# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 02:18:20 2020
#   Inital geometry file: a 127 line input string
#   Ligand name: (2S,3R,4E)-2-aminooctadec-4-ene-1,3-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO
#
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
 SQS  SQS  (2S,3R,4E)-2-aminooctadec-4-ene-1,3-diol  ligand  58  21  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SQS
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
 SQS  C4   C  C1    0  -0.262    5.4869  -0.8703   0.4222
 SQS  C5   C  C1    0  -0.209    4.3961  -1.3619  -0.1574
 SQS  C6   C  CH2   0  -0.476    3.1031  -1.6335   0.5445
 SQS  C7   C  CH2   0  -0.416    1.9459  -0.8165  -0.0313
 SQS  C8   C  CH2   0  -0.414    0.5950  -1.1907   0.5656
 SQS  C10  C  CH2   0  -0.412   -1.9228  -0.8038   0.5154
 SQS  C13  C  CH2   0  -0.412   -5.5883   0.3358  -0.2238
 SQS  C15  C  CH2   0  -0.412   -8.1050   0.6710  -0.3839
 SQS  C17  C  CH2   0  -0.420  -10.6234   0.9934  -0.5662
 SQS  O3   O  OH1   0  -0.659    6.6917  -0.7172  -1.6780
 SQS  C3   C  CH1   0   0.011    6.7834  -0.5743  -0.2809
 SQS  C2   C  CH1   0  -0.172    7.3368   0.8035   0.1321
 SQS  N2   N  NH2   0  -0.789    7.5761   0.7911   1.5666
 SQS  C1   C  CH2   0  -0.135    8.5723   1.1660  -0.6892
 SQS  O1   O  OH1   0  -0.675    9.0358   2.4264  -0.2517
 SQS  C9   C  CH2   0  -0.412   -0.5595  -0.3917  -0.0261
 SQS  C11  C  CH2   0  -0.412   -3.0728  -0.0162  -0.0998
 SQS  C12  C  CH2   0  -0.412   -4.4432  -0.4429   0.4114
 SQS  C14  C  CH2   0  -0.412   -6.9632  -0.0972   0.2696
 SQS  C16  C  CH2   0  -0.406   -9.4823   0.2322   0.0973
 SQS  C18  C  CH3   0  -0.661  -11.9957   0.5429  -0.0850
 SQS  H1   H  H     0   0.242    5.4780  -0.6485   1.4845
 SQS  H2   H  H     0   0.229    4.4042  -1.5898  -1.2207
 SQS  H3   H  HCH2  0   0.224    2.8608  -2.6981   0.4456
 SQS  H4   H  HCH2  0   0.226    3.2037  -1.4349   1.6153
 SQS  H5   H  HCH2  0   0.216    2.1385   0.2488   0.1296
 SQS  H6   H  HCH2  0   0.213    1.9100  -0.9587  -1.1169
 SQS  H7   H  HCH2  0   0.208    0.4182  -2.2600   0.4043
 SQS  H8   H  HCH2  0   0.209    0.6202  -1.0482   1.6515
 SQS  H9   H  HCH2  0   0.206   -2.0742  -1.8730   0.3303
 SQS  H10  H  HCH2  0   0.207   -1.9378  -0.6805   1.6040
 SQS  H11  H  HCH2  0   0.206   -5.4542   1.4055  -0.0284
 SQS  H12  H  HCH2  0   0.206   -5.5418   0.2204  -1.3126
 SQS  H13  H  HCH2  0   0.206   -7.9792   1.7426  -0.1931
 SQS  H14  H  HCH2  0   0.206   -8.0456   0.5498  -1.4714
 SQS  H15  H  HCH2  0   0.210  -10.5019   2.0647  -0.3771
 SQS  H16  H  HCH2  0   0.210  -10.5562   0.8694  -1.6516
 SQS  H17  H  HOH1  0   0.445    6.0182  -0.1076  -2.0004
 SQS  H18  H  HCH1  0   0.231    7.5265  -1.3209   0.0345
 SQS  H19  H  HCH1  0   0.229    6.5611   1.5558  -0.0648
 SQS  H20  H  HNH2  0   0.337    8.3270   0.1421   1.7778
 SQS  H21  H  HNH2  0   0.352    7.9065   1.7001   1.8634
 SQS  H23  H  HCH2  0   0.181    9.3341   0.3848  -0.5447
 SQS  H24  H  HCH2  0   0.196    8.3286   1.1855  -1.7563
 SQS  H25  H  HOH1  0   0.455    9.8224   2.6483  -0.7573
 SQS  H26  H  HCH2  0   0.208   -0.4013   0.6756   0.1634
 SQS  H27  H  HCH2  0   0.206   -0.5554  -0.5084  -1.1157
 SQS  H28  H  HCH2  0   0.206   -2.9298   1.0522   0.0966
 SQS  H29  H  HCH2  0   0.206   -3.0431  -0.1286  -1.1895
 SQS  H30  H  HCH2  0   0.206   -4.4811  -0.3223   1.4998
 SQS  H31  H  HCH2  0   0.206   -4.5816  -1.5129   0.2212
 SQS  H32  H  HCH2  0   0.206   -7.0925  -1.1691   0.0830
 SQS  H33  H  HCH2  0   0.206   -7.0166   0.0283   1.3568
 SQS  H34  H  HCH2  0   0.205   -9.6056  -0.8407  -0.0888
 SQS  H35  H  HCH2  0   0.206   -9.5461   0.3589   1.1839
 SQS  H36  H  HCH3  0   0.216  -12.1560  -0.5170  -0.2903
 SQS  H37  H  HCH3  0   0.215  -12.1029   0.6877   0.9917
 SQS  H38  H  HCH3  0   0.225  -12.7963   1.0993  -0.5739

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
 SQS  O1   C1   single  1.412  0.020  1.412
 SQS  C1   C2   single  1.527  0.020  1.527
 SQS  N2   C2   single  1.454  0.020  1.454
 SQS  C2   C3   single  1.541  0.020  1.541
 SQS  O3   C3   single  1.407  0.020  1.407
 SQS  C3   C4   single  1.504  0.020  1.504
 SQS  C4   C5   double  1.329  0.020  1.329
 SQS  C5   C6   single  1.496  0.020  1.496
 SQS  C6   C7   single  1.529  0.020  1.529
 SQS  C7   C8   single  1.524  0.020  1.524
 SQS  C8   C9   single  1.524  0.020  1.524
 SQS  C9   C10  single  1.524  0.020  1.524
 SQS  C10  C11  single  1.524  0.020  1.524
 SQS  C11  C12  single  1.524  0.020  1.524
 SQS  C12  C13  single  1.523  0.020  1.523
 SQS  C18  C17  single  1.522  0.020  1.522
 SQS  C13  C14  single  1.524  0.020  1.524
 SQS  C17  C16  single  1.524  0.020  1.524
 SQS  C16  C15  single  1.523  0.020  1.523
 SQS  C14  C15  single  1.523  0.020  1.523
 SQS  C4   H1   single  0.930  0.020  1.080
 SQS  C5   H2   single  0.930  0.020  1.080
 SQS  C6   H3   single  0.970  0.020  1.090
 SQS  C6   H4   single  0.970  0.020  1.090
 SQS  C7   H5   single  0.970  0.020  1.090
 SQS  C7   H6   single  0.970  0.020  1.090
 SQS  C8   H7   single  0.970  0.020  1.090
 SQS  C8   H8   single  0.970  0.020  1.090
 SQS  C10  H9   single  0.970  0.020  1.090
 SQS  C10  H10  single  0.970  0.020  1.090
 SQS  C13  H11  single  0.970  0.020  1.090
 SQS  C13  H12  single  0.970  0.020  1.090
 SQS  C15  H13  single  0.970  0.020  1.090
 SQS  C15  H14  single  0.970  0.020  1.090
 SQS  C17  H15  single  0.970  0.020  1.090
 SQS  C17  H16  single  0.970  0.020  1.090
 SQS  O3   H17  single  0.850  0.020  0.980
 SQS  C3   H18  single  0.970  0.020  1.090
 SQS  C2   H19  single  0.970  0.020  1.090
 SQS  N2   H20  single  0.890  0.020  1.040
 SQS  N2   H21  single  0.890  0.020  1.040
 SQS  C1   H23  single  0.970  0.020  1.090
 SQS  C1   H24  single  0.970  0.020  1.090
 SQS  O1   H25  single  0.850  0.020  0.980
 SQS  C9   H26  single  0.970  0.020  1.090
 SQS  C9   H27  single  0.970  0.020  1.090
 SQS  C11  H28  single  0.970  0.020  1.090
 SQS  C11  H29  single  0.970  0.020  1.090
 SQS  C12  H30  single  0.970  0.020  1.090
 SQS  C12  H31  single  0.970  0.020  1.090
 SQS  C14  H32  single  0.970  0.020  1.090
 SQS  C14  H33  single  0.970  0.020  1.090
 SQS  C16  H34  single  0.970  0.020  1.090
 SQS  C16  H35  single  0.970  0.020  1.090
 SQS  C18  H36  single  0.970  0.020  1.090
 SQS  C18  H37  single  0.970  0.020  1.090
 SQS  C18  H38  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
 SQS  H1   C4   C3   115.12  3.000
 SQS  H1   C4   C5   119.71  3.000
 SQS  C3   C4   C5   125.18  3.000
 SQS  H2   C5   C6   115.29  3.000
 SQS  H2   C5   C4   119.84  3.000
 SQS  C6   C5   C4   124.87  3.000
 SQS  H4   C6   H3   106.56  3.000
 SQS  H4   C6   C7   109.96  3.000
 SQS  H3   C6   C7   108.52  3.000
 SQS  H4   C6   C5   110.29  3.000
 SQS  H3   C6   C5   108.97  3.000
 SQS  C7   C6   C5   112.36  3.000
 SQS  H6   C7   H5   106.13  3.000
 SQS  H6   C7   C8   109.11  3.000
 SQS  H5   C7   C8   109.72  3.000
 SQS  H6   C7   C6   109.18  3.000
 SQS  H5   C7   C6   109.36  3.000
 SQS  C8   C7   C6   113.09  3.000
 SQS  H8   C8   H7   106.05  3.000
 SQS  H8   C8   C9   109.52  3.000
 SQS  H7   C8   C9   109.41  3.000
 SQS  H8   C8   C7   109.63  3.000
 SQS  H7   C8   C7   108.97  3.000
 SQS  C9   C8   C7   113.01  3.000
 SQS  H10  C10  H9   106.01  3.000
 SQS  H10  C10  C11  109.43  3.000
 SQS  H9   C10  C11  109.39  3.000
 SQS  H10  C10  C9   109.57  3.000
 SQS  H9   C10  C9   109.12  3.000
 SQS  C11  C10  C9   113.09  3.000
 SQS  H12  C13  H11  105.94  3.000
 SQS  H12  C13  C14  109.27  3.000
 SQS  H11  C13  C14  109.28  3.000
 SQS  H12  C13  C12  109.18  3.000
 SQS  H11  C13  C12  109.43  3.000
 SQS  C14  C13  C12  113.46  3.000
 SQS  H14  C15  H13  105.94  3.000
 SQS  H14  C15  C16  109.31  3.000
 SQS  H13  C15  C16  109.30  3.000
 SQS  H14  C15  C14  109.23  3.000
 SQS  H13  C15  C14  109.41  3.000
 SQS  C16  C15  C14  113.38  3.000
 SQS  H16  C17  H15  105.99  3.000
 SQS  H16  C17  C18  109.59  3.000
 SQS  H15  C17  C18  109.57  3.000
 SQS  H16  C17  C16  109.22  3.000
 SQS  H15  C17  C16  109.30  3.000
 SQS  C18  C17  C16  112.93  3.000
 SQS  H17  O3   C3   108.26  3.000
 SQS  H18  C3   C2   106.70  3.000
 SQS  H18  C3   O3   105.06  3.000
 SQS  C2   C3   O3   112.34  3.000
 SQS  H18  C3   C4   108.35  3.000
 SQS  O3   C3   C4   112.82  3.000
 SQS  C2   C3   C4   111.11  3.000
 SQS  H19  C2   C1   108.20  3.000
 SQS  H19  C2   N2   107.39  3.000
 SQS  C1   C2   N2   113.54  3.000
 SQS  H19  C2   C3   108.10  3.000
 SQS  N2   C2   C3   108.41  3.000
 SQS  C1   C2   C3   111.01  3.000
 SQS  H21  N2   H20  105.78  3.000
 SQS  H21  N2   C2   109.60  3.000
 SQS  H20  N2   C2   109.42  3.000
 SQS  H24  C1   H23  107.14  3.000
 SQS  H24  C1   O1   111.05  3.000
 SQS  H23  C1   O1   111.45  3.000
 SQS  H24  C1   C2   110.38  3.000
 SQS  H23  C1   C2   108.71  3.000
 SQS  O1   C1   C2   108.10  3.000
 SQS  H25  O1   C1   108.16  3.000
 SQS  H27  C9   H26  105.97  3.000
 SQS  H27  C9   C10  109.14  3.000
 SQS  H26  C9   C10  109.34  3.000
 SQS  H27  C9   C8   109.12  3.000
 SQS  H26  C9   C8   109.53  3.000
 SQS  C10  C9   C8   113.47  3.000
 SQS  H29  C11  H28  105.94  3.000
 SQS  H29  C11  C12  109.22  3.000
 SQS  H28  C11  C12  109.29  3.000
 SQS  H29  C11  C10  109.15  3.000
 SQS  H28  C11  C10  109.46  3.000
 SQS  C12  C11  C10  113.50  3.000
 SQS  H31  C12  H30  106.00  3.000
 SQS  H31  C12  C11  109.20  3.000
 SQS  H30  C12  C11  109.49  3.000
 SQS  H31  C12  C13  109.38  3.000
 SQS  H30  C12  C13  109.38  3.000
 SQS  C11  C12  C13  113.14  3.000
 SQS  H33  C14  H32  105.98  3.000
 SQS  H33  C14  C15  109.35  3.000
 SQS  H32  C14  C15  109.38  3.000
 SQS  H33  C14  C13  109.44  3.000
 SQS  H32  C14  C13  109.23  3.000
 SQS  C15  C14  C13  113.21  3.000
 SQS  H35  C16  H34  105.96  3.000
 SQS  H35  C16  C17  109.29  3.000
 SQS  H34  C16  C17  109.32  3.000
 SQS  H35  C16  C15  109.43  3.000
 SQS  H34  C16  C15  109.27  3.000
 SQS  C17  C16  C15  113.31  3.000
 SQS  H38  C18  H37  107.60  3.000
 SQS  H38  C18  H36  107.66  3.000
 SQS  H37  C18  H36  107.45  3.000
 SQS  H38  C18  C17  111.65  3.000
 SQS  H37  C18  C17  111.16  3.000
 SQS  H36  C18  C17  111.12  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
 SQS  Var_01  C3   C4   C5   C6   -178.99   0.0  2
 SQS  Var_02  C7   C6   C5   C4    119.19  30.0  3
 SQS  Var_03  C8   C7   C6   C5    173.66  30.0  3
 SQS  Var_04  C9   C8   C7   C6   -179.05  30.0  3
 SQS  Var_05  C10  C9   C8   C7    177.25  30.0  3
 SQS  Var_06  C11  C10  C9   C8   -179.00  30.0  3
 SQS  Var_07  C13  C12  C11  C10  -179.16  30.0  3
 SQS  Var_08  C16  C15  C14  C13   179.47  30.0  3
 SQS  Var_09  C18  C17  C16  C15   179.68  30.0  1
 SQS  Var_10  C12  C13  C14  C15  -179.17  30.0  1
 SQS  Var_11  C14  C15  C16  C17  -179.51  30.0  3
 SQS  Var_12  C12  C11  C10  C9    178.67  30.0  3
 SQS  Var_13  C14  C13  C12  C11   179.28  30.0  3
 SQS  Var_14  H36  C18  C17  C16   -59.69  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
 SQS  chir_01  C3  C2  O3  C4  positiv
 SQS  chir_02  C2  N2  C3  C1  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
 SQS  plan-1  C4  0.020
 SQS  plan-1  C5  0.020
 SQS  plan-1  C6  0.020
 SQS  plan-1  C3  0.020
 SQS  plan-1  H1  0.020
 SQS  plan-1  H2  0.020

