# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 00:38:01 2022
#   Inital geometry file: a 98 line input string
#   Ligand name: tetradecanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCC(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
 MYR  MYR  'tetradecanoic acid       '  ligand  43  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 PERFECT
;

data_comp_MYR
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
 MYR  C1    C  C      0   0.398   6.5252  -0.8685   3.7488
 MYR  O1    O  O      0  -0.612   6.2607  -1.4703   4.8106
 MYR  O2    O  OC    -1  -0.618   5.8750   0.0727   3.2484
 MYR  C2    C  CH2    0  -0.563   7.7487  -1.3654   2.9485
 MYR  C3    C  CH2    0  -0.403   8.9099  -1.8811   3.7892
 MYR  C4    C  CH2    0  -0.408   9.5865  -0.7918   4.6116
 MYR  C5    C  CH2    0  -0.408  10.7404  -1.2992   5.4679
 MYR  C6    C  CH2    0  -0.407  11.4229  -0.1939   6.2631
 MYR  C7    C  CH2    0  -0.407  12.5632  -0.6869   7.1454
 MYR  C8    C  CH2    0  -0.416  13.2114   0.4278   7.9561
 MYR  C9    C  CH2    0  -0.418  14.3503  -0.0547   8.8489
 MYR  C10   C  CH2    0  -0.420  14.8817   1.0112   9.8035
 MYR  C11   C  CH2    0  -0.416  15.5229   2.2109   9.1156
 MYR  C12   C  CH2    0  -0.401  16.0399   3.2519  10.1004
 MYR  C13   C  CH2    0  -0.417  16.6736   4.4608   9.4238
 MYR  C14   C  CH3    0  -0.659  17.1707   5.5015  10.4176
 MYR  H21   H  HCH2   0   0.221   7.3999  -2.1722   2.2918
 MYR  H22   H  HCH2   0   0.194   8.0978  -0.5726   2.2806
 MYR  H31   H  HCH2   0   0.198   8.5545  -2.6744   4.4519
 MYR  H32   H  HCH2   0   0.198   9.6556  -2.3452   3.1347
 MYR  H41   H  HCH2   0   0.197   9.9540  -0.0075   3.9401
 MYR  H42   H  HCH2   0   0.205   8.8459  -0.3134   5.2609
 MYR  H51   H  HCH2   0   0.202  10.3683  -2.0658   6.1566
 MYR  H52   H  HCH2   0   0.202  11.4786  -1.7983   4.8300
 MYR  H61   H  HCH2   0   0.204  11.8032   0.5674   5.5731
 MYR  H62   H  HCH2   0   0.203  10.6779   0.3117   6.8880
 MYR  H71   H  HCH2   0   0.204  12.1861  -1.4586   7.8255
 MYR  H72   H  HCH2   0   0.204  13.3209  -1.1762   6.5230
 MYR  H81   H  HCH2   0   0.211  13.5734   1.2028   7.2739
 MYR  H82   H  HCH2   0   0.203  12.4475   0.9076   8.5794
 MYR  H91   H  HCH2   0   0.213  13.9986  -0.9090   9.4362
 MYR  H92   H  HCH2   0   0.205  15.1690  -0.4331   8.2271
 MYR  H101  H  HCH2   0   0.204  14.0602   1.3577  10.4405
 MYR  H102  H  HCH2   0   0.214  15.6149   0.5560  10.4771
 MYR  H111  H  HCH2   0   0.204  16.3479   1.8671   8.4815
 MYR  H112  H  HCH2   0   0.212  14.8030   2.6881   8.4434
 MYR  H121  H  HCH2   0   0.204  15.2129   3.5863  10.7366
 MYR  H122  H  HCH2   0   0.204  16.7701   2.7876  10.7728
 MYR  H131  H  HCH2   0   0.208  17.5053   4.1292   8.7945
 MYR  H132  H  HCH2   0   0.209  15.9455   4.9184   8.7467
 MYR  H141  H  HCH3   0   0.224  17.6237   6.3555   9.9128
 MYR  H142  H  HCH3   0   0.214  16.3537   5.8781  11.0356
 MYR  H143  H  HCH3   0   0.214  17.9206   5.0777  11.0879

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
 MYR  C1   O1    deloc   1.249  0.020  1.249
 MYR  C1   O2    deloc   1.249  0.020  1.249
 MYR  C1   C2    single  1.544  0.020  1.544
 MYR  C2   C3    single  1.523  0.020  1.523
 MYR  C2   H21   single  0.970  0.020  1.090
 MYR  C2   H22   single  0.970  0.020  1.090
 MYR  C3   C4    single  1.523  0.020  1.523
 MYR  C3   H31   single  0.970  0.020  1.090
 MYR  C3   H32   single  0.970  0.020  1.090
 MYR  C4   C5    single  1.524  0.020  1.524
 MYR  C4   H41   single  0.970  0.020  1.090
 MYR  C4   H42   single  0.970  0.020  1.090
 MYR  C5   C6    single  1.523  0.020  1.523
 MYR  C5   H51   single  0.970  0.020  1.090
 MYR  C5   H52   single  0.970  0.020  1.090
 MYR  C6   C7    single  1.524  0.020  1.524
 MYR  C6   H61   single  0.970  0.020  1.090
 MYR  C6   H62   single  0.970  0.020  1.090
 MYR  C7   C8    single  1.523  0.020  1.523
 MYR  C7   H71   single  0.970  0.020  1.090
 MYR  C7   H72   single  0.970  0.020  1.090
 MYR  C8   C9    single  1.525  0.020  1.525
 MYR  C8   H81   single  0.970  0.020  1.090
 MYR  C8   H82   single  0.970  0.020  1.090
 MYR  C9   C10   single  1.526  0.020  1.526
 MYR  C9   H91   single  0.970  0.020  1.090
 MYR  C9   H92   single  0.970  0.020  1.090
 MYR  C10  C11   single  1.524  0.020  1.524
 MYR  C10  H101  single  0.970  0.020  1.090
 MYR  C10  H102  single  0.970  0.020  1.090
 MYR  C11  C12   single  1.523  0.020  1.523
 MYR  C11  H111  single  0.970  0.020  1.090
 MYR  C11  H112  single  0.970  0.020  1.090
 MYR  C12  C13   single  1.523  0.020  1.523
 MYR  C12  H121  single  0.970  0.020  1.090
 MYR  C12  H122  single  0.970  0.020  1.090
 MYR  C13  C14   single  1.522  0.020  1.522
 MYR  C13  H131  single  0.970  0.020  1.090
 MYR  C13  H132  single  0.970  0.020  1.090
 MYR  C14  H141  single  0.970  0.020  1.090
 MYR  C14  H142  single  0.970  0.020  1.090
 MYR  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
 MYR  C2    C1   O2    116.59  3.000
 MYR  C2    C1   O1    116.96  3.000
 MYR  O2    C1   O1    126.42  3.000
 MYR  H22   C2   H21   105.60  3.000
 MYR  H22   C2   C3    109.82  3.000
 MYR  H21   C2   C3    108.89  3.000
 MYR  H22   C2   C1    109.64  3.000
 MYR  H21   C2   C1    107.15  3.000
 MYR  C3    C2   C1    115.27  3.000
 MYR  H32   C3   H31   106.03  3.000
 MYR  H32   C3   C4    108.85  3.000
 MYR  H31   C3   C4    109.63  3.000
 MYR  H32   C3   C2    109.43  3.000
 MYR  H31   C3   C2    109.42  3.000
 MYR  C4    C3   C2    113.23  3.000
 MYR  H42   C4   H41   106.11  3.000
 MYR  H42   C4   C5    108.93  3.000
 MYR  H41   C4   C5    109.19  3.000
 MYR  H42   C4   C3    109.40  3.000
 MYR  H41   C4   C3    109.26  3.000
 MYR  C5    C4   C3    113.68  3.000
 MYR  H52   C5   H51   106.02  3.000
 MYR  H52   C5   C6    109.43  3.000
 MYR  H51   C5   C6    109.38  3.000
 MYR  H52   C5   C4    109.55  3.000
 MYR  H51   C5   C4    109.20  3.000
 MYR  C6    C5   C4    113.02  3.000
 MYR  H62   C6   H61   105.93  3.000
 MYR  H62   C6   C7    109.13  3.000
 MYR  H61   C6   C7    109.25  3.000
 MYR  H62   C6   C5    109.14  3.000
 MYR  H61   C6   C5    109.33  3.000
 MYR  C7    C6   C5    113.76  3.000
 MYR  H72   C7   H71   106.02  3.000
 MYR  H72   C7   C8    109.56  3.000
 MYR  H71   C7   C8    109.36  3.000
 MYR  H72   C7   C6    109.45  3.000
 MYR  H71   C7   C6    109.26  3.000
 MYR  C8    C7   C6    112.95  3.000
 MYR  H82   C8   H81   105.96  3.000
 MYR  H82   C8   C9    109.01  3.000
 MYR  H81   C8   C9    109.99  3.000
 MYR  H82   C8   C7    109.05  3.000
 MYR  H81   C8   C7    109.11  3.000
 MYR  C9    C8   C7    113.44  3.000
 MYR  H92   C9   H91   105.96  3.000
 MYR  H92   C9   C10   109.63  3.000
 MYR  H91   C9   C10   108.74  3.000
 MYR  H92   C9   C8    109.57  3.000
 MYR  H91   C9   C8    108.72  3.000
 MYR  C10   C9   C8    113.90  3.000
 MYR  H102  C10  H101  106.02  3.000
 MYR  H102  C10  C11   108.85  3.000
 MYR  H101  C10  C11   109.19  3.000
 MYR  H102  C10  C9    109.13  3.000
 MYR  H101  C10  C9    108.87  3.000
 MYR  C11   C10  C9    114.45  3.000
 MYR  H112  C11  H111  106.06  3.000
 MYR  H112  C11  C12   108.80  3.000
 MYR  H111  C11  C12   109.45  3.000
 MYR  H112  C11  C10   110.10  3.000
 MYR  H111  C11  C10   109.32  3.000
 MYR  C12   C11  C10   112.88  3.000
 MYR  H122  C12  H121  106.02  3.000
 MYR  H122  C12  C13   109.37  3.000
 MYR  H121  C12  C13   109.25  3.000
 MYR  H122  C12  C11   109.47  3.000
 MYR  H121  C12  C11   109.13  3.000
 MYR  C13   C12  C11   113.34  3.000
 MYR  H132  C13  H131  106.05  3.000
 MYR  H132  C13  C14   109.59  3.000
 MYR  H131  C13  C14   109.53  3.000
 MYR  H132  C13  C12   109.26  3.000
 MYR  H131  C13  C12   109.33  3.000
 MYR  C14   C13  C12   112.85  3.000
 MYR  H143  C14  H142  107.49  3.000
 MYR  H143  C14  H141  107.63  3.000
 MYR  H142  C14  H141  107.63  3.000
 MYR  H143  C14  C13   111.09  3.000
 MYR  H142  C14  C13   111.16  3.000
 MYR  H141  C14  C13   111.64  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
 MYR  Var_01  C4    C3   C2   C1    -66.88  30.0  3
 MYR  Var_02  C3    C2   C1   O1    -34.48  30.0  3
 MYR  Var_03  C5    C4   C3   C2    179.39  30.0  3
 MYR  Var_04  C6    C5   C4   C3    178.90  30.0  3
 MYR  Var_05  C7    C6   C5   C4    178.93  30.0  3
 MYR  Var_06  C8    C7   C6   C5   -178.68  30.0  3
 MYR  Var_07  C9    C8   C7   C6    179.71  30.0  3
 MYR  Var_08  C10   C9   C8   C7   -172.15  30.0  3
 MYR  Var_09  C11   C10  C9   C8    -63.86  30.0  3
 MYR  Var_10  C12   C11  C10  C9    179.97  30.0  3
 MYR  Var_11  C13   C12  C11  C10  -179.56  30.0  3
 MYR  Var_12  C14   C13  C12  C11   179.29  30.0  3
 MYR  Var_13  H141  C14  C13  C12   179.77  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
 MYR  plan-1  C1  0.020
 MYR  plan-1  O1  0.020
 MYR  plan-1  O2  0.020
 MYR  plan-1  C2  0.020

