# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 12:48:18 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  70  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  -0.610  -12.8163  -1.4080  -0.1004
 F23  O2    O  OC    -1  -0.635  -13.8747   0.5458   0.0273
 F23  C1    C  C      0   0.409  -12.8470  -0.1639  -0.0237
 F23  C2    C  CH2    0  -0.581  -11.5064   0.5915   0.0086
 F23  C3    C  CH2    0  -0.402  -10.2508  -0.2650  -0.0113
 F23  C4    C  CH2    0  -0.409   -8.9712   0.5632   0.0093
 F23  C5    C  CH2    0  -0.410   -7.7046  -0.2839  -0.0031
 F23  C6    C  CH2    0  -0.411   -6.4254   0.5437   0.0086
 F23  C7    C  CH2    0  -0.412   -5.1584  -0.3029   0.0016
 F23  C8    C  CH2    0  -0.412   -3.8801   0.5263   0.0055
 F23  C9    C  CH2    0  -0.412   -2.6128  -0.3199   0.0054
 F23  C10   C  CH2    0  -0.412   -1.3348   0.5099   0.0035
 F23  C11   C  CH2    0  -0.412   -0.0675  -0.3361   0.0070
 F23  C12   C  CH2    0  -0.412    1.2107   0.4934   0.0040
 F23  C13   C  CH2    0  -0.412    2.4775  -0.3535   0.0072
 F23  C14   C  CH2    0  -0.412    3.7563   0.4749   0.0008
 F23  C15   C  CH2    0  -0.412    5.0222  -0.3732   0.0028
 F23  C16   C  CH2    0  -0.412    6.3022   0.4533  -0.0026
 F23  C17   C  CH2    0  -0.412    7.5666  -0.3972  -0.0010
 F23  C18   C  CH2    0  -0.412    8.8484   0.4265  -0.0085
 F23  C19   C  CH2    0  -0.412   10.1107  -0.4271  -0.0039
 F23  C20   C  CH2    0  -0.412   11.3948   0.3932  -0.0110
 F23  C21   C  CH2    0  -0.406   12.6542  -0.4643  -0.0071
 F23  C22   C  CH2    0  -0.419   13.9422   0.3504  -0.0078
 F23  C23   C  CH3    0  -0.662   15.1898  -0.5226  -0.0033
 F23  H2A   H  HCH2   0   0.214  -11.4983   1.2344   0.8971
 F23  H2B   H  HCH2   0   0.216  -11.4886   1.2871  -0.8393
 F23  H3A   H  HCH2   0   0.200  -10.2512  -0.9034  -0.8999
 F23  H3B   H  HCH2   0   0.199  -10.2521  -0.9454   0.8460
 F23  H4A   H  HCH2   0   0.201   -8.9661   1.2073   0.8964
 F23  H4B   H  HCH2   0   0.201   -8.9609   1.2406  -0.8527
 F23  H5A   H  HCH2   0   0.204   -7.7096  -0.9309  -0.8878
 F23  H5B   H  HCH2   0   0.204   -7.7099  -0.9565   0.8623
 F23  H6A   H  HCH2   0   0.205   -6.4219   1.1943   0.8907
 F23  H6B   H  HCH2   0   0.205   -6.4188   1.2128  -0.8595
 F23  H7A   H  HCH2   0   0.206   -5.1640  -0.9568  -0.8779
 F23  H7B   H  HCH2   0   0.206   -5.1623  -0.9683   0.8725
 F23  H8A   H  HCH2   0   0.206   -3.8767   1.1840   0.8821
 F23  H8B   H  HCH2   0   0.206   -3.8743   1.1879  -0.8682
 F23  H9A   H  HCH2   0   0.206   -2.6176  -0.9805  -0.8691
 F23  H9B   H  HCH2   0   0.206   -2.6165  -0.9783   0.8816
 F23  H101  H  HCH2   0   0.206   -1.3308   1.1723   0.8767
 F23  H102  H  HCH2   0   0.206   -1.3299   1.1667  -0.8737
 F23  H111  H  HCH2   0   0.206   -0.0715  -0.9992  -0.8656
 F23  H112  H  HCH2   0   0.206   -0.0719  -0.9922   0.8848
 F23  H121  H  HCH2   0   0.206    1.2154   1.1559   0.8770
 F23  H122  H  HCH2   0   0.206    1.2152   1.1500  -0.8735
 F23  H131  H  HCH2   0   0.206    2.4715  -1.0183  -0.8641
 F23  H132  H  HCH2   0   0.206    2.4737  -1.0077   0.8865
 F23  H141  H  HCH2   0   0.206    3.7630   1.1386   0.8729
 F23  H142  H  HCH2   0   0.206    3.7599   1.1302  -0.8774
 F23  H151  H  HCH2   0   0.206    5.0153  -1.0371  -0.8692
 F23  H152  H  HCH2   0   0.206    5.0179  -1.0288   0.8811
 F23  H161  H  HCH2   0   0.206    6.3099   1.1160   0.8702
 F23  H162  H  HCH2   0   0.206    6.3071   1.1095  -0.8805
 F23  H171  H  HCH2   0   0.206    7.5575  -1.0616  -0.8725
 F23  H172  H  HCH2   0   0.206    7.5613  -1.0521   0.8778
 F23  H181  H  HCH2   0   0.206    8.8575   1.0921   0.8621
 F23  H182  H  HCH2   0   0.206    8.8551   1.0800  -0.8884
 F23  H191  H  HCH2   0   0.206   10.1009  -1.0928  -0.8744
 F23  H192  H  HCH2   0   0.206   10.1028  -1.0807   0.8758
 F23  H201  H  HCH2   0   0.206   11.4057   1.0583   0.8601
 F23  H202  H  HCH2   0   0.206   11.4034   1.0468  -0.8908
 F23  H211  H  HCH2   0   0.206   12.6451  -1.1266  -0.8805
 F23  H212  H  HCH2   0   0.205   12.6430  -1.1218   0.8697
 F23  H221  H  HCH2   0   0.210   13.9525   1.0114   0.8646
 F23  H222  H  HCH2   0   0.210   13.9550   1.0061  -0.8842
 F23  H231  H  HCH3   0   0.225   16.1020   0.0754  -0.0034
 F23  H232  H  HCH3   0   0.215   15.2158  -1.1651   0.8790
 F23  H233  H  HCH3   0   0.216   15.2192  -1.1696  -0.8821

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    deloc   1.247  0.020  1.247
 F23  O2   C1    deloc   1.250  0.020  1.250
 F23  C1   C2    single  1.539  0.020  1.539
 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  1.524  0.020  1.524
 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  C2    C1   O2    115.89  3.000
 F23  C2    C1   O1    118.01  3.000
 F23  O2    C1   O1    126.10  3.000
 F23  H2B   C2   H2A   104.74  3.000
 F23  H2B   C2   C3    109.50  3.000
 F23  H2A   C2   C3    109.57  3.000
 F23  H2B   C2   C1    108.00  3.000
 F23  H2A   C2   C1    108.13  3.000
 F23  C3    C2   C1    116.28  3.000
 F23  H3B   C3   H3A   105.87  3.000
 F23  H3B   C3   C4    109.15  3.000
 F23  H3A   C3   C4    109.16  3.000
 F23  H3B   C3   C2    109.82  3.000
 F23  H3A   C3   C2    109.83  3.000
 F23  C4    C3   C2    112.78  3.000
 F23  H4B   C4   H4A   105.85  3.000
 F23  H4B   C4   C5    109.23  3.000
 F23  H4A   C4   C5    109.23  3.000
 F23  H4B   C4   C3    109.45  3.000
 F23  H4A   C4   C3    109.51  3.000
 F23  C5    C4   C3    113.31  3.000
 F23  H5B   C5   H5A   105.96  3.000
 F23  H5B   C5   C6    109.35  3.000
 F23  H5A   C5   C6    109.31  3.000
 F23  H5B   C5   C4    109.31  3.000
 F23  H5A   C5   C4    109.33  3.000
 F23  C6    C5   C4    113.32  3.000
 F23  H6B   C6   H6A   105.96  3.000
 F23  H6B   C6   C7    109.30  3.000
 F23  H6A   C6   C7    109.32  3.000
 F23  H6B   C6   C5    109.30  3.000
 F23  H6A   C6   C5    109.34  3.000
 F23  C7    C6   C5    113.35  3.000
 F23  H7B   C7   H7A   105.99  3.000
 F23  H7B   C7   C8    109.35  3.000
 F23  H7A   C7   C8    109.33  3.000
 F23  H7B   C7   C6    109.31  3.000
 F23  H7A   C7   C6    109.33  3.000
 F23  C8    C7   C6    113.28  3.000
 F23  H8B   C8   H8A   105.98  3.000
 F23  H8B   C8   C9    109.32  3.000
 F23  H8A   C8   C9    109.31  3.000
 F23  H8B   C8   C7    109.33  3.000
 F23  H8A   C8   C7    109.34  3.000
 F23  C9    C8   C7    113.30  3.000
 F23  H9B   C9   H9A   106.01  3.000
 F23  H9B   C9   C10   109.33  3.000
 F23  H9A   C9   C10   109.33  3.000
 F23  H9B   C9   C8    109.31  3.000
 F23  H9A   C9   C8    109.34  3.000
 F23  C10   C9   C8    113.27  3.000
 F23  H102  C10  H101  105.99  3.000
 F23  H102  C10  C11   109.32  3.000
 F23  H101  C10  C11   109.31  3.000
 F23  H102  C10  C9    109.34  3.000
 F23  H101  C10  C9    109.35  3.000
 F23  C11   C10  C9    113.28  3.000
 F23  H112  C11  H111  105.99  3.000
 F23  H112  C11  C12   109.32  3.000
 F23  H111  C11  C12   109.32  3.000
 F23  H112  C11  C10   109.32  3.000
 F23  H111  C11  C10   109.33  3.000
 F23  C12   C11  C10   113.30  3.000
 F23  H122  C12  H121  106.00  3.000
 F23  H122  C12  C13   109.35  3.000
 F23  H121  C12  C13   109.31  3.000
 F23  H122  C12  C11   109.33  3.000
 F23  H121  C12  C11   109.34  3.000
 F23  C13   C12  C11   113.26  3.000
 F23  H132  C13  H131  106.00  3.000
 F23  H132  C13  C14   109.32  3.000
 F23  H131  C13  C14   109.33  3.000
 F23  H132  C13  C12   109.30  3.000
 F23  H131  C13  C12   109.33  3.000
 F23  C14   C13  C12   113.30  3.000
 F23  H142  C14  H141  106.00  3.000
 F23  H142  C14  C15   109.34  3.000
 F23  H141  C14  C15   109.33  3.000
 F23  H142  C14  C13   109.34  3.000
 F23  H141  C14  C13   109.33  3.000
 F23  C15   C14  C13   113.24  3.000
 F23  H152  C15  H151  105.98  3.000
 F23  H152  C15  C16   109.31  3.000
 F23  H151  C15  C16   109.33  3.000
 F23  H152  C15  C14   109.31  3.000
 F23  H151  C15  C14   109.32  3.000
 F23  C16   C15  C14   113.33  3.000
 F23  H162  C16  H161  106.01  3.000
 F23  H162  C16  C17   109.35  3.000
 F23  H161  C16  C17   109.32  3.000
 F23  H162  C16  C15   109.35  3.000
 F23  H161  C16  C15   109.33  3.000
 F23  C17   C16  C15   113.22  3.000
 F23  H172  C17  H171  105.98  3.000
 F23  H172  C17  C18   109.33  3.000
 F23  H171  C17  C18   109.32  3.000
 F23  H172  C17  C16   109.29  3.000
 F23  H171  C17  C16   109.31  3.000
 F23  C18   C17  C16   113.34  3.000
 F23  H182  C18  H181  106.00  3.000
 F23  H182  C18  C19   109.35  3.000
 F23  H181  C18  C19   109.33  3.000
 F23  H182  C18  C17   109.35  3.000
 F23  H181  C18  C17   109.35  3.000
 F23  C19   C18  C17   113.20  3.000
 F23  H192  C19  H191  105.98  3.000
 F23  H192  C19  C20   109.32  3.000
 F23  H191  C19  C20   109.32  3.000
 F23  H192  C19  C18   109.30  3.000
 F23  H191  C19  C18   109.30  3.000
 F23  C20   C19  C18   113.36  3.000
 F23  H202  C20  H201  106.03  3.000
 F23  H202  C20  C21   109.34  3.000
 F23  H201  C20  C21   109.35  3.000
 F23  H202  C20  C19   109.35  3.000
 F23  H201  C20  C19   109.35  3.000
 F23  C21   C20  C19   113.17  3.000
 F23  H212  C21  H211  105.96  3.000
 F23  H212  C21  C22   109.25  3.000
 F23  H211  C21  C22   109.25  3.000
 F23  H212  C21  C20   109.34  3.000
 F23  H211  C21  C20   109.34  3.000
 F23  C22   C21  C20   113.44  3.000
 F23  H222  C22  H221  106.04  3.000
 F23  H222  C22  C23   109.65  3.000
 F23  H221  C22  C23   109.64  3.000
 F23  H222  C22  C21   109.29  3.000
 F23  H221  C22  C21   109.29  3.000
 F23  C23   C22  C21   112.70  3.000
 F23  H233  C23  H232  107.52  3.000
 F23  H233  C23  H231  107.60  3.000
 F23  H232  C23  H231  107.63  3.000
 F23  H233  C23  C22   111.07  3.000
 F23  H232  C23  C22   111.05  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  Var_01  C3    C2   C1   O1     -1.92  30.0  3
 F23  Var_02  C4    C3   C2   C1    179.44  30.0  3
 F23  Var_03  C5    C4   C3   C2    179.70  30.0  3
 F23  Var_04  C6    C5   C4   C3    179.64  30.0  3
 F23  Var_05  C7    C6   C5   C4    179.78  30.0  3
 F23  Var_06  C8    C7   C6   C5    179.68  30.0  3
 F23  Var_07  C9    C8   C7   C6    179.72  30.0  3
 F23  Var_08  C10   C9   C8   C7    179.77  30.0  3
 F23  Var_09  C11   C10  C9   C8    179.85  30.0  3
 F23  Var_10  C12   C11  C10  C9    179.95  30.0  3
 F23  Var_11  C13   C12  C11  C10  -179.99  30.0  3
 F23  Var_12  C14   C13  C12  C11   179.86  30.0  3
 F23  Var_13  C15   C14  C13  C12  -179.95  30.0  3
 F23  Var_14  C16   C15  C14  C13  -179.96  30.0  3
 F23  Var_15  C17   C16  C15  C14  -179.99  30.0  3
 F23  Var_16  C18   C17  C16  C15   179.92  30.0  3
 F23  Var_17  C19   C18  C17  C16   179.88  30.0  3
 F23  Var_18  C20   C19  C18  C17  -179.98  30.0  3
 F23  Var_19  C21   C20  C19  C18  -179.97  30.0  3
 F23  Var_20  C22   C21  C20  C19  -179.74  30.0  3
 F23  Var_21  C23   C22  C21  C20   179.98  30.0  3
 F23  Var_22  H231  C23  C22  C21  -179.97  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

