C14  C15  C16  C17  -179.73  30.0  3
 EVY  Var_05    C13  C14  C15  C16   178.66  30.0  3
 EVY  Var_06    C11  C13  C14  C15  -179.86  30.0  2
 EVY  Var_07    C10  C11  C13  C14   173.81  30.0  3
 EVY  Var_08    C24  C23  C22  C10   171.84  30.0  3
 EVY  Var_09    C25  C24  C23  C22   177.34  30.0  3
 EVY  Var_10    C26  C25  C24  C23   178.20  30.0  3
 EVY  Var_11    C27  C26  C25  C24   178.98  30.0  3
 EVY  Var_12    H1   C19  C18  C17    59.87  30.0  3
 EVY  Var_13    H29  C27  C26  C25   -60.63  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
 EVY  chir_01  C10  C11  C08  C22  negativ
 EVY  chir_02  C01  N07  C02  C05  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
 EVY  plan-1  C10  0.020
 EVY  plan-1  C08  0.020
 EVY  plan-1  O09  0.020
 EVY  plan-1  N07  0.020
 EVY  plan-1  C01  0.020
 EVY  plan-1  H32  0.020
 EVY  plan-2  C01  0.020
 EVY  plan-2  OAP  0.020
 EVY  plan-2  C02  0.020
 EVY  plan-2  O06  0.020

