# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May 28 13:04:50 2020
#   Inital geometry file: a 127 line input string
#   Ligand name: 2-[(~{E})-[(~{E})-2-oxidanylidenehexadec-5-enylidene]amino]ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCC\C=C\CCC(=O)C=NCC(O)=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
 T65  T65  '2-[(~{E})-[(~{E})-2-oxidanylidenehexadec-5-enylidene]amino]ethanoic acid'  ligand  53  22  .  2021-08-23  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_T65
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
 T65  O2   O  OH1   0  -0.591  -9.1788  -2.9395   0.8404
 T65  C17  C  C     0   0.538  -8.5386  -1.7959   0.6401
 T65  O1   O  O     0  -0.431  -8.9117  -0.7301   1.0520
 T65  C16  C  CH2   0  -0.438  -7.2759  -2.0205  -0.1584
 T65  N    N  N     0  -0.285  -6.6551  -0.7648  -0.4712
 T65  C15  C  C1    0  -0.102  -5.4495  -0.6095  -0.1459
 T65  C14  C  C     0   0.359  -4.7544   0.6911  -0.4552
 T65  O    O  O     0  -0.375  -5.3233   1.5782  -1.0431
 T65  C13  C  CH2   0  -0.583  -3.3391   0.7741   0.0280
 T65  C12  C  CH2   0  -0.484  -2.6534   2.1096  -0.2254
 T65  C11  C  C1    0  -0.216  -1.2812   2.1391   0.3703
 T65  C10  C  C1    0  -0.207  -0.1586   2.3855  -0.2984
 T65  C9   C  CH2   0  -0.480   1.2061   2.4168   0.3137
 T65  C8   C  CH2   0  -0.415   2.1869   1.4598  -0.3640
 T65  C7   C  CH2   0  -0.414   3.5424   1.4232   0.3302
 T65  C    C  CH2   0  -0.412   4.5604   0.5372  -0.3765
 T65  C1   C  CH2   0  -0.412   5.8722   0.4074   0.3872
 T65  C2   C  CH2   0  -0.412   6.9122  -0.4392  -0.3352
 T65  C3   C  CH2   0  -0.412   8.1968  -0.6223   0.4635
 T65  C4   C  CH2   0  -0.406   9.2475  -1.4506  -0.2647
 T65  C5   C  CH2   0  -0.419  10.5225  -1.6549   0.5445
 T65  C6   C  CH3   0  -0.663  11.5671  -2.4762  -0.1985
 T65  H1   H  HOH1  0   0.486  -9.9735  -2.7894   1.3743
 T65  H2   H  HCH2  0   0.269  -6.6299  -2.7154   0.3949
 T65  H3   H  HCH2  0   0.304  -7.5468  -2.5180  -1.0950
 T65  H4   H  H     0   0.252  -4.8618  -1.3750   0.3711
 T65  H5   H  HCH2  0   0.280  -3.3383   0.5311   1.0979
 T65  H6   H  HCH2  0   0.286  -2.7821  -0.0470  -0.4402
 T65  H7   H  HCH2  0   0.244  -2.6020   2.3102  -1.2976
 T65  H8   H  HCH2  0   0.243  -3.2582   2.9077   0.2165
 T65  H9   H  H     0   0.231  -1.2211   1.9445   1.4400
 T65  H10  H  H     0   0.229  -0.2146   2.5780  -1.3687
 T65  H11  H  HCH2  0   0.227   1.6115   3.4331   0.2503
 T65  H12  H  HCH2  0   0.225   1.1331   2.1798   1.3794
 T65  H13  H  HCH2  0   0.215   1.7604   0.4517  -0.3808
 T65  H14  H  HCH2  0   0.213   2.3157   1.7542  -1.4111
 T65  H15  H  HCH2  0   0.209   3.9412   2.4406   0.4106
 T65  H16  H  HCH2  0   0.208   3.4059   1.0709   1.3587
 T65  H17  H  HCH2  0   0.207   4.1321  -0.4598  -0.5295
 T65  H18  H  HCH2  0   0.207   4.7567   0.9376  -1.3772
 T65  H19  H  HCH2  0   0.207   6.2861   1.4043   0.5772
 T65  H20  H  HCH2  0   0.206   5.6717  -0.0278   1.3727
 T65  H21  H  HCH2  0   0.206   6.4856  -1.4222  -0.5651
 T65  H22  H  HCH2  0   0.207   7.1462   0.0212  -1.3015
 T65  H23  H  HCH2  0   0.206   8.6165   0.3599   0.7094
 T65  H24  H  HCH2  0   0.206   7.9610  -1.0975   1.4223
 T65  H25  H  HCH2  0   0.206   8.8243  -2.4273  -0.5258
 T65  H26  H  HCH2  0   0.206   9.4958  -0.9662  -1.2159
 T65  H27  H  HCH2  0   0.210  10.9426  -0.6798   0.8107
 T65  H28  H  HCH2  0   0.210  10.2739  -2.1452   1.4910
 T65  H29  H  HCH3  0   0.216  11.1840  -3.4679  -0.4464
 T65  H30  H  HCH3  0   0.216  11.8525  -1.9923  -1.1344
 T65  H31  H  HCH3  0   0.226  12.4726  -2.6097   0.3945

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
 T65  C2   C3   single  1.524  0.020  1.524
 T65  C2   C1   single  1.523  0.020  1.523
 T65  C5   C4   single  1.524  0.020  1.524
 T65  C5   C6   single  1.522  0.020  1.522
 T65  C7   C    single  1.523  0.020  1.523
 T65  C7   C8   single  1.523  0.020  1.523
 T65  C3   C4   single  1.523  0.020  1.523
 T65  C    C1   single  1.523  0.020  1.523
 T65  C8   C9   single  1.529  0.020  1.529
 T65  C9   C10  single  1.496  0.020  1.496
 T65  C10  C11  double  1.330  0.020  1.330
 T65  C11  C12  single  1.496  0.020  1.496
 T65  C12  C13  single  1.523  0.020  1.523
 T65  C13  C14  single  1.498  0.020  1.498
 T65  C14  C15  single  1.507  0.020  1.507
 T65  C14  O    double  1.207  0.020  1.207
 T65  C15  N    double  1.258  0.020  1.258
 T65  N    C16  single  1.435  0.020  1.435
 T65  C16  C17  single  1.511  0.020  1.511
 T65  C17  O1   double  1.202  0.020  1.202
 T65  C17  O2   single  1.326  0.020  1.326
 T65  O2   H1   single  0.850  0.020  0.980
 T65  C16  H2   single  0.970  0.020  1.090
 T65  C16  H3   single  0.970  0.020  1.090
 T65  C15  H4   single  0.930  0.020  1.080
 T65  C13  H5   single  0.970  0.020  1.090
 T65  C13  H6   single  0.970  0.020  1.090
 T65  C12  H7   single  0.970  0.020  1.090
 T65  C12  H8   single  0.970  0.020  1.090
 T65  C11  H9   single  0.930  0.020  1.080
 T65  C10  H10  single  0.930  0.020  1.080
 T65  C9   H11  single  0.970  0.020  1.090
 T65  C9   H12  single  0.970  0.020  1.090
 T65  C8   H13  single  0.970  0.020  1.090
 T65  C8   H14  single  0.970  0.020  1.090
 T65  C7   H15  single  0.970  0.020  1.090
 T65  C7   H16  single  0.970  0.020  1.090
 T65  C    H17  single  0.970  0.020  1.090
 T65  C    H18  single  0.970  0.020  1.090
 T65  C1   H19  single  0.970  0.020  1.090
 T65  C1   H20  single  0.970  0.020  1.090
 T65  C2   H21  single  0.970  0.020  1.090
 T65  C2   H22  single  0.970  0.020  1.090
 T65  C3   H23  single  0.970  0.020  1.090
 T65  C3   H24  single  0.970  0.020  1.090
 T65  C4   H25  single  0.970  0.020  1.090
 T65  C4   H26  single  0.970  0.020  1.090
 T65  C5   H27  single  0.970  0.020  1.090
 T65  C5   H28  single  0.970  0.020  1.090
 T65  C6   H29  single  0.970  0.020  1.090
 T65  C6   H30  single  0.970  0.020  1.090
 T65  C6   H31  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
 T65  H1   O2   C17  110.22  3.000
 T65  C16  C17  O1   124.92  3.000
 T65  O1   C17  O2   124.28  3.000
 T65  C16  C17  O2   110.80  3.000
 T65  H3   C16  H2   106.81  3.000
 T65  H3   C16  N    108.55  3.000
 T65  H2   C16  N    114.13  3.000
 T65  H3   C16  C17  108.24  3.000
 T65  H2   C16  C17  108.63  3.000
 T65  N    C16  C17  110.28  3.000
 T65  C15  N    C16  117.77  3.000
 T65  H4   C15  C14  116.92  3.000
 T65  H4   C15  N    123.38  3.000
 T65  C14  C15  N    119.70  3.000
 T65  C13  C14  O    124.18  3.000
 T65  O    C14  C15  121.14  3.000
 T65  C13  C14  C15  114.68  3.000
 T65  H6   C13  H5   104.48  3.000
 T65  H6   C13  C12  110.91  3.000
 T65  H5   C13  C12  110.87  3.000
 T65  H6   C13  C14  107.49  3.000
 T65  H5   C13  C14  107.63  3.000
 T65  C12  C13  C14  114.87  3.000
 T65  H8   C12  H7   106.77  3.000
 T65  H8   C12  C11  109.37  3.000
 T65  H7   C12  C11  110.13  3.000
 T65  H8   C12  C13  108.88  3.000
 T65  H7   C12  C13  110.22  3.000
 T65  C11  C12  C13  111.35  3.000
 T65  H9   C11  C10  118.72  3.000
 T65  H9   C11  C12  115.99  3.000
 T65  C10  C11  C12  125.29  3.000
 T65  H10  C10  C9   116.45  3.000
 T65  H10  C10  C11  118.93  3.000
 T65  C9   C10  C11  124.63  3.000
 T65  H12  C9   H11  106.37  3.000
 T65  H12  C9   C8   109.82  3.000
 T65  H11  C9   C8   108.51  3.000
 T65  H12  C9   C10  109.46  3.000
 T65  H11  C9   C10  109.46  3.000
 T65  C8   C9   C10  113.00  3.000
 T65  H14  C8   H13  106.18  3.000
 T65  H14  C8   C7   109.73  3.000
 T65  H13  C8   C7   109.36  3.000
 T65  H14  C8   C9   109.33  3.000
 T65  H13  C8   C9   109.47  3.000
 T65  C7   C8   C9   112.57  3.000
 T65  H16  C7   H15  105.96  3.000
 T65  H16  C7   C    109.37  3.000
 T65  H15  C7   C    109.31  3.000
 T65  H16  C7   C8   108.95  3.000
 T65  H15  C7   C8   109.57  3.000
 T65  C    C7   C8   113.40  3.000
 T65  H18  C    H17  105.97  3.000
 T65  H18  C    C1   109.56  3.000
 T65  H17  C    C1   109.21  3.000
 T65  H18  C    C7   109.32  3.000
 T65  H17  C    C7   109.43  3.000
 T65  C1   C    C7   113.10  3.000
 T65  H20  C1   H19  105.93  3.000
 T65  H20  C1   C2   109.31  3.000
 T65  H19  C1   C2   109.26  3.000
 T65  H20  C1   C    109.09  3.000
 T65  H19  C1   C    109.55  3.000
 T65  C2   C1   C    113.42  3.000
 T65  H22  C2   H21  105.97  3.000
 T65  H22  C2   C3   109.43  3.000
 T65  H21  C2   C3   109.29  3.000
 T65  H22  C2   C1   109.30  3.000
 T65  H21  C2   C1   109.40  3.000
 T65  C3   C2   C1   113.19  3.000
 T65  H24  C3   H23  105.94  3.000
 T65  H24  C3   C4   109.33  3.000
 T65  H23  C3   C4   109.30  3.000
 T65  H24  C3   C2   109.23  3.000
 T65  H23  C3   C2   109.44  3.000
 T65  C4   C3   C2   113.34  3.000
 T65  H26  C4   H25  105.94  3.000
 T65  H26  C4   C5   109.30  3.000
 T65  H25  C4   C5   109.27  3.000
 T65  H26  C4   C3   109.32  3.000
 T65  H25  C4   C3   109.40  3.000
 T65  C5   C4   C3   113.34  3.000
 T65  H28  C5   H27  106.02  3.000
 T65  H28  C5   C6   109.65  3.000
 T65  H27  C5   C6   109.63  3.000
 T65  H28  C5   C4   109.22  3.000
 T65  H27  C5   C4   109.31  3.000
 T65  C6   C5   C4   112.78  3.000
 T65  H31  C6   H30  107.66  3.000
 T65  H31  C6   H29  107.68  3.000
 T65  H30  C6   H29  107.44  3.000
 T65  H31  C6   C5   111.73  3.000
 T65  H30  C6   C5   111.02  3.000
 T65  H29  C6   C5   111.11  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
 T65  CONST_01  H1   O2   C17  O1      0.00   0.0  0
 T65  Var_01    C14  C15  N    C16   179.91   0.0  2
 T65  Var_02    C9   C10  C11  C12   179.74   0.0  2
 T65  Var_03    N    C16  C17  O2    174.85  30.0  2
 T65  Var_04    C13  C14  C15  N     177.74  30.0  1
 T65  Var_05    C12  C13  C14  C15  -177.31  30.0  1
 T65  Var_06    C11  C12  C13  C14   176.06  30.0  2
 T65  Var_07    C10  C11  C12  C13   123.19  30.0  1
 T65  Var_08    C8   C9   C10  C11   124.27  30.0  1
 T65  Var_09    C7   C8   C9   C10  -175.77  30.0  2
 T65  Var_10    C    C7   C8   C9   -176.65  30.0  2
 T65  Var_11    C1   C    C7   C8   -174.93  30.0  3
 T65  Var_12    C2   C1   C    C7   -178.08  30.0  3
 T65  Var_13    C3   C2   C1   C    -177.17  30.0  1
 T65  Var_14    C4   C3   C2   C1   -179.11  30.0  3
 T65  Var_15    C5   C4   C3   C2   -178.95  30.0  3
 T65  Var_16    C6   C5   C4   C3   -179.62  30.0  1
 T65  Var_17    H29  C6   C5   C4    -59.86  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
 T65  plan-1  C15  0.020
 T65  plan-1  C14  0.020
 T65  plan-1  O    0.020
 T65  plan-1  C13  0.020
 T65  plan-2  O2   0.020
 T65  plan-2  C17  0.020
 T65  plan-2  O1   0.020
 T65  plan-2  C16  0.020
 T65  plan-2  H1   0.020
 T65  plan-3  C12  0.020
 T65  plan-3  C11  0.020
 T65  plan-3  C10  0.020
 T65  plan-3  C9   0.020
 T65  plan-3  H9   0.020
 T65  plan-3  H10  0.020
 T65  plan-4  C16  0.020
 T65  plan-4  N    0.020
 T65  plan-4  C15  0.020
 T65  plan-4  C14  0.020
 T65  plan-4  H4   0.020

