# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 09:34:58 2020
#   Inital geometry file: a 152 line input string
#   Ligand name: tricosanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCCCCCCC(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
 F23  F23  'tricosanoic acid         '  ligand  71  25  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_F23
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
 F23  O1    O  O     0  -0.446  -12.8500  -1.4494   0.0858
 F23  O2    O  OH1   0  -0.599  -13.8406   0.5370  -0.1100
 F23  C1    C  C     0   0.549  -12.7720  -0.2494  -0.0063
 F23  C2    C  CH2   0  -0.580  -11.4932   0.5408  -0.0113
 F23  C3    C  CH2   0  -0.418  -10.2382  -0.3166  -0.0008
 F23  C4    C  CH2   0  -0.415   -8.9722   0.5313  -0.0038
 F23  C5    C  CH2   0  -0.413   -7.7002  -0.3067   0.0017
 F23  C6    C  CH2   0  -0.412   -6.4283   0.5321   0.0029
 F23  C7    C  CH2   0  -0.412   -5.1567  -0.3073   0.0040
 F23  C8    C  CH2   0  -0.412   -3.8825   0.5282   0.0063
 F23  C9    C  CH2   0  -0.412   -2.6121  -0.3133   0.0063
 F23  C10   C  CH2   0  -0.412   -1.3366   0.5202   0.0094
 F23  C11   C  CH2   0  -0.412   -0.0675  -0.3232   0.0089
 F23  C12   C  CH2   0  -0.412    1.2095   0.5079   0.0112
 F23  C13   C  CH2   0  -0.412    2.4769  -0.3380   0.0103
 F23  C14   C  CH2   0  -0.412    3.7555   0.4908   0.0132
 F23  C15   C  CH2   0  -0.412    5.0212  -0.3575   0.0109
 F23  C16   C  CH2   0  -0.412    6.3017   0.4683   0.0165
 F23  C17   C  CH2   0  -0.412    7.5654  -0.3830   0.0163
 F23  C18   C  CH2   0  -0.412    8.8480   0.4397   0.0211
 F23  C19   C  CH2   0  -0.412   10.1094  -0.4150   0.0203
 F23  C20   C  CH2   0  -0.412   11.3942   0.4041   0.0310
 F23  C21   C  CH2   0  -0.406   12.6529  -0.4546   0.0297
 F23  C22   C  CH2   0  -0.419   13.9418   0.3585   0.0359
 F23  C23   C  CH3   0  -0.662   15.1884  -0.5159   0.0353
 F23  HO2   H  HOH1  0   0.478  -14.6475   0.0011  -0.0916
 F23  H2A   H  HCH2  0   0.277  -11.5081   1.2060   0.8590
 F23  H2B   H  HCH2  0   0.273  -11.5002   1.2033  -0.8825
 F23  H3A   H  HCH2  0   0.224  -10.2334  -0.9778  -0.8718
 F23  H3B   H  HCH2  0   0.225  -10.2382  -0.9647   0.8797
 F23  H4A   H  HCH2  0   0.212   -8.9744   1.1947   0.8684
 F23  H4B   H  HCH2  0   0.212   -8.9722   1.1859  -0.8826
 F23  H5A   H  HCH2  0   0.209   -7.6978  -0.9680  -0.8721
 F23  H5B   H  HCH2  0   0.209   -7.7022  -0.9639   0.8786
 F23  H6A   H  HCH2  0   0.207   -6.4290   1.1912   0.8784
 F23  H6B   H  HCH2  0   0.207   -6.4273   1.1919  -0.8722
 F23  H7A   H  HCH2  0   0.206   -5.1565  -0.9662  -0.8718
 F23  H7B   H  HCH2  0   0.206   -5.1590  -0.9675   0.8787
 F23  H8A   H  HCH2  0   0.206   -3.8817   1.1867   0.8826
 F23  H8B   H  HCH2  0   0.206   -3.8800   1.1889  -0.8681
 F23  H9A   H  HCH2  0   0.206   -2.6132  -0.9711  -0.8703
 F23  H9B   H  HCH2  0   0.206   -2.6153  -0.9743   0.8804
 F23  H101  H  HCH2  0   0.206   -1.3351   1.1776   0.8864
 F23  H102  H  HCH2  0   0.206   -1.3330   1.1819  -0.8642
 F23  H111  H  HCH2  0   0.206   -0.0703  -0.9818  -0.8673
 F23  H112  H  HCH2  0   0.206   -0.0714  -0.9839   0.8833
 F23  H121  H  HCH2  0   0.206    1.2128   1.1660   0.8877
 F23  H122  H  HCH2  0   0.206    1.2140   1.1690  -0.8629
 F23  H131  H  HCH2  0   0.206    2.4729  -0.9961  -0.8661
 F23  H132  H  HCH2  0   0.206    2.4716  -0.9993   0.8843
 F23  H141  H  HCH2  0   0.206    3.7602   1.1476   0.8907
 F23  H142  H  HCH2  0   0.206    3.7609   1.1530  -0.8600
 F23  H151  H  HCH2  0   0.206    5.0165  -1.0130  -0.8675
 F23  H152  H  HCH2  0   0.206    5.0141  -1.0215   0.8829
 F23  H161  H  HCH2  0   0.206    6.3064   1.1245   0.8943
 F23  H162  H  HCH2  0   0.206    6.3102   1.1310  -0.8564
 F23  H171  H  HCH2  0   0.206    7.5595  -1.0404  -0.8606
 F23  H172  H  HCH2  0   0.206    7.5564  -1.0450   0.8898
 F23  H181  H  HCH2  0   0.206    8.8549   1.0958   0.8988
 F23  H182  H  HCH2  0   0.206    8.8578   1.1023  -0.8517
 F23  H191  H  HCH2  0   0.206   10.1035  -1.0686  -0.8595
 F23  H192  H  HCH2  0   0.206   10.0968  -1.0807   0.8908
 F23  H201  H  HCH2  0   0.206   11.4010   1.0572   0.9111
 F23  H202  H  HCH2  0   0.206   11.4078   1.0698  -0.8394
 F23  H211  H  HCH2  0   0.205   12.6438  -1.1108  -0.8483
 F23  H212  H  HCH2  0   0.205   12.6403  -1.1182   0.9020
 F23  H221  H  HCH2  0   0.210   13.9523   1.0135   0.9128
 F23  H222  H  HCH2  0   0.210   13.9564   1.0200  -0.8361
 F23  H231  H  HCH3  0   0.225   16.1012   0.0810   0.0396
 F23  H232  H  HCH3  0   0.215   15.2135  -1.1641   0.9134
 F23  H233  H  HCH3  0   0.216   15.2173  -1.1575  -0.8476

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
 F23  O1   C1    double  1.206  0.020  1.206
 F23  O2   C1    single  1.331  0.020  1.331
 F23  O2   HO2   single  0.850  0.020  0.980
 F23  C1   C2    single  1.503  0.020  1.503
 F23  C2   C3    single  1.520  0.020  1.520
 F23  C2   H2A   single  0.970  0.020  1.090
 F23  C2   H2B   single  0.970  0.020  1.090
 F23  C3   C4    single  1.524  0.020  1.524
 F23  C3   H3A   single  0.970  0.020  1.090
 F23  C3   H3B   single  0.970  0.020  1.090
 F23  C4   C5    single  1.523  0.020  1.523
 F23  C4   H4A   single  0.970  0.020  1.090
 F23  C4   H4B   single  0.970  0.020  1.090
 F23  C5   C6    single  1.524  0.020  1.524
 F23  C5   H5A   single  0.970  0.020  1.090
 F23  C5   H5B   single  0.970  0.020  1.090
 F23  C6   C7    single  1.524  0.020  1.524
 F23  C6   H6A   single  0.970  0.020  1.090
 F23  C6   H6B   single  0.970  0.020  1.090
 F23  C7   C8    single  1.524  0.020  1.524
 F23  C7   H7A   single  0.970  0.020  1.090
 F23  C7   H7B   single  0.970  0.020  1.090
 F23  C8   C9    single  1.524  0.020  1.524
 F23  C8   H8A   single  0.970  0.020  1.090
 F23  C8   H8B   single  0.970  0.020  1.090
 F23  C9   C10   single  1.524  0.020  1.524
 F23  C9   H9A   single  0.970  0.020  1.090
 F23  C9   H9B   single  0.970  0.020  1.090
 F23  C10  C11   single  1.524  0.020  1.524
 F23  C10  H101  single  0.970  0.020  1.090
 F23  C10  H102  single  0.970  0.020  1.090
 F23  C11  C12   single  1.524  0.020  1.524
 F23  C11  H111  single  0.970  0.020  1.090
 F23  C11  H112  single  0.970  0.020  1.090
 F23  C12  C13   single  1.524  0.020  1.524
 F23  C12  H121  single  0.970  0.020  1.090
 F23  C12  H122  single  0.970  0.020  1.090
 F23  C13  C14   single  1.524  0.020  1.524
 F23  C13  H131  single  0.970  0.020  1.090
 F23  C13  H132  single  0.970  0.020  1.090
 F23  C14  C15   single  1.524  0.020  1.524
 F23  C14  H141  single  0.970  0.020  1.090
 F23  C14  H142  single  0.970  0.020  1.090
 F23  C15  C16   single  1.524  0.020  1.524
 F23  C15  H151  single  0.970  0.020  1.090
 F23  C15  H152  single  0.970  0.020  1.090
 F23  C16  C17   single  1.524  0.020  1.524
 F23  C16  H161  single  0.970  0.020  1.090
 F23  C16  H162  single  0.970  0.020  1.090
 F23  C17  C18   single  1.524  0.020  1.524
 F23  C17  H171  single  0.970  0.020  1.090
 F23  C17  H172  single  0.970  0.020  1.090
 F23  C18  C19   single  1.524  0.020  1.524
 F23  C18  H181  single  0.970  0.020  1.090
 F23  C18  H182  single  0.970  0.020  1.090
 F23  C19  C20   single  1.524  0.020  1.524
 F23  C19  H191  single  0.970  0.020  1.090
 F23  C19  H192  single  0.970  0.020  1.090
 F23  C20  C21   single  1.524  0.020  1.524
 F23  C20  H201  single  0.970  0.020  1.090
 F23  C20  H202  single  0.970  0.020  1.090
 F23  C21  C22   single  1.524  0.020  1.524
 F23  C21  H211  single  0.970  0.020  1.090
 F23  C21  H212  single  0.970  0.020  1.090
 F23  C22  C23   single  1.523  0.020  1.523
 F23  C22  H221  single  0.970  0.020  1.090
 F23  C22  H222  single  0.970  0.020  1.090
 F23  C23  H231  single  0.970  0.020  1.090
 F23  C23  H232  single  0.970  0.020  1.090
 F23  C23  H233  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
 F23  HO2   O2   C1    109.91  3.000
 F23  C2    C1   O2    111.86  3.000
 F23  C2    C1   O1    125.33  3.000
 F23  O2    C1   O1    122.81  3.000
 F23  H2B   C2   H2A   105.34  3.000
 F23  H2B   C2   C3    110.62  3.000
 F23  H2A   C2   C3    110.39  3.000
 F23  H2B   C2   C1    108.38  3.000
 F23  H2A   C2   C1    107.76  3.000
 F23  C3    C2   C1    113.95  3.000
 F23  H3B   C3   H3A   106.44  3.000
 F23  H3B   C3   C4    109.36  3.000
 F23  H3A   C3   C4    109.34  3.000
 F23  H3B   C3   C2    109.87  3.000
 F23  H3A   C3   C2    109.83  3.000
 F23  C4    C3   C2    111.85  3.000
 F23  H4B   C4   H4A   106.07  3.000
 F23  H4B   C4   C5    109.36  3.000
 F23  H4A   C4   C5    109.38  3.000
 F23  H4B   C4   C3    109.51  3.000
 F23  H4A   C4   C3    109.49  3.000
 F23  C5    C4   C3    112.81  3.000
 F23  H5B   C5   H5A   106.04  3.000
 F23  H5B   C5   C6    109.34  3.000
 F23  H5A   C5   C6    109.33  3.000
 F23  H5B   C5   C4    109.35  3.000
 F23  H5A   C5   C4    109.32  3.000
 F23  C6    C5   C4    113.21  3.000
 F23  H6B   C6   H6A   106.01  3.000
 F23  H6B   C6   C7    109.36  3.000
 F23  H6A   C6   C7    109.35  3.000
 F23  H6B   C6   C5    109.37  3.000
 F23  H6A   C6   C5    109.34  3.000
 F23  C7    C6   C5    113.16  3.000
 F23  H7B   C7   H7A   106.00  3.000
 F23  H7B   C7   C8    109.32  3.000
 F23  H7A   C7   C8    109.31  3.000
 F23  H7B   C7   C6    109.31  3.000
 F23  H7A   C7   C6    109.32  3.000
 F23  C8    C7   C6    113.32  3.000
 F23  H8B   C8   H8A   106.00  3.000
 F23  H8B   C8   C9    109.33  3.000
 F23  H8A   C8   C9    109.34  3.000
 F23  H8B   C8   C7    109.35  3.000
 F23  H8A   C8   C7    109.34  3.000
 F23  C9    C8   C7    113.23  3.000
 F23  H9B   C9   H9A   106.01  3.000
 F23  H9B   C9   C10   109.31  3.000
 F23  H9A   C9   C10   109.32  3.000
 F23  H9B   C9   C8    109.31  3.000
 F23  H9A   C9   C8    109.31  3.000
 F23  C10   C9   C8    113.32  3.000
 F23  H102  C10  H101  106.01  3.000
 F23  H102  C10  C11   109.34  3.000
 F23  H101  C10  C11   109.33  3.000
 F23  H102  C10  C9    109.35  3.000
 F23  H101  C10  C9    109.33  3.000
 F23  C11   C10  C9    113.23  3.000
 F23  H112  C11  H111  106.00  3.000
 F23  H112  C11  C12   109.30  3.000
 F23  H111  C11  C12   109.33  3.000
 F23  H112  C11  C10   109.30  3.000
 F23  H111  C11  C10   109.32  3.000
 F23  C12   C11  C10   113.33  3.000
 F23  H122  C12  H121  106.00  3.000
 F23  H122  C12  C13   109.33  3.000
 F23  H121  C12  C13   109.35  3.000
 F23  H122  C12  C11   109.35  3.000
 F23  H121  C12  C11   109.34  3.000
 F23  C13   C12  C11   113.22  3.000
 F23  H132  C13  H131  105.98  3.000
 F23  H132  C13  C14   109.31  3.000
 F23  H131  C13  C14   109.34  3.000
 F23  H132  C13  C12   109.30  3.000
 F23  H131  C13  C12   109.32  3.000
 F23  C14   C13  C12   113.33  3.000
 F23  H142  C14  H141  106.01  3.000
 F23  H142  C14  C15   109.33  3.000
 F23  H141  C14  C15   109.35  3.000
 F23  H142  C14  C13   109.35  3.000
 F23  H141  C14  C13   109.34  3.000
 F23  C15   C14  C13   113.22  3.000
 F23  H152  C15  H151  105.98  3.000
 F23  H152  C15  C16   109.32  3.000
 F23  H151  C15  C16   109.32  3.000
 F23  H152  C15  C14   109.31  3.000
 F23  H151  C15  C14   109.30  3.000
 F23  C16   C15  C14   113.35  3.000
 F23  H162  C16  H161  106.01  3.000
 F23  H162  C16  C17   109.35  3.000
 F23  H161  C16  C17   109.33  3.000
 F23  H162  C16  C15   109.35  3.000
 F23  H161  C16  C15   109.34  3.000
 F23  C17   C16  C15   113.21  3.000
 F23  H172  C17  H171  105.98  3.000
 F23  H172  C17  C18   109.30  3.000
 F23  H171  C17  C18   109.33  3.000
 F23  H172  C17  C16   109.30  3.000
 F23  H171  C17  C16   109.31  3.000
 F23  C18   C17  C16   113.36  3.000
 F23  H182  C18  H181  106.01  3.000
 F23  H182  C18  C19   109.35  3.000
 F23  H181  C18  C19   109.33  3.000
 F23  H182  C18  C17   109.36  3.000
 F23  H181  C18  C17   109.34  3.000
 F23  C19   C18  C17   113.20  3.000
 F23  H192  C19  H191  105.98  3.000
 F23  H192  C19  C20   109.31  3.000
 F23  H191  C19  C20   109.31  3.000
 F23  H192  C19  C18   109.32  3.000
 F23  H191  C19  C18   109.30  3.000
 F23  C20   C19  C18   113.36  3.000
 F23  H202  C20  H201  106.00  3.000
 F23  H202  C20  C21   109.35  3.000
 F23  H201  C20  C21   109.36  3.000
 F23  H202  C20  C19   109.36  3.000
 F23  H201  C20  C19   109.34  3.000
 F23  C21   C20  C19   113.18  3.000
 F23  H212  C21  H211  105.96  3.000
 F23  H212  C21  C22   109.24  3.000
 F23  H211  C21  C22   109.25  3.000
 F23  H212  C21  C20   109.33  3.000
 F23  H211  C21  C20   109.34  3.000
 F23  C22   C21  C20   113.45  3.000
 F23  H222  C22  H221  106.05  3.000
 F23  H222  C22  C23   109.62  3.000
 F23  H221  C22  C23   109.64  3.000
 F23  H222  C22  C21   109.30  3.000
 F23  H221  C22  C21   109.31  3.000
 F23  C23   C22  C21   112.70  3.000
 F23  H233  C23  H232  107.52  3.000
 F23  H233  C23  H231  107.62  3.000
 F23  H232  C23  H231  107.61  3.000
 F23  H233  C23  C22   111.07  3.000
 F23  H232  C23  C22   111.07  3.000
 F23  H231  C23  C22   111.77  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
 F23  CONST_01  HO2   O2   C1   O1      0.00   0.0  0
 F23  Var_01    C3    C2   C1   O1      4.72  30.0  3
 F23  Var_02    C4    C3   C2   C1   -179.90  30.0  3
 F23  Var_03    C5    C4   C3   C2   -179.80  30.0  3
 F23  Var_04    C6    C5   C4   C3   -179.83  30.0  3
 F23  Var_05    C7    C6   C5   C4   -179.82  30.0  3
 F23  Var_06    C8    C7   C6   C5   -179.95  30.0  3
 F23  Var_07    C9    C8   C7   C6   -179.96  30.0  3
 F23  Var_08    C10   C9   C8   C7   -179.96  30.0  3
 F23  Var_09    C11   C10  C9   C8   -179.98  30.0  3
 F23  Var_10    C12   C11  C10  C9    179.97  30.0  3
 F23  Var_11    C13   C12  C11  C10  -179.99  30.0  3
 F23  Var_12    C14   C13  C12  C11  -179.98  30.0  3
 F23  Var_13    C15   C14  C13  C12  -179.94  30.0  3
 F23  Var_14    C16   C15  C14  C13  -179.89  30.0  3
 F23  Var_15    C17   C16  C15  C14   179.91  30.0  3
 F23  Var_16    C18   C17  C16  C15   179.97  30.0  3
 F23  Var_17    C19   C18  C17  C16  -179.98  30.0  3
 F23  Var_18    C20   C19  C18  C17  -179.76  30.0  3
 F23  Var_19    C21   C20  C19  C18  -179.98  30.0  3
 F23  Var_20    C22   C21  C20  C19   179.82  30.0  3
 F23  Var_21    C23   C22  C21  C20   179.97  30.0  3
 F23  Var_22    H231  C23  C22  C21   179.99  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
 F23  plan-1  O1   0.020
 F23  plan-1  O2   0.020
 F23  plan-1  C1   0.020
 F23  plan-1  C2   0.020
 F23  plan-1  HO2  0.020

