# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 23:57:52 2020
#   Inital geometry file: a 111 line input string
#   Ligand name: N-[(3S)-2-oxooxolan-3-yl]dodecanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCC(=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
 EWM  EWM  N-[(3S)-2-oxooxolan-3-yl]dodecanamide  ligand  49  20  .  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_EWM
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
 EWM  O9   O  O     0  -0.487  -3.2259  -0.0585   1.9447
 EWM  C8   C  C     0   0.575  -3.1832   0.4099   0.8188
 EWM  N7   N  NH1   0  -0.639  -4.2901   0.6040   0.0673
 EWM  C1   C  CH1   0  -0.266  -5.6253   0.3116   0.5270
 EWM  C5   C  CH2   0  -0.504  -6.6719   1.2883   0.0103
 EWM  C4   C  CH2   0  -0.185  -7.1367   0.6322  -1.2841
 EWM  OAP  O  O2    0  -0.436  -6.9425  -0.7775  -1.0773
 EWM  C2   C  C     0   0.577  -6.0908  -1.0117  -0.0822
 EWM  O6   O  O     0  -0.423  -5.7517  -2.1214   0.2198
 EWM  C10  C  CH2   0  -0.589  -1.8976   0.8652   0.1649
 EWM  C11  C  CH2   0  -0.414  -0.6636   0.1282   0.6642
 EWM  C13  C  CH2   0  -0.416   0.6095   0.6395   0.0020
 EWM  C14  C  CH2   0  -0.413   1.8648  -0.0676   0.4966
 EWM  C15  C  CH2   0  -0.412   3.1390   0.4454  -0.1622
 EWM  C16  C  CH2   0  -0.412   4.3995  -0.2476   0.3394
 EWM  C17  C  CH2   0  -0.412   5.6728   0.2718  -0.3162
 EWM  C18  C  CH2   0  -0.412   6.9360  -0.4100   0.1944
 EWM  C19  C  CH2   0  -0.406   8.2098   0.1177  -0.4535
 EWM  C20  C  CH2   0  -0.419   9.4743  -0.5569   0.0636
 EWM  C21  C  CH3   0  -0.662  10.7427  -0.0145  -0.5803
 EWM  H1   H  HNH1  0   0.409  -4.1776   0.9719  -0.8651
 EWM  H2   H  HCH1  0   0.310  -5.6106   0.2358   1.6126
 EWM  H3   H  HCH2  0   0.282  -7.4960   1.3444   0.7218
 EWM  H4   H  HCH2  0   0.284  -6.2864   2.2948  -0.1417
 EWM  H5   H  HCH2  0   0.268  -8.1884   0.8011  -1.5032
 EWM  H6   H  HCH2  0   0.254  -6.5452   0.9413  -2.1480
 EWM  H7   H  HCH2  0   0.254  -1.9780   0.7750  -0.9218
 EWM  H8   H  HCH2  0   0.273  -1.7936   1.9371   0.3681
 EWM  H9   H  HCH2  0   0.223  -0.5806   0.2406   1.7477
 EWM  H10  H  HCH2  0   0.223  -0.7694  -0.9434   0.4712
 EWM  H11  H  HCH2  0   0.211   0.5302   0.5209  -1.0841
 EWM  H12  H  HCH2  0   0.211   0.7048   1.7160   0.1823
 EWM  H13  H  HCH2  0   0.208   1.9439   0.0527   1.5827
 EWM  H14  H  HCH2  0   0.209   1.7708  -1.1444   0.3177
 EWM  H15  H  HCH2  0   0.207   3.0625   0.3186  -1.2479
 EWM  H16  H  HCH2  0   0.207   3.2262   1.5240   0.0099
 EWM  H17  H  HCH2  0   0.206   4.4740  -0.1219   1.4254
 EWM  H18  H  HCH2  0   0.207   4.3152  -1.3262   0.1660
 EWM  H19  H  HCH2  0   0.206   5.6022   0.1400  -1.4017
 EWM  H20  H  HCH2  0   0.206   5.7516   1.3518  -0.1485
 EWM  H21  H  HCH2  0   0.206   7.0026  -0.2817   1.2806
 EWM  H22  H  HCH2  0   0.206   6.8611  -1.4896   0.0228
 EWM  H23  H  HCH2  0   0.206   8.1470  -0.0134  -1.5396
 EWM  H24  H  HCH2  0   0.205   8.2816   1.1980  -0.2847
 EWM  H25  H  HCH2  0   0.210   9.5321  -0.4303   1.1493
 EWM  H26  H  HCH2  0   0.210   9.4063  -1.6352  -0.1108
 EWM  H27  H  HCH3  0   0.215  10.7316  -0.1631  -1.6617
 EWM  H28  H  HCH3  0   0.215  10.8494   1.0567  -0.3987
 EWM  H29  H  HCH3  0   0.225  11.6339  -0.5065  -0.1889

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
 EWM  O9   C8   double  1.220  0.020  1.220
 EWM  C14  C15  single  1.523  0.020  1.523
 EWM  C14  C13  single  1.523  0.020  1.523
 EWM  C16  C15  single  1.523  0.020  1.523
 EWM  C16  C17  single  1.524  0.020  1.524
 EWM  C11  C13  single  1.523  0.020  1.523
 EWM  C11  C10  single  1.522  0.020  1.522
 EWM  C8   C10  single  1.512  0.020  1.512
 EWM  C8   N7   single  1.352  0.020  1.352
 EWM  O6   C2   double  1.199  0.020  1.199
 EWM  C17  C18  single  1.523  0.020  1.523
 EWM  C18  C19  single  1.523  0.020  1.523
 EWM  C2   C1   single  1.529  0.020  1.529
 EWM  C2   OAP  single  1.331  0.020  1.331
 EWM  N7   C1   single  1.442  0.020  1.442
 EWM  C1   C5   single  1.522  0.020  1.522
 EWM  OAP  C4   single  1.438  0.020  1.438
 EWM  C19  C20  single  1.524  0.020  1.524
 EWM  C20  C21  single  1.522  0.020  1.522
 EWM  C4   C5   single  1.524  0.020  1.524
 EWM  N7   H1   single  0.860  0.020  1.020
 EWM  C1   H2   single  0.970  0.020  1.090
 EWM  C5   H3   single  0.970  0.020  1.090
 EWM  C5   H4   single  0.970  0.020  1.090
 EWM  C4   H5   single  0.970  0.020  1.090
 EWM  C4   H6   single  0.970  0.020  1.090
 EWM  C10  H7   single  0.970  0.020  1.090
 EWM  C10  H8   single  0.970  0.020  1.090
 EWM  C11  H9   single  0.970  0.020  1.090
 EWM  C11  H10  single  0.970  0.020  1.090
 EWM  C13  H11  single  0.970  0.020  1.090
 EWM  C13  H12  single  0.970  0.020  1.090
 EWM  C14  H13  single  0.970  0.020  1.090
 EWM  C14  H14  single  0.970  0.020  1.090
 EWM  C15  H15  single  0.970  0.020  1.090
 EWM  C15  H16  single  0.970  0.020  1.090
 EWM  C16  H17  single  0.970  0.020  1.090
 EWM  C16  H18  single  0.970  0.020  1.090
 EWM  C17  H19  single  0.970  0.020  1.090
 EWM  C17  H20  single  0.970  0.020  1.090
 EWM  C18  H21  single  0.970  0.020  1.090
 EWM  C18  H22  single  0.970  0.020  1.090
 EWM  C19  H23  single  0.970  0.020  1.090
 EWM  C19  H24  single  0.970  0.020  1.090
 EWM  C20  H25  single  0.970  0.020  1.090
 EWM  C20  H26  single  0.970  0.020  1.090
 EWM  C21  H27  single  0.970  0.020  1.090
 EWM  C21  H28  single  0.970  0.020  1.090
 EWM  C21  H29  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
 EWM  C10  C8   N7   114.35  3.000
 EWM  N7   C8   O9   122.64  3.000
 EWM  C10  C8   O9   122.98  3.000
 EWM  H1   N7   C1   118.16  3.000
 EWM  H1   N7   C8   118.35  3.000
 EWM  C1   N7   C8   123.49  3.000
 EWM  H2   C1   C2   109.95  3.000
 EWM  H2   C1   C5   113.11  3.000
 EWM  C2   C1   C5   102.17  3.000
 EWM  H2   C1   N7   108.64  3.000
 EWM  C5   C1   N7   113.48  3.000
 EWM  C2   C1   N7   109.29  3.000
 EWM  H4   C5   H3   108.14  3.000
 EWM  H4   C5   C4   112.80  3.000
 EWM  H3   C5   C4   110.24  3.000
 EWM  H4   C5   C1   113.41  3.000
 EWM  H3   C5   C1   109.35  3.000
 EWM  C4   C5   C1   102.81  3.000
 EWM  H6   C4   H5   108.70  3.000
 EWM  H6   C4   OAP  108.55  3.000
 EWM  H5   C4   OAP  108.18  3.000
 EWM  H6   C4   C5   112.64  3.000
 EWM  H5   C4   C5   113.53  3.000
 EWM  OAP  C4   C5   105.00  3.000
 EWM  C2   OAP  C4   111.50  3.000
 EWM  O6   C2   OAP  122.16  3.000
 EWM  OAP  C2   C1   109.90  3.000
 EWM  O6   C2   C1   127.91  3.000
 EWM  H8   C10  H7   105.79  3.000
 EWM  H8   C10  C11  109.62  3.000
 EWM  H7   C10  C11  110.23  3.000
 EWM  H8   C10  C8   107.16  3.000
 EWM  H7   C10  C8   110.02  3.000
 EWM  C11  C10  C8   113.68  3.000
 EWM  H10  C11  H9   106.45  3.000
 EWM  H10  C11  C13  109.45  3.000
 EWM  H9   C11  C13  109.46  3.000
 EWM  H10  C11  C10  109.76  3.000
 EWM  H9   C11  C10  109.71  3.000
 EWM  C13  C11  C10  111.87  3.000
 EWM  H12  C13  H11  106.01  3.000
 EWM  H12  C13  C14  109.33  3.000
 EWM  H11  C13  C14  109.35  3.000
 EWM  H12  C13  C11  109.33  3.000
 EWM  H11  C13  C11  109.52  3.000
 EWM  C14  C13  C11  113.06  3.000
 EWM  H14  C14  H13  106.02  3.000
 EWM  H14  C14  C15  109.39  3.000
 EWM  H13  C14  C15  109.35  3.000
 EWM  H14  C14  C13  109.43  3.000
 EWM  H13  C14  C13  109.30  3.000
 EWM  C15  C14  C13  113.11  3.000
 EWM  H16  C15  H15  105.97  3.000
 EWM  H16  C15  C16  109.29  3.000
 EWM  H15  C15  C16  109.35  3.000
 EWM  H16  C15  C14  109.28  3.000
 EWM  H15  C15  C14  109.34  3.000
 EWM  C16  C15  C14  113.36  3.000
 EWM  H18  C16  H17  105.97  3.000
 EWM  H18  C16  C17  109.38  3.000
 EWM  H17  C16  C17  109.30  3.000
 EWM  H18  C16  C15  109.40  3.000
 EWM  H17  C16  C15  109.29  3.000
 EWM  C17  C16  C15  113.25  3.000
 EWM  H20  C17  H19  105.95  3.000
 EWM  H20  C17  C18  109.28  3.000
 EWM  H19  C17  C18  109.37  3.000
 EWM  H20  C17  C16  109.28  3.000
 EWM  H19  C17  C16  109.36  3.000
 EWM  C18  C17  C16  113.34  3.000
 EWM  H22  C18  H21  105.95  3.000
 EWM  H22  C18  C19  109.38  3.000
 EWM  H21  C18  C19  109.28  3.000
 EWM  H22  C18  C17  109.38  3.000
 EWM  H21  C18  C17  109.28  3.000
 EWM  C19  C18  C17  113.31  3.000
 EWM  H24  C19  H23  105.92  3.000
 EWM  H24  C19  C20  109.26  3.000
 EWM  H23  C19  C20  109.33  3.000
 EWM  H24  C19  C18  109.32  3.000
 EWM  H23  C19  C18  109.40  3.000
 EWM  C20  C19  C18  113.35  3.000
 EWM  H26  C20  H25  105.98  3.000
 EWM  H26  C20  C21  109.60  3.000
 EWM  H25  C20  C21  109.53  3.000
 EWM  H26  C20  C19  109.30  3.000
 EWM  H25  C20  C19  109.22  3.000
 EWM  C21  C20  C19  112.97  3.000
 EWM  H29  C21  H28  107.65  3.000
 EWM  H29  C21  H27  107.60  3.000
 EWM  H28  C21  H27  107.41  3.000
 EWM  H29  C21  C20  111.61  3.000
 EWM  H28  C21  C20  111.14  3.000
 EWM  H27  C21  C20  111.22  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
 EWM  CONST_01  C1   N7   C8   O9      0.00   0.0  0
 EWM  CONST_02  C10  C8   N7   C1    180.00   0.0  0
 EWM  CONST_03  H1   N7   C8   O9    180.00   0.0  0
 EWM  Var_01    O6   C2   OAP  C4   -177.10  30.0  1
 EWM  Var_02    C11  C10  C8   O9     27.91  30.0  3
 EWM  Var_03    C13  C11  C10  C8   -178.74  30.0  1
 EWM  Var_04    C14  C13  C11  C10   179.22  30.0  3
 EWM  Var_05    C15  C14  C13  C11  -179.85  30.0  1
 EWM  Var_06    C16  C15  C14  C13   179.38  30.0  3
 EWM  Var_07    C17  C16  C15  C14  -179.73  30.0  1
 EWM  Var_08    C18  C17  C16  C15   179.41  30.0  3
 EWM  Var_09    C19  C18  C17  C16  -179.54  30.0  3
 EWM  Var_10    C20  C19  C18  C17   179.60  30.0  3
 EWM  Var_11    C21  C20  C19  C18  -179.48  30.0  3
 EWM  Var_12    H27  C21  C20  C19   -60.27  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
 EWM  chir_01  C1  C2  N7  C5  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
 EWM  plan-1  O9   0.020
 EWM  plan-1  C8   0.020
 EWM  plan-1  N7   0.020
 EWM  plan-1  C1   0.020
 EWM  plan-1  C10  0.020
 EWM  plan-1  H1   0.020
 EWM  plan-2  C1   0.020
 EWM  plan-2  OAP  0.020
 EWM  plan-2  C2   0.020
 EWM  plan-2  O6   0.020

