# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 20:02:10 2022
#   Inital geometry file: a 98 line input string
#   Ligand name: (9Z)-tetradec-9-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC\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
 MYZ  MYZ  '(9Z)-tetradec-9-enoic acid'  ligand  41  16  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_MYZ
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
 MYZ  C1    C  C      0   0.409   6.6489   0.5055   0.0711
 MYZ  O1    O  O      0  -0.610   6.8380  -0.5366   0.7294
 MYZ  O2    O  OC    -1  -0.635   7.5211   1.3387  -0.2571
 MYZ  C2    C  CH2    0  -0.580   5.2166   0.8115  -0.4007
 MYZ  C3    C  CH2    0  -0.401   4.1344  -0.1478   0.0673
 MYZ  C4    C  CH2    0  -0.408   2.7502   0.2344  -0.4444
 MYZ  C5    C  CH2    0  -0.410   1.6487  -0.7166   0.0080
 MYZ  C6    C  CH2    0  -0.411   0.2734  -0.3280  -0.5207
 MYZ  C7    C  CH2    0  -0.413  -0.8408  -1.2626  -0.0673
 MYZ  C8    C  CH2    0  -0.487  -2.2036  -0.8759  -0.6447
 MYZ  C9    C  C1     0  -0.207  -3.2878  -1.8248  -0.2398
 MYZ  C10   C  C1     0  -0.221  -4.4157  -1.5444   0.4120
 MYZ  C11   C  CH2    0  -0.488  -4.8969  -0.2022   0.8679
 MYZ  C12   C  CH2    0  -0.406  -6.0710   0.3022   0.0255
 MYZ  C13   C  CH2    0  -0.419  -6.6334   1.6284   0.5214
 MYZ  C14   C  CH3    0  -0.662  -7.7826   2.1400  -0.3363
 MYZ  H21C  H  HCH2   0   0.213   4.9647   1.8326  -0.0910
 MYZ  H22C  H  HCH2   0   0.216   5.2225   0.8459  -1.4972
 MYZ  H31C  H  HCH2   0   0.200   4.3731  -1.1635  -0.2602
 MYZ  H32C  H  HCH2   0   0.199   4.1177  -0.1809   1.1607
 MYZ  H41C  H  HCH2   0   0.202   2.5074   1.2506  -0.1139
 MYZ  H42C  H  HCH2   0   0.201   2.7649   0.2717  -1.5399
 MYZ  H51C  H  HCH2   0   0.205   1.8887  -1.7344  -0.3191
 MYZ  H52C  H  HCH2   0   0.205   1.6233  -0.7485   1.1029
 MYZ  H61C  H  HCH2   0   0.208   0.0400   0.6945  -0.2041
 MYZ  H62C  H  HCH2   0   0.207   0.3014  -0.3058  -1.6160
 MYZ  H71C  H  HCH2   0   0.212  -0.6013  -2.2900  -0.3620
 MYZ  H72C  H  HCH2   0   0.215  -0.8987  -1.2638   1.0260
 MYZ  H81C  H  HCH2   0   0.228  -2.4436   0.1495  -0.3547
 MYZ  H82C  H  HCH2   0   0.227  -2.1266  -0.8733  -1.7377
 MYZ  H9    H  H      0   0.226  -3.1121  -2.8627  -0.5135
 MYZ  H10   H  H      0   0.226  -5.0961  -2.3683   0.6139
 MYZ  H111  H  HCH2   0   0.226  -5.2192  -0.2735   1.9123
 MYZ  H112  H  HCH2   0   0.228  -4.0933   0.5370   0.8459
 MYZ  H121  H  HCH2   0   0.214  -5.7439   0.4077  -1.0139
 MYZ  H122  H  HCH2   0   0.212  -6.8658  -0.4516   0.0194
 MYZ  H131  H  HCH2   0   0.212  -6.9697   1.5144   1.5565
 MYZ  H132  H  HCH2   0   0.212  -5.8335   2.3749   0.5428
 MYZ  H141  H  HCH3   0   0.216  -7.4596   2.3129  -1.3647
 MYZ  H142  H  HCH3   0   0.216  -8.6042   1.4219  -0.3672
 MYZ  H143  H  HCH3   0   0.226  -8.1797   3.0807   0.0470

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
 MYZ  C1   O1    deloc   1.247  0.020  1.247
 MYZ  C1   O2    deloc   1.250  0.020  1.250
 MYZ  C1   C2    single  1.539  0.020  1.539
 MYZ  C2   C3    single  1.520  0.020  1.520
 MYZ  C3   C4    single  1.524  0.020  1.524
 MYZ  C4   C5    single  1.524  0.020  1.524
 MYZ  C5   C6    single  1.524  0.020  1.524
 MYZ  C6   C7    single  1.523  0.020  1.523
 MYZ  C7   C8    single  1.530  0.020  1.530
 MYZ  C8   C9    single  1.497  0.020  1.497
 MYZ  C9   C10   double  1.333  0.020  1.333
 MYZ  C10  C11   single  1.497  0.020  1.497
 MYZ  C11  C12   single  1.531  0.020  1.531
 MYZ  C12  C13   single  1.523  0.020  1.523
 MYZ  C13  C14   single  1.523  0.020  1.523
 MYZ  C2   H21C  single  0.970  0.020  1.090
 MYZ  C2   H22C  single  0.970  0.020  1.090
 MYZ  C3   H31C  single  0.970  0.020  1.090
 MYZ  C3   H32C  single  0.970  0.020  1.090
 MYZ  C4   H41C  single  0.970  0.020  1.090
 MYZ  C4   H42C  single  0.970  0.020  1.090
 MYZ  C5   H51C  single  0.970  0.020  1.090
 MYZ  C5   H52C  single  0.970  0.020  1.090
 MYZ  C6   H61C  single  0.970  0.020  1.090
 MYZ  C6   H62C  single  0.970  0.020  1.090
 MYZ  C7   H71C  single  0.970  0.020  1.090
 MYZ  C7   H72C  single  0.970  0.020  1.090
 MYZ  C8   H81C  single  0.970  0.020  1.090
 MYZ  C8   H82C  single  0.970  0.020  1.090
 MYZ  C9   H9    single  0.930  0.020  1.080
 MYZ  C10  H10   single  0.930  0.020  1.080
 MYZ  C11  H111  single  0.970  0.020  1.090
 MYZ  C11  H112  single  0.970  0.020  1.090
 MYZ  C12  H121  single  0.970  0.020  1.090
 MYZ  C12  H122  single  0.970  0.020  1.090
 MYZ  C13  H131  single  0.970  0.020  1.090
 MYZ  C13  H132  single  0.970  0.020  1.090
 MYZ  C14  H141  single  0.970  0.020  1.090
 MYZ  C14  H142  single  0.970  0.020  1.090
 MYZ  C14  H143  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
 MYZ  C2    C1   O2    115.88  3.000
 MYZ  C2    C1   O1    117.98  3.000
 MYZ  O2    C1   O1    126.14  3.000
 MYZ  H22C  C2   H21C  104.73  3.000
 MYZ  H22C  C2   C3    109.35  3.000
 MYZ  H21C  C2   C3    109.71  3.000
 MYZ  H22C  C2   C1    107.92  3.000
 MYZ  H21C  C2   C1    108.20  3.000
 MYZ  C3    C2   C1    116.28  3.000
 MYZ  H32C  C3   H31C  105.94  3.000
 MYZ  H32C  C3   C4    109.22  3.000
 MYZ  H31C  C3   C4    109.30  3.000
 MYZ  H32C  C3   C2    109.73  3.000
 MYZ  H31C  C3   C2    109.79  3.000
 MYZ  C4    C3   C2    112.64  3.000
 MYZ  H42C  C4   H41C  105.83  3.000
 MYZ  H42C  C4   C5    109.12  3.000
 MYZ  H41C  C4   C5    109.21  3.000
 MYZ  H42C  C4   C3    109.38  3.000
 MYZ  H41C  C4   C3    109.42  3.000
 MYZ  C5    C4   C3    113.59  3.000
 MYZ  H52C  C5   H51C  106.04  3.000
 MYZ  H52C  C5   C6    109.46  3.000
 MYZ  H51C  C5   C6    109.33  3.000
 MYZ  H52C  C5   C4    109.37  3.000
 MYZ  H51C  C5   C4    109.44  3.000
 MYZ  C6    C5   C4    112.97  3.000
 MYZ  H62C  C6   H61C  105.98  3.000
 MYZ  H62C  C6   C7    109.19  3.000
 MYZ  H61C  C6   C7    109.31  3.000
 MYZ  H62C  C6   C5    109.20  3.000
 MYZ  H61C  C6   C5    109.27  3.000
 MYZ  C7    C6   C5    113.61  3.000
 MYZ  H72C  C7   H71C  106.21  3.000
 MYZ  H72C  C7   C8    109.28  3.000
 MYZ  H71C  C7   C8    109.29  3.000
 MYZ  H72C  C7   C6    109.67  3.000
 MYZ  H71C  C7   C6    109.60  3.000
 MYZ  C8    C7   C6    112.59  3.000
 MYZ  H82C  C8   H81C  106.14  3.000
 MYZ  H82C  C8   C9    108.80  3.000
 MYZ  H81C  C8   C9    111.36  3.000
 MYZ  H82C  C8   C7    108.34  3.000
 MYZ  H81C  C8   C7    109.44  3.000
 MYZ  C9    C8   C7    112.52  3.000
 MYZ  H9    C9   C10   117.42  3.000
 MYZ  H9    C9   C8    114.83  3.000
 MYZ  C10   C9   C8    127.74  3.000
 MYZ  H10   C10  C11   114.94  3.000
 MYZ  H10   C10  C9    117.45  3.000
 MYZ  C11   C10  C9    127.57  3.000
 MYZ  H112  C11  H111  106.25  3.000
 MYZ  H112  C11  C12   109.29  3.000
 MYZ  H111  C11  C12   108.69  3.000
 MYZ  H112  C11  C10   111.36  3.000
 MYZ  H111  C11  C10   109.07  3.000
 MYZ  C12   C11  C10   111.99  3.000
 MYZ  H122  C12  H121  106.13  3.000
 MYZ  H122  C12  C13   109.46  3.000
 MYZ  H121  C12  C13   109.60  3.000
 MYZ  H122  C12  C11   109.44  3.000
 MYZ  H121  C12  C11   108.97  3.000
 MYZ  C13   C12  C11   113.01  3.000
 MYZ  H132  C13  H131  106.09  3.000
 MYZ  H132  C13  C14   109.48  3.000
 MYZ  H131  C13  C14   109.63  3.000
 MYZ  H132  C13  C12   109.30  3.000
 MYZ  H131  C13  C12   109.31  3.000
 MYZ  C14   C13  C12   112.82  3.000
 MYZ  H143  C14  H142  107.65  3.000
 MYZ  H143  C14  H141  107.59  3.000
 MYZ  H142  C14  H141  107.47  3.000
 MYZ  H143  C14  C13   111.51  3.000
 MYZ  H142  C14  C13   111.28  3.000
 MYZ  H141  C14  C13   111.13  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
 MYZ  Var_01  C11   C10  C9   C8      1.88   0.0  2
 MYZ  Var_02  C4    C3   C2   C1    179.86  30.0  3
 MYZ  Var_03  C3    C2   C1   O1      4.14  30.0  3
 MYZ  Var_04  C5    C4   C3   C2    179.79  30.0  3
 MYZ  Var_05  C6    C5   C4   C3   -179.53  30.0  3
 MYZ  Var_06  C7    C6   C5   C4   -179.50  30.0  3
 MYZ  Var_07  C8    C7   C6   C5   -178.28  30.0  3
 MYZ  Var_08  C9    C8   C7   C6    177.84  30.0  3
 MYZ  Var_09  C10   C9   C8   C7    122.10  30.0  3
 MYZ  Var_10  C12   C11  C10  C9    107.51  30.0  3
 MYZ  Var_11  C13   C12  C11  C10   176.56  30.0  3
 MYZ  Var_12  C14   C13  C12  C11   178.84  30.0  3
 MYZ  Var_13  H141  C14  C13  C12   -60.92  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
 MYZ  plan-1  C1   0.020
 MYZ  plan-1  O1   0.020
 MYZ  plan-1  O2   0.020
 MYZ  plan-1  C2   0.020
 MYZ  plan-2  C8   0.020
 MYZ  plan-2  C9   0.020
 MYZ  plan-2  C10  0.020
 MYZ  plan-2  C11  0.020
 MYZ  plan-2  H9   0.020
 MYZ  plan-2  H10  0.020

