# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 12:51:56 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  48  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  -0.415    5.5644   0.9499   1.4342
 KZH  C13   C  C      0   0.377    5.4490   0.7576   0.2391
 KZH  C14   C  CH2    0  -0.657    6.6156   0.3160  -0.6186
 KZH  C15   C  C1     0  -0.200    7.9070   0.2180   0.1248
 KZH  C16   C  C1     0  -0.202    8.5683  -0.8977   0.4257
 KZH  C17   C  CH2    0  -0.491    8.1881  -2.3071   0.0968
 KZH  C18   C  CH3    0  -0.659    9.2591  -3.0096  -0.7353
 KZH  C12   C  C1     0  -0.380    4.1743   0.9272  -0.4755
 KZH  C11   C  C1     0  -0.176    3.0422   1.2831   0.1541
 KZH  C10   C  C1     0  -0.253    1.7648   1.4489  -0.4959
 KZH  C9    C  C1     0  -0.182    0.6583   1.8033   0.1710
 KZH  C8    C  CH2    0  -0.491   -0.6898   1.9681  -0.4393
 KZH  C7    C  CH2    0  -0.418   -1.7267   1.0303   0.1852
 KZH  C6    C  CH2    0  -0.413   -3.0989   1.1666  -0.4624
 KZH  C5    C  CH2    0  -0.410   -4.1537   0.2677   0.1710
 KZH  C4    C  CH2    0  -0.408   -5.5076   0.3563  -0.5226
 KZH  C3    C  CH2    0  -0.401   -6.5780  -0.5178   0.1210
 KZH  C2    C  CH2    0  -0.580   -7.9107  -0.4392  -0.6058
 KZH  C1    C  C      0   0.409   -9.0580  -1.2830  -0.0234
 KZH  O1    O  OC    -1  -0.635  -10.1531  -1.2008  -0.6207
 KZH  O2    O  O      0  -0.610   -8.8211  -1.9775   0.9846
 KZH  H141  H  HCH2   0   0.285    6.3341  -0.6289  -1.0932
 KZH  H142  H  HCH2   0   0.282    6.6998   1.0318  -1.4449
 KZH  H12   H  H      0   0.259    4.1717   0.7469  -1.5456
 KZH  H15   H  H      0   0.240    8.3350   1.1627   0.4441
 KZH  H16   H  H      0   0.232    9.5041  -0.7914   0.9691
 KZH  H171  H  HCH2   0   0.236    8.0485  -2.8602   1.0310
 KZH  H172  H  HCH2   0   0.232    7.2306  -2.3478  -0.4250
 KZH  H181  H  HCH3   0   0.231    8.9731  -4.0394  -0.9509
 KZH  H182  H  HCH3   0   0.223    9.4173  -2.4992  -1.6860
 KZH  H183  H  HCH3   0   0.222   10.2151  -3.0346  -0.2095
 KZH  H11   H  H      0   0.265    3.0719   1.4572   1.2263
 KZH  H10   H  H      0   0.252    1.7158   1.2749  -1.5672
 KZH  H9    H  H      0   0.255    0.7277   1.9718   1.2437
 KZH  H81C  H  HCH2   0   0.242   -1.0218   3.0025  -0.2946
 KZH  H82C  H  HCH2   0   0.237   -0.6360   1.8009  -1.5184
 KZH  H71C  H  HCH2   0   0.221   -1.3812  -0.0037   0.0924
 KZH  H72C  H  HCH2   0   0.219   -1.8028   1.2362   1.2577
 KZH  H61C  H  HCH2   0   0.210   -3.4278   2.2099  -0.4034
 KZH  H62C  H  HCH2   0   0.210   -3.0155   0.9331  -1.5294
 KZH  H51C  H  HCH2   0   0.205   -3.8058  -0.7711   0.1525
 KZH  H52C  H  HCH2   0   0.206   -4.2681   0.5309   1.2284
 KZH  H41C  H  HCH2   0   0.202   -5.8436   1.3996  -0.5278
 KZH  H42C  H  HCH2   0   0.202   -5.3892   0.0739  -1.5750
 KZH  H31C  H  HCH2   0   0.199   -6.2306  -1.5550   0.1461
 KZH  H32C  H  HCH2   0   0.200   -6.7066  -0.2194   1.1657
 KZH  H21C  H  HCH2   0   0.215   -8.2449   0.6044  -0.6495
 KZH  H22C  H  HCH2   0   0.215   -7.7730  -0.7316  -1.6537

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  1.514  0.020  1.514
 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  1.527  0.020  1.527
 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  1.523  0.020  1.523
 KZH  C6   C5    single  1.524  0.020  1.524
 KZH  C5   C4    single  1.524  0.020  1.524
 KZH  C4   C3    single  1.524  0.020  1.524
 KZH  C3   C2    single  1.520  0.020  1.520
 KZH  C2   C1    single  1.539  0.020  1.539
 KZH  C1   O1    deloc   1.250  0.020  1.250
 KZH  C1   O2    deloc   1.247  0.020  1.247
 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

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   115.22  3.000
 KZH  C12   C13  O3    122.78  3.000
 KZH  C14   C13  O3    121.99  3.000
 KZH  H142  C14  H141  104.87  3.000
 KZH  H142  C14  C15   110.58  3.000
 KZH  H141  C14  C15   112.44  3.000
 KZH  H142  C14  C13   107.20  3.000
 KZH  H141  C14  C13   107.42  3.000
 KZH  C15   C14  C13   113.80  3.000
 KZH  H15   C15  C16   117.85  3.000
 KZH  H15   C15  C14   115.49  3.000
 KZH  C16   C15  C14   126.66  3.000
 KZH  H16   C16  C17   114.87  3.000
 KZH  H16   C16  C15   117.29  3.000
 KZH  C17   C16  C15   127.83  3.000
 KZH  H172  C17  H171  106.10  3.000
 KZH  H172  C17  C18   109.74  3.000
 KZH  H171  C17  C18   108.78  3.000
 KZH  H172  C17  C16   111.30  3.000
 KZH  H171  C17  C16   108.70  3.000
 KZH  C18   C17  C16   112.01  3.000
 KZH  H183  C18  H182  107.68  3.000
 KZH  H183  C18  H181  107.67  3.000
 KZH  H182  C18  H181  107.92  3.000
 KZH  H183  C18  C17   111.25  3.000
 KZH  H182  C18  C17   111.18  3.000
 KZH  H181  C18  C17   110.99  3.000
 KZH  H12   C12  C11   120.27  3.000
 KZH  H12   C12  C13   117.51  3.000
 KZH  C11   C12  C13   122.21  3.000
 KZH  H11   C11  C10   116.77  3.000
 KZH  H11   C11  C12   118.80  3.000
 KZH  C10   C11  C12   124.43  3.000
 KZH  H10   C10  C9    119.74  3.000
 KZH  H10   C10  C11   117.76  3.000
 KZH  C9    C10  C11   122.51  3.000
 KZH  H9    C9   C8    116.41  3.000
 KZH  H9    C9   C10   118.62  3.000
 KZH  C8    C9   C10   124.96  3.000
 KZH  H82C  C8   H81C  106.83  3.000
 KZH  H82C  C8   C7    110.01  3.000
 KZH  H81C  C8   C7    108.60  3.000
 KZH  H82C  C8   C9    110.07  3.000
 KZH  H81C  C8   C9    108.94  3.000
 KZH  C7    C8   C9    112.22  3.000
 KZH  H72C  C7   H71C  106.43  3.000
 KZH  H72C  C7   C6    109.70  3.000
 KZH  H71C  C7   C6    109.45  3.000
 KZH  H72C  C7   C8    109.36  3.000
 KZH  H71C  C7   C8    109.28  3.000
 KZH  C6    C7   C8    112.44  3.000
 KZH  H62C  C6   H61C  106.15  3.000
 KZH  H62C  C6   C5    109.38  3.000
 KZH  H61C  C6   C5    109.37  3.000
 KZH  H62C  C6   C7    109.05  3.000
 KZH  H61C  C6   C7    109.44  3.000
 KZH  C5    C6   C7    113.20  3.000
 KZH  H52C  C5   H51C  106.10  3.000
 KZH  H52C  C5   C4    109.42  3.000
 KZH  H51C  C5   C4    109.25  3.000
 KZH  H52C  C5   C6    109.37  3.000
 KZH  H51C  C5   C6    109.42  3.000
 KZH  C4    C5   C6    113.05  3.000
 KZH  H42C  C4   H41C  105.89  3.000
 KZH  H42C  C4   C3    109.48  3.000
 KZH  H41C  C4   C3    109.42  3.000
 KZH  H42C  C4   C5    109.03  3.000
 KZH  H41C  C4   C5    109.27  3.000
 KZH  C3    C4   C5    113.47  3.000
 KZH  H32C  C3   H31C  105.90  3.000
 KZH  H32C  C3   C2    109.84  3.000
 KZH  H31C  C3   C2    109.78  3.000
 KZH  H32C  C3   C4    109.22  3.000
 KZH  H31C  C3   C4    109.28  3.000
 KZH  C2    C3   C4    112.59  3.000
 KZH  H22C  C2   H21C  104.71  3.000
 KZH  H22C  C2   C1    108.01  3.000
 KZH  H21C  C2   C1    108.04  3.000
 KZH  H22C  C2   C3    109.45  3.000
 KZH  H21C  C2   C3    109.60  3.000
 KZH  C1    C2   C3    116.38  3.000
 KZH  O2    C1   O1    126.12  3.000
 KZH  O2    C1   C2    118.02  3.000
 KZH  O1    C1   C2    115.86  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  Var_01  C10   C11  C12  C13  -179.31   0.0  2
 KZH  Var_02  C17   C16  C15  C14     0.10   0.0  2
 KZH  Var_03  C8    C9   C10  C11  -178.95   0.0  2
 KZH  Var_04  C15   C14  C13  O3     -3.16  30.0  3
 KZH  Var_05  C11   C12  C13  O3     -1.30  30.0  2
 KZH  Var_06  C16   C15  C14  C13   110.60  30.0  3
 KZH  Var_07  C18   C17  C16  C15   121.33  30.0  3
 KZH  Var_08  C9    C10  C11  C12   179.88  30.0  2
 KZH  Var_09  C7    C8   C9   C10   120.38  30.0  3
 KZH  Var_10  C6    C7   C8   C9   -178.37  30.0  3
 KZH  Var_11  C5    C6   C7   C8   -178.46  30.0  3
 KZH  Var_12  C4    C5   C6   C7   -177.20  30.0  3
 KZH  Var_13  C3    C4   C5   C6   -178.82  30.0  3
 KZH  Var_14  C2    C3   C4   C5   -178.65  30.0  3
 KZH  Var_15  C1    C2   C3   C4   -179.65  30.0  3
 KZH  Var_16  O1    C1   C2   C3    179.31  30.0  3
 KZH  Var_17  H181  C18  C17  C16   179.04  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-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

