# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 15:28:53 2020
#   Inital geometry file: a 123 line input string
#   Ligand name: 13-oxidanylideneoctadeca-9,11,15-trienoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC\C=C/CC(=O)\C=C\C=C\CCCCCCCC(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
 KZH  KZH  '13-oxidanylideneoctadeca-9,11,15-trienoic acid'  ligand  49  21  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_KZH
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
 KZH  O3    O  O     0  -0.416    5.5393   1.0175   1.4796
 KZH  C13   C  C     0   0.376    5.4026   0.7610   0.2989
 KZH  C14   C  CH2   0  -0.654    6.5482   0.2562  -0.5516
 KZH  C15   C  C1    0  -0.199    7.8438   0.1432   0.1819
 KZH  C16   C  C1    0  -0.206    8.5286  -0.9733   0.4207
 KZH  C17   C  CH2   0  -0.492    8.1767  -2.3716   0.0207
 KZH  C18   C  CH3   0  -0.657    9.2108  -2.9664  -0.9342
 KZH  C12   C  C1    0  -0.379    4.1212   0.9136  -0.4073
 KZH  C11   C  C1    0  -0.176    3.0090   1.3511   0.2062
 KZH  C10   C  C1    0  -0.252    1.7301   1.5000  -0.4450
 KZH  C9    C  C1    0  -0.183    0.6380   1.9417   0.1927
 KZH  C8    C  CH2   0  -0.492   -0.7079   2.0775  -0.4300
 KZH  C7    C  CH2   0  -0.418   -1.7560   1.2037   0.2648
 KZH  C6    C  CH2   0  -0.415   -3.1106   1.2539  -0.4306
 KZH  C5    C  CH2   0  -0.413   -4.1699   0.4142   0.2723
 KZH  C4    C  CH2   0  -0.415   -5.4847   0.3475  -0.4931
 KZH  C3    C  CH2   0  -0.418   -6.5496  -0.4686   0.2293
 KZH  C2    C  CH2   0  -0.580   -7.8206  -0.5905  -0.5947
 KZH  C1    C  C     0   0.549   -8.9088  -1.3834   0.0729
 KZH  O1    O  OH1   0  -0.598   -9.9793  -1.5092  -0.7078
 KZH  O2    O  O     0  -0.446   -8.8483  -1.8578   1.1801
 KZH  H141  H  HCH2  0   0.284    6.2354  -0.6916  -0.9993
 KZH  H142  H  HCH2  0   0.283    6.6453   0.9471  -1.3983
 KZH  H12   H  H     0   0.259    4.0968   0.6537  -1.4607
 KZH  H15   H  H     0   0.240    8.2605   1.0790   0.5400
 KZH  H16   H  H     0   0.233    9.4693  -0.8752   0.9573
 KZH  H171  H  HCH2  0   0.235    8.1288  -2.9939   0.9195
 KZH  H172  H  HCH2  0   0.232    7.1865  -2.4177  -0.4347
 KZH  H181  H  HCH3  0   0.230    8.9588  -3.9954  -1.1920
 KZH  H182  H  HCH3  0   0.223    9.2666  -2.3920  -1.8595
 KZH  H183  H  HCH3  0   0.222   10.2057  -2.9706  -0.4859
 KZH  H11   H  H     0   0.265    3.0573   1.6083   1.2609
 KZH  H10   H  H     0   0.252    1.6670   1.2341  -1.4966
 KZH  H9    H  H     0   0.255    0.7171   2.2043   1.2456
 KZH  H81C  H  HCH2  0   0.243   -1.0283   3.1237  -0.3731
 KZH  H82C  H  HCH2  0   0.237   -0.6531   1.8200  -1.4911
 KZH  H71C  H  HCH2  0   0.222   -1.4024   0.1685   0.2920
 KZH  H72C  H  HCH2  0   0.220   -1.8620   1.5206   1.3072
 KZH  H61C  H  HCH2  0   0.213   -3.4523   2.2923  -0.4979
 KZH  H62C  H  HCH2  0   0.212   -2.9940   0.9041  -1.4620
 KZH  H51C  H  HCH2  0   0.210   -3.7883  -0.6023   0.4190
 KZH  H52C  H  HCH2  0   0.211   -4.3482   0.8175   1.2750
 KZH  H41C  H  HCH2  0   0.214   -5.8605   1.3607  -0.6714
 KZH  H42C  H  HCH2  0   0.212   -5.3012  -0.0857  -1.4825
 KZH  H31C  H  HCH2  0   0.224   -6.1552  -1.4640   0.4515
 KZH  H32C  H  HCH2  0   0.225   -6.7727  -0.0026   1.1924
 KZH  H21C  H  HCH2  0   0.276   -8.2223   0.4006  -0.8309
 KZH  H22C  H  HCH2  0   0.274   -7.6058  -1.0535  -1.5630
 KZH  H1    H  HOH1  0   0.478  -10.6614  -2.0236  -0.2514

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
 KZH  O3   C13   double  1.216  0.020  1.216
 KZH  C13  C14   single  1.513  0.020  1.513
 KZH  C13  C12   single  1.471  0.020  1.471
 KZH  C14  C15   single  1.493  0.020  1.493
 KZH  C15  C16   double  1.331  0.020  1.331
 KZH  C16  C17   single  1.496  0.020  1.496
 KZH  C17  C18   single  1.528  0.020  1.528
 KZH  C12  C11   double  1.343  0.020  1.343
 KZH  C11  C10   single  1.443  0.020  1.443
 KZH  C10  C9    double  1.340  0.020  1.340
 KZH  C9   C8    single  1.489  0.020  1.489
 KZH  C8   C7    single  1.531  0.020  1.531
 KZH  C7   C6    single  1.524  0.020  1.524
 KZH  C6   C5    single  1.524  0.020  1.524
 KZH  C5   C4    single  1.523  0.020  1.523
 KZH  C4   C3    single  1.524  0.020  1.524
 KZH  C3   C2    single  1.520  0.020  1.520
 KZH  C2   C1    single  1.503  0.020  1.503
 KZH  C1   O1    single  1.331  0.020  1.331
 KZH  C1   O2    double  1.206  0.020  1.206
 KZH  C14  H141  single  0.970  0.020  1.090
 KZH  C14  H142  single  0.970  0.020  1.090
 KZH  C12  H12   single  0.930  0.020  1.080
 KZH  C15  H15   single  0.930  0.020  1.080
 KZH  C16  H16   single  0.930  0.020  1.080
 KZH  C17  H171  single  0.970  0.020  1.090
 KZH  C17  H172  single  0.970  0.020  1.090
 KZH  C18  H181  single  0.970  0.020  1.090
 KZH  C18  H182  single  0.970  0.020  1.090
 KZH  C18  H183  single  0.970  0.020  1.090
 KZH  C11  H11   single  0.930  0.020  1.080
 KZH  C10  H10   single  0.930  0.020  1.080
 KZH  C9   H9    single  0.930  0.020  1.080
 KZH  C8   H81C  single  0.970  0.020  1.090
 KZH  C8   H82C  single  0.970  0.020  1.090
 KZH  C7   H71C  single  0.970  0.020  1.090
 KZH  C7   H72C  single  0.970  0.020  1.090
 KZH  C6   H61C  single  0.970  0.020  1.090
 KZH  C6   H62C  single  0.970  0.020  1.090
 KZH  C5   H51C  single  0.970  0.020  1.090
 KZH  C5   H52C  single  0.970  0.020  1.090
 KZH  C4   H41C  single  0.970  0.020  1.090
 KZH  C4   H42C  single  0.970  0.020  1.090
 KZH  C3   H31C  single  0.970  0.020  1.090
 KZH  C3   H32C  single  0.970  0.020  1.090
 KZH  C2   H21C  single  0.970  0.020  1.090
 KZH  C2   H22C  single  0.970  0.020  1.090
 KZH  O1   H1    single  0.850  0.020  0.980

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
 KZH  C12   C13  C14   115.10  3.000
 KZH  C12   C13  O3    122.84  3.000
 KZH  C14   C13  O3    122.07  3.000
 KZH  H142  C14  H141  104.78  3.000
 KZH  H142  C14  C15   110.48  3.000
 KZH  H141  C14  C15   112.56  3.000
 KZH  H142  C14  C13   106.89  3.000
 KZH  H141  C14  C13   107.61  3.000
 KZH  C15   C14  C13   113.95  3.000
 KZH  H15   C15  C16   117.80  3.000
 KZH  H15   C15  C14   115.47  3.000
 KZH  C16   C15  C14   126.72  3.000
 KZH  H16   C16  C17   114.81  3.000
 KZH  H16   C16  C15   117.25  3.000
 KZH  C17   C16  C15   127.93  3.000
 KZH  H172  C17  H171  106.21  3.000
 KZH  H172  C17  C18   109.69  3.000
 KZH  H171  C17  C18   108.75  3.000
 KZH  H172  C17  C16   111.38  3.000
 KZH  H171  C17  C16   108.80  3.000
 KZH  C18   C17  C16   111.82  3.000
 KZH  H183  C18  H182  107.70  3.000
 KZH  H183  C18  H181  107.71  3.000
 KZH  H182  C18  H181  107.95  3.000
 KZH  H183  C18  C17   111.21  3.000
 KZH  H182  C18  C17   111.09  3.000
 KZH  H181  C18  C17   111.02  3.000
 KZH  H12   C12  C11   120.17  3.000
 KZH  H12   C12  C13   117.44  3.000
 KZH  C11   C12  C13   122.39  3.000
 KZH  H11   C11  C10   116.94  3.000
 KZH  H11   C11  C12   118.91  3.000
 KZH  C10   C11  C12   124.14  3.000
 KZH  H10   C10  C9    119.61  3.000
 KZH  H10   C10  C11   117.59  3.000
 KZH  C9    C10  C11   122.80  3.000
 KZH  H9    C9   C8    116.64  3.000
 KZH  H9    C9   C10   118.75  3.000
 KZH  C8    C9   C10   124.60  3.000
 KZH  H82C  C8   H81C  106.86  3.000
 KZH  H82C  C8   C7    109.89  3.000
 KZH  H81C  C8   C7    108.73  3.000
 KZH  H82C  C8   C9    109.82  3.000
 KZH  H81C  C8   C9    109.25  3.000
 KZH  C7    C8   C9    112.14  3.000
 KZH  H72C  C7   H71C  106.35  3.000
 KZH  H72C  C7   C6    109.82  3.000
 KZH  H71C  C7   C6    109.26  3.000
 KZH  H72C  C7   C8    109.46  3.000
 KZH  H71C  C7   C8    109.27  3.000
 KZH  C6    C7   C8    112.50  3.000
 KZH  H62C  C6   H61C  106.15  3.000
 KZH  H62C  C6   C5    109.41  3.000
 KZH  H61C  C6   C5    109.51  3.000
 KZH  H62C  C6   C7    108.94  3.000
 KZH  H61C  C6   C7    109.68  3.000
 KZH  C5    C6   C7    112.92  3.000
 KZH  H52C  C5   H51C  106.00  3.000
 KZH  H52C  C5   C4    109.62  3.000
 KZH  H51C  C5   C4    109.11  3.000
 KZH  H52C  C5   C6    109.42  3.000
 KZH  H51C  C5   C6    109.33  3.000
 KZH  C4    C5   C6    113.12  3.000
 KZH  H42C  C4   H41C  106.04  3.000
 KZH  H42C  C4   C3    109.48  3.000
 KZH  H41C  C4   C3    109.44  3.000
 KZH  H42C  C4   C5    109.06  3.000
 KZH  H41C  C4   C5    109.72  3.000
 KZH  C3    C4   C5    112.87  3.000
 KZH  H32C  C3   H31C  106.41  3.000
 KZH  H32C  C3   C2    109.95  3.000
 KZH  H31C  C3   C2    109.80  3.000
 KZH  H32C  C3   C4    109.40  3.000
 KZH  H31C  C3   C4    109.38  3.000
 KZH  C2    C3   C4    111.75  3.000
 KZH  H22C  C2   H21C  105.30  3.000
 KZH  H22C  C2   C1    108.17  3.000
 KZH  H21C  C2   C1    107.92  3.000
 KZH  H22C  C2   C3    110.46  3.000
 KZH  H21C  C2   C3    110.55  3.000
 KZH  C1    C2   C3    114.03  3.000
 KZH  O2    C1   O1    122.80  3.000
 KZH  O2    C1   C2    125.38  3.000
 KZH  O1    C1   C2    111.82  3.000
 KZH  H1    O1   C1    109.89  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
 KZH  CONST_01  H1    O1   C1   C2    180.00   0.0  0
 KZH  Var_01    C10   C11  C12  C13  -179.25   0.0  2
 KZH  Var_02    C17   C16  C15  C14    -0.03   0.0  2
 KZH  Var_03    C8    C9   C10  C11  -178.35   0.0  2
 KZH  Var_04    C15   C14  C13  O3     -1.55  30.0  3
 KZH  Var_05    C11   C12  C13  O3      0.11  30.0  2
 KZH  Var_06    C16   C15  C14  C13   116.39  30.0  3
 KZH  Var_07    C18   C17  C16  C15   117.14  30.0  3
 KZH  Var_08    C9    C10  C11  C12  -179.86  30.0  2
 KZH  Var_09    C7    C8   C9   C10   119.19  30.0  3
 KZH  Var_10    C6    C7   C8   C9   -175.61  30.0  3
 KZH  Var_11    C5    C6   C7   C8   -178.61  30.0  3
 KZH  Var_12    C4    C5   C6   C7   -174.20  30.0  3
 KZH  Var_13    C3    C4   C5   C6   -178.76  30.0  3
 KZH  Var_14    C2    C3   C4   C5   -176.47  30.0  3
 KZH  Var_15    C1    C2   C3   C4   -179.82  30.0  3
 KZH  Var_16    O1    C1   C2   C3   -177.42  30.0  3
 KZH  Var_17    H181  C18  C17  C16   178.20  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
 KZH  plan-1  O3   0.020
 KZH  plan-1  C13  0.020
 KZH  plan-1  C14  0.020
 KZH  plan-1  C12  0.020
 KZH  plan-2  C2   0.020
 KZH  plan-2  C1   0.020
 KZH  plan-2  O1   0.020
 KZH  plan-2  O2   0.020
 KZH  plan-2  H1   0.020
 KZH  plan-3  C14  0.020
 KZH  plan-3  C15  0.020
 KZH  plan-3  C16  0.020
 KZH  plan-3  C17  0.020
 KZH  plan-3  H15  0.020
 KZH  plan-3  H16  0.020
 KZH  plan-4  C13  0.020
 KZH  plan-4  C12  0.020
 KZH  plan-4  C11  0.020
 KZH  plan-4  C10  0.020
 KZH  plan-4  H12  0.020
 KZH  plan-4  H11  0.020
 KZH  plan-5  C11  0.020
 KZH  plan-5  C10  0.020
 KZH  plan-5  C9   0.020
 KZH  plan-5  C8   0.020
 KZH  plan-5  H10  0.020
 KZH  plan-5  H9   0.020

