# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 10:21:27 2020
#   Inital geometry file: a 150 line input string
#   Ligand name: (5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-tetraenamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCC\C=C/C/C=C\C\C=C/C\C=C/CCCC(=O)NCCO
#
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
 E7Y  E7Y  (5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-tetraenamide  ligand  62  25  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_E7Y
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
 E7Y  C10  C  C     0   0.553   -7.3877   0.4462   0.8418
 E7Y  C11  C  C1    0  -0.200   -2.1415  -1.0155  -1.5586
 E7Y  C12  C  CH2   0  -0.577   -1.3285  -0.6095  -0.3625
 E7Y  C13  C  C1    0  -0.203   -0.1787  -1.5539  -0.1597
 E7Y  C15  C  CH2   0  -0.579    1.7554   0.0391  -0.5889
 E7Y  C16  C  C1    0  -0.205    2.4925   0.5607   0.6111
 E7Y  C19  C  C1    0  -0.210    5.5551   1.6518  -0.6890
 E7Y  C21  C  CH2   0  -0.489    7.8813   1.2705   0.2659
 E7Y  C22  C  CH2   0  -0.414    9.1124   1.0416  -0.6120
 E7Y  C23  C  CH2   0  -0.408   10.2199   0.2865   0.1106
 E7Y  C25  C  CH3   0  -0.662   12.5524  -0.7008  -0.0205
 E7Y  C18  C  CH2   0  -0.577    4.8804   0.3846  -0.2464
 E7Y  C20  C  C1    0  -0.207    6.8110   2.0289  -0.4532
 E7Y  N01  N  NH1   0  -0.632   -8.6389   0.0437   1.1170
 E7Y  O02  O  O     0  -0.508   -7.0868   1.6195   0.6581
 E7Y  C03  C  CH2   0  -0.302   -9.7699   0.9307   1.2642
 E7Y  C04  C  CH2   0  -0.169  -10.9962   0.3850   0.5657
 E7Y  O05  O  OH1   0  -0.674  -11.3308  -0.8542   1.1523
 E7Y  C06  C  C1    0  -0.218   -3.4009  -1.4490  -1.5675
 E7Y  C07  C  CH2   0  -0.495   -4.3186  -1.5918  -0.3935
 E7Y  C08  C  CH2   0  -0.415   -5.3929  -0.5037  -0.3847
 E7Y  C09  C  CH2   0  -0.575   -6.3552  -0.6594   0.7871
 E7Y  C14  C  C1    0  -0.205    1.1207  -1.2856  -0.2749
 E7Y  C17  C  C1    0  -0.204    3.8095   0.6888   0.7612
 E7Y  C24  C  CH2   0  -0.420   11.4598   0.0701  -0.7482
 E7Y  H1   H  H     0   0.236   -1.6168  -0.9546  -2.5080
 E7Y  H2   H  HCH2  0   0.252   -0.9694   0.4123  -0.5041
 E7Y  H3   H  HCH2  0   0.252   -1.9475  -0.5971   0.5378
 E7Y  H4   H  H     0   0.239   -0.4646  -2.5724   0.0870
 E7Y  H5   H  HCH2  0   0.253    1.0002   0.7686  -0.8900
 E7Y  H6   H  HCH2  0   0.253    2.4308  -0.0762  -1.4396
 E7Y  H7   H  H     0   0.239    1.8597   0.8365   1.4500
 E7Y  H8   H  H     0   0.235    4.9160   2.3365  -1.2397
 E7Y  H9   H  HCH2  0   0.230    7.5126   0.3093   0.6303
 E7Y  H10  H  HCH2  0   0.230    8.1866   1.8365   1.1536
 E7Y  H11  H  HCH2  0   0.216    8.8180   0.4883  -1.5095
 E7Y  H12  H  HCH2  0   0.213    9.4945   2.0071  -0.9607
 E7Y  H13  H  HCH2  0   0.208   10.4992   0.8311   1.0196
 E7Y  H14  H  HCH2  0   0.209    9.8374  -0.6841   0.4460
 E7Y  H15  H  HCH3  0   0.226   13.4382  -0.8294  -0.6432
 E7Y  H16  H  HCH3  0   0.216   12.8596  -0.1810   0.8889
 E7Y  H17  H  HCH3  0   0.216   12.2051  -1.6938   0.2712
 E7Y  H18  H  HCH2  0   0.250    4.4615  -0.1261  -1.1167
 E7Y  H19  H  HCH2  0   0.253    5.6017  -0.3039   0.1994
 E7Y  H20  H  H     0   0.231    7.1197   2.9972  -0.8402
 E7Y  H21  H  HNH1  0   0.395   -8.8021  -0.9361   1.2837
 E7Y  H22  H  HCH2  0   0.240   -9.9905   1.1003   2.3233
 E7Y  H23  H  HCH2  0   0.252   -9.5182   1.8966   0.8302
 E7Y  H24  H  HCH2  0   0.208  -11.8063   1.1172   0.6701
 E7Y  H25  H  HCH2  0   0.206  -10.7855   0.2822  -0.5053
 E7Y  H26  H  HOH1  0   0.459  -12.0102  -1.2723   0.6161
 E7Y  H27  H  H     0   0.234   -3.8361  -1.7012  -2.5308
 E7Y  H28  H  HCH2  0   0.235   -4.8023  -2.5732  -0.4320
 E7Y  H29  H  HCH2  0   0.234   -3.7644  -1.5599   0.5475
 E7Y  H30  H  HCH2  0   0.232   -4.9106   0.4744  -0.3379
 E7Y  H31  H  HCH2  0   0.230   -5.9513  -0.5316  -1.3250
 E7Y  H32  H  HCH2  0   0.264   -5.7919  -0.6283   1.7260
 E7Y  H33  H  HCH2  0   0.248   -6.8349  -1.6408   0.7522
 E7Y  H34  H  H     0   0.239    1.8224  -2.0956  -0.0978
 E7Y  H35  H  H     0   0.239    4.1738   1.0800   1.7068
 E7Y  H36  H  HCH2  0   0.211   11.1784  -0.4641  -1.6612
 E7Y  H37  H  HCH2  0   0.211   11.8482   1.0404  -1.0730

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
 E7Y  C25  C24  single  1.522  0.020  1.522
 E7Y  C24  C23  single  1.524  0.020  1.524
 E7Y  C22  C23  single  1.523  0.020  1.523
 E7Y  C22  C21  single  1.529  0.020  1.529
 E7Y  C20  C19  double  1.332  0.020  1.332
 E7Y  C20  C21  single  1.496  0.020  1.496
 E7Y  C19  C18  single  1.502  0.020  1.502
 E7Y  C18  C17  single  1.502  0.020  1.502
 E7Y  C17  C16  double  1.332  0.020  1.332
 E7Y  C16  C15  single  1.502  0.020  1.502
 E7Y  C07  C08  single  1.529  0.020  1.529
 E7Y  C07  C06  single  1.497  0.020  1.497
 E7Y  C12  C13  single  1.502  0.020  1.502
 E7Y  C12  C11  single  1.502  0.020  1.502
 E7Y  C08  C09  single  1.524  0.020  1.524
 E7Y  C15  C14  single  1.502  0.020  1.502
 E7Y  C13  C14  double  1.332  0.020  1.332
 E7Y  C06  C11  double  1.332  0.020  1.332
 E7Y  C04  O05  single  1.411  0.020  1.411
 E7Y  C04  C03  single  1.513  0.020  1.513
 E7Y  C09  C10  single  1.514  0.020  1.514
 E7Y  C10  O02  double  1.225  0.020  1.225
 E7Y  C10  N01  single  1.343  0.020  1.343
 E7Y  N01  C03  single  1.445  0.020  1.445
 E7Y  C11  H1   single  0.930  0.020  1.080
 E7Y  C12  H2   single  0.970  0.020  1.090
 E7Y  C12  H3   single  0.970  0.020  1.090
 E7Y  C13  H4   single  0.930  0.020  1.080
 E7Y  C15  H5   single  0.970  0.020  1.090
 E7Y  C15  H6   single  0.970  0.020  1.090
 E7Y  C16  H7   single  0.930  0.020  1.080
 E7Y  C19  H8   single  0.930  0.020  1.080
 E7Y  C21  H9   single  0.970  0.020  1.090
 E7Y  C21  H10  single  0.970  0.020  1.090
 E7Y  C22  H11  single  0.970  0.020  1.090
 E7Y  C22  H12  single  0.970  0.020  1.090
 E7Y  C23  H13  single  0.970  0.020  1.090
 E7Y  C23  H14  single  0.970  0.020  1.090
 E7Y  C25  H15  single  0.970  0.020  1.090
 E7Y  C25  H16  single  0.970  0.020  1.090
 E7Y  C25  H17  single  0.970  0.020  1.090
 E7Y  C18  H18  single  0.970  0.020  1.090
 E7Y  C18  H19  single  0.970  0.020  1.090
 E7Y  C20  H20  single  0.930  0.020  1.080
 E7Y  N01  H21  single  0.860  0.020  1.020
 E7Y  C03  H22  single  0.970  0.020  1.090
 E7Y  C03  H23  single  0.970  0.020  1.090
 E7Y  C04  H24  single  0.970  0.020  1.090
 E7Y  C04  H25  single  0.970  0.020  1.090
 E7Y  O05  H26  single  0.850  0.020  0.980
 E7Y  C06  H27  single  0.930  0.020  1.080
 E7Y  C07  H28  single  0.970  0.020  1.090
 E7Y  C07  H29  single  0.970  0.020  1.090
 E7Y  C08  H30  single  0.970  0.020  1.090
 E7Y  C08  H31  single  0.970  0.020  1.090
 E7Y  C09  H32  single  0.970  0.020  1.090
 E7Y  C09  H33  single  0.970  0.020  1.090
 E7Y  C14  H34  single  0.930  0.020  1.080
 E7Y  C17  H35  single  0.930  0.020  1.080
 E7Y  C24  H36  single  0.970  0.020  1.090
 E7Y  C24  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
 E7Y  C09  C10  O02  121.77  3.000
 E7Y  O02  C10  N01  123.13  3.000
 E7Y  C09  C10  N01  115.09  3.000
 E7Y  H1   C11  C06  117.97  3.000
 E7Y  H1   C11  C12  114.79  3.000
 E7Y  C06  C11  C12  127.23  3.000
 E7Y  H3   C12  H2   106.40  3.000
 E7Y  H3   C12  C13  109.25  3.000
 E7Y  H2   C12  C13  110.73  3.000
 E7Y  H3   C12  C11  110.65  3.000
 E7Y  H2   C12  C11  109.12  3.000
 E7Y  C13  C12  C11  110.61  3.000
 E7Y  H4   C13  C14  117.73  3.000
 E7Y  H4   C13  C12  114.76  3.000
 E7Y  C14  C13  C12  127.50  3.000
 E7Y  H6   C15  H5   106.46  3.000
 E7Y  H6   C15  C14  109.33  3.000
 E7Y  H5   C15  C14  110.76  3.000
 E7Y  H6   C15  C16  110.82  3.000
 E7Y  H5   C15  C16  109.12  3.000
 E7Y  C14  C15  C16  110.28  3.000
 E7Y  H7   C16  C17  117.68  3.000
 E7Y  H7   C16  C15  114.80  3.000
 E7Y  C17  C16  C15  127.51  3.000
 E7Y  H8   C19  C20  117.77  3.000
 E7Y  H8   C19  C18  114.63  3.000
 E7Y  C20  C19  C18  127.58  3.000
 E7Y  H10  C21  H9   106.16  3.000
 E7Y  H10  C21  C20  109.07  3.000
 E7Y  H9   C21  C20  111.41  3.000
 E7Y  H10  C21  C22  108.54  3.000
 E7Y  H9   C21  C22  109.36  3.000
 E7Y  C20  C21  C22  112.08  3.000
 E7Y  H12  C22  H11  106.16  3.000
 E7Y  H12  C22  C23  109.54  3.000
 E7Y  H11  C22  C23  109.51  3.000
 E7Y  H12  C22  C21  109.36  3.000
 E7Y  H11  C22  C21  109.26  3.000
 E7Y  C23  C22  C21  112.79  3.000
 E7Y  H14  C23  H13  105.98  3.000
 E7Y  H14  C23  C24  109.32  3.000
 E7Y  H13  C23  C24  109.32  3.000
 E7Y  H14  C23  C22  109.30  3.000
 E7Y  H13  C23  C22  109.42  3.000
 E7Y  C24  C23  C22  113.25  3.000
 E7Y  H17  C25  H16  107.46  3.000
 E7Y  H17  C25  H15  107.68  3.000
 E7Y  H16  C25  H15  107.65  3.000
 E7Y  H17  C25  C24  111.10  3.000
 E7Y  H16  C25  C24  111.05  3.000
 E7Y  H15  C25  C24  111.70  3.000
 E7Y  H19  C18  H18  106.49  3.000
 E7Y  H19  C18  C17  108.95  3.000
 E7Y  H18  C18  C17  110.84  3.000
 E7Y  H19  C18  C19  110.82  3.000
 E7Y  H18  C18  C19  109.38  3.000
 E7Y  C17  C18  C19  110.31  3.000
 E7Y  H20  C20  C21  114.80  3.000
 E7Y  H20  C20  C19  117.16  3.000
 E7Y  C21  C20  C19  128.03  3.000
 E7Y  H21  N01  C03  116.97  3.000
 E7Y  H21  N01  C10  118.45  3.000
 E7Y  C03  N01  C10  124.49  3.000
 E7Y  H23  C03  H22  107.15  3.000
 E7Y  H23  C03  C04  108.87  3.000
 E7Y  H22  C03  C04  109.82  3.000
 E7Y  H23  C03  N01  108.85  3.000
 E7Y  H22  C03  N01  110.57  3.000
 E7Y  C04  C03  N01  111.46  3.000
 E7Y  H25  C04  H24  107.31  3.000
 E7Y  H25  C04  O05  111.67  3.000
 E7Y  H24  C04  O05  111.81  3.000
 E7Y  H25  C04  C03  109.21  3.000
 E7Y  H24  C04  C03  108.29  3.000
 E7Y  O05  C04  C03  108.48  3.000
 E7Y  H26  O05  C04  108.52  3.000
 E7Y  H27  C06  C07  115.31  3.000
 E7Y  H27  C06  C11  117.40  3.000
 E7Y  C07  C06  C11  127.26  3.000
 E7Y  H29  C07  H28  106.29  3.000
 E7Y  H29  C07  C08  109.31  3.000
 E7Y  H28  C07  C08  109.13  3.000
 E7Y  H29  C07  C06  111.21  3.000
 E7Y  H28  C07  C06  109.19  3.000
 E7Y  C08  C07  C06  111.56  3.000
 E7Y  H31  C08  H30  106.57  3.000
 E7Y  H31  C08  C09  109.63  3.000
 E7Y  H30  C08  C09  109.73  3.000
 E7Y  H31  C08  C07  109.60  3.000
 E7Y  H30  C08  C07  109.11  3.000
 E7Y  C09  C08  C07  112.04  3.000
 E7Y  H33  C09  H32  106.17  3.000
 E7Y  H33  C09  C08  110.14  3.000
 E7Y  H32  C09  C08  109.36  3.000
 E7Y  H33  C09  C10  110.95  3.000
 E7Y  H32  C09  C10  107.40  3.000
 E7Y  C08  C09  C10  112.57  3.000
 E7Y  H34  C14  C15  114.76  3.000
 E7Y  H34  C14  C13  117.77  3.000
 E7Y  C15  C14  C13  127.45  3.000
 E7Y  H35  C17  C18  114.70  3.000
 E7Y  H35  C17  C16  117.68  3.000
 E7Y  C18  C17  C16  127.60  3.000
 E7Y  H37  C24  H36  106.05  3.000
 E7Y  H37  C24  C25  109.64  3.000
 E7Y  H36  C24  C25  109.64  3.000
 E7Y  H37  C24  C23  109.28  3.000
 E7Y  H36  C24  C23  109.29  3.000
 E7Y  C25  C24  C23  112.73  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
 E7Y  CONST_01  C03  N01  C10  O02     0.00   0.0  0
 E7Y  CONST_02  C09  C10  N01  C03   180.00   0.0  0
 E7Y  CONST_03  H21  N01  C10  O02   180.00   0.0  0
 E7Y  Var_01    C15  C14  C13  C12     2.33   0.0  2
 E7Y  Var_02    C07  C06  C11  C12     2.18   0.0  2
 E7Y  Var_03    C18  C17  C16  C15     2.10   0.0  2
 E7Y  Var_04    C18  C19  C20  C21     2.43   0.0  2
 E7Y  Var_05    C07  C08  C09  C10   177.52  30.0  1
 E7Y  Var_06    C04  C03  N01  C10   137.05  30.0  3
 E7Y  Var_07    C14  C13  C12  C11   113.77  30.0  3
 E7Y  Var_08    C08  C07  C06  C11   106.50  30.0  1
 E7Y  Var_09    C06  C11  C12  C13   114.35  30.0  3
 E7Y  Var_10    C16  C15  C14  C13   111.17  30.0  2
 E7Y  Var_11    C19  C18  C17  C16   112.16  30.0  2
 E7Y  Var_12    C22  C21  C20  C19   121.68  30.0  3
 E7Y  Var_13    C24  C23  C22  C21  -179.17  30.0  3
 E7Y  Var_14    C25  C24  C23  C22  -179.28  30.0  2
 E7Y  Var_15    C20  C21  C22  C23   179.24  30.0  3
 E7Y  Var_16    C17  C18  C19  C20   112.51  30.0  3
 E7Y  Var_17    C08  C09  C10  N01   137.21  30.0  1
 E7Y  Var_18    O05  C04  C03  N01    61.06  30.0  1
 E7Y  Var_19    C09  C08  C07  C06   178.56  30.0  3
 E7Y  Var_20    C17  C16  C15  C14   111.12  30.0  2
 E7Y  Var_21    H15  C25  C24  C23  -178.91  30.0  3

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
 E7Y  plan-1  C10  0.020
 E7Y  plan-1  N01  0.020
 E7Y  plan-1  O02  0.020
 E7Y  plan-1  C03  0.020
 E7Y  plan-1  C09  0.020
 E7Y  plan-1  H21  0.020
 E7Y  plan-2  C19  0.020
 E7Y  plan-2  C21  0.020
 E7Y  plan-2  C18  0.020
 E7Y  plan-2  C20  0.020
 E7Y  plan-2  H8   0.020
 E7Y  plan-2  H20  0.020
 E7Y  plan-3  C15  0.020
 E7Y  plan-3  C16  0.020
 E7Y  plan-3  C18  0.020
 E7Y  plan-3  C17  0.020
 E7Y  plan-3  H7   0.020
 E7Y  plan-3  H35  0.020
 E7Y  plan-4  C12  0.020
 E7Y  plan-4  C13  0.020
 E7Y  plan-4  C15  0.020
 E7Y  plan-4  C14  0.020
 E7Y  plan-4  H4   0.020
 E7Y  plan-4  H34  0.020
 E7Y  plan-5  C11  0.020
 E7Y  plan-5  C12  0.020
 E7Y  plan-5  C06  0.020
 E7Y  plan-5  C07  0.020
 E7Y  plan-5  H1   0.020
 E7Y  plan-5  H27  0.020

