# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 01:03:04 2020
#   Inital geometry file: a 130 line input string
#   Ligand name: (2R,3R)-2-hexyl-3-hydroxytridecanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCC[C@@H](O)[C@@H](CCCCCC)C(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
 FGM  FGM  '(2R,3R)-2-hexyl-3-hydroxytridecanoic acid'  ligand  59  22  .  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_FGM
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
 FGM  CBU   C  CH3    0  -0.662   11.3828  -0.2602  -0.1131
 FGM  CBV   C  CH2    0  -0.420   10.0547   0.2687  -0.6361
 FGM  CBW   C  CH2    0  -0.407    8.8491  -0.4026   0.0104
 FGM  CBX   C  CH2    0  -0.411    7.5188   0.1258  -0.5096
 FGM  CBY   C  CH2    0  -0.412    6.3054  -0.5318   0.1358
 FGM  CBZ   C  CH2    0  -0.411    4.9849   0.0176  -0.3881
 FGM  CCA   C  CH2    0  -0.412    3.7559  -0.6113   0.2560
 FGM  CCB   C  CH2    0  -0.412    2.4518  -0.0196  -0.2629
 FGM  CCC   C  CH2    0  -0.411    1.2035  -0.6093   0.3816
 FGM  CCD   C  CH2    0  -0.431   -0.0736   0.0516  -0.1201
 FGM  CCE   C  CH1    0   0.046   -1.3551  -0.5119   0.4956
 FGM  OCF   O  OH1    0  -0.713   -1.3484  -0.4203   1.9032
 FGM  CCG   C  CH1    0  -0.380   -2.6031   0.1627  -0.1019
 FGM  CCH   C  CH2    0  -0.406   -3.8868  -0.5588   0.3270
 FGM  CCI   C  CH2    0  -0.416   -5.1518  -0.0364  -0.3445
 FGM  CCJ   C  CH2    0  -0.411   -6.3982  -0.8222   0.0435
 FGM  CCK   C  CH2    0  -0.406   -7.6660  -0.2950  -0.6174
 FGM  CCL   C  CH2    0  -0.419   -8.9246  -1.0476  -0.2039
 FGM  CCM   C  CH3    0  -0.662  -10.1835  -0.5082  -0.8692
 FGM  CCQ   C  C      0   0.444   -2.6723   1.6496   0.2858
 FGM  OCR   O  O      0  -0.621   -2.4426   1.9131   1.5007
 FGM  OCS   O  OC    -1  -0.588   -2.9649   2.4847  -0.5828
 FGM  HBU   H  HCH3   0   0.215   11.4728  -0.1052   0.9639
 FGM  HBUA  H  HCH3   0   0.216   11.4814  -1.3316  -0.2982
 FGM  HBUB  H  HCH3   0   0.225   12.2288   0.2363  -0.5898
 FGM  HBV   H  HCH2   0   0.210    9.9984   1.3487  -0.4678
 FGM  HBVA  H  HCH2   0   0.210   10.0061   0.1302  -1.7207
 FGM  HBW   H  HCH2   0   0.206    8.9033  -1.4842  -0.1573
 FGM  HBWA  H  HCH2   0   0.205    8.8969  -0.2641   1.0964
 FGM  HBX   H  HCH2   0   0.206    7.4708   1.2084  -0.3461
 FGM  HBXA  H  HCH2   0   0.206    7.4717  -0.0154  -1.5953
 FGM  HBY   H  HCH2   0   0.206    6.3447  -1.6139  -0.0318
 FGM  HBYA  H  HCH2   0   0.206    6.3521  -0.3932   1.2217
 FGM  HBZ   H  HCH2   0   0.205    4.9577   1.1015  -0.2283
 FGM  HBZA  H  HCH2   0   0.206    4.9377  -0.1256  -1.4734
 FGM  HCA   H  HCH2   0   0.206    3.7642  -1.6932   0.0829
 FGM  HCAA  H  HCH2   0   0.205    3.8073  -0.4792   1.3426
 FGM  HCB   H  HCH2   0   0.205    2.4612   1.0641  -0.0980
 FGM  HCBA  H  HCH2   0   0.205    2.3990  -0.1546  -1.3492
 FGM  HCC   H  HCH2   0   0.203    1.1636  -1.6869   0.1853
 FGM  HCCA  H  HCH2   0   0.209    1.2693  -0.4991   1.4677
 FGM  HCD   H  HCH2   0   0.208   -0.0133   1.1301   0.0704
 FGM  HCDA  H  HCH2   0   0.205   -0.1357  -0.0603  -1.2084
 FGM  HCE   H  HCH1   0   0.192   -1.4039  -1.5805   0.2418
 FGM  HOCF  H  HOH1   0   0.431   -1.7052   0.4850   2.0636
 FGM  HCG   H  HCH1   0   0.206   -2.5266   0.0880  -1.1922
 FGM  HCH   H  HCH2   0   0.209   -3.7767  -1.6243   0.0940
 FGM  HCHA  H  HCH2   0   0.208   -3.9999  -0.4974   1.4134
 FGM  HCI   H  HCH2   0   0.212   -5.3040   1.0171  -0.0919
 FGM  HCIA  H  HCH2   0   0.203   -5.0259  -0.0709  -1.4324
 FGM  HCJ   H  HCH2   0   0.205   -6.2632  -1.8778  -0.2175
 FGM  HCJA  H  HCH2   0   0.204   -6.5196  -0.7935   1.1323
 FGM  HCK   H  HCH2   0   0.205   -7.7848   0.7672  -0.3752
 FGM  HCKA  H  HCH2   0   0.205   -7.5557  -0.3448  -1.7065
 FGM  HCL   H  HCH2   0   0.209   -8.8081  -2.1091  -0.4437
 FGM  HCLA  H  HCH2   0   0.209   -9.0346  -0.9943   0.8838
 FGM  HCM   H  HCH3   0   0.215  -10.3344   0.5458  -0.6285
 FGM  HCMA  H  HCH3   0   0.215  -10.1221  -0.5904  -1.9561
 FGM  HCMB  H  HCH3   0   0.225  -11.0724  -1.0520  -0.5470

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
 FGM  CBU  CBV   single  1.522  0.020  1.522
 FGM  CBV  CBW   single  1.524  0.020  1.524
 FGM  CBW  CBX   single  1.523  0.020  1.523
 FGM  CBX  CBY   single  1.524  0.020  1.524
 FGM  CBY  CBZ   single  1.523  0.020  1.523
 FGM  CBZ  CCA   single  1.523  0.020  1.523
 FGM  CCA  CCB   single  1.523  0.020  1.523
 FGM  CCB  CCC   single  1.524  0.020  1.524
 FGM  CCC  CCD   single  1.523  0.020  1.523
 FGM  CCD  CCE   single  1.529  0.020  1.529
 FGM  CCE  OCF   single  1.411  0.020  1.411
 FGM  CCE  CCG   single  1.539  0.020  1.539
 FGM  CCG  CCH   single  1.534  0.020  1.534
 FGM  CCG  CCQ   single  1.538  0.020  1.538
 FGM  CCH  CCI   single  1.524  0.020  1.524
 FGM  CCI  CCJ   single  1.524  0.020  1.524
 FGM  CCJ  CCK   single  1.524  0.020  1.524
 FGM  CCK  CCL   single  1.524  0.020  1.524
 FGM  CCL  CCM   single  1.523  0.020  1.523
 FGM  CCQ  OCR   deloc   1.264  0.020  1.264
 FGM  CCQ  OCS   deloc   1.240  0.020  1.240
 FGM  CBU  HBU   single  0.970  0.020  1.090
 FGM  CBU  HBUA  single  0.970  0.020  1.090
 FGM  CBU  HBUB  single  0.970  0.020  1.090
 FGM  CBV  HBV   single  0.970  0.020  1.090
 FGM  CBV  HBVA  single  0.970  0.020  1.090
 FGM  CBW  HBW   single  0.970  0.020  1.090
 FGM  CBW  HBWA  single  0.970  0.020  1.090
 FGM  CBX  HBX   single  0.970  0.020  1.090
 FGM  CBX  HBXA  single  0.970  0.020  1.090
 FGM  CBY  HBY   single  0.970  0.020  1.090
 FGM  CBY  HBYA  single  0.970  0.020  1.090
 FGM  CBZ  HBZ   single  0.970  0.020  1.090
 FGM  CBZ  HBZA  single  0.970  0.020  1.090
 FGM  CCA  HCA   single  0.970  0.020  1.090
 FGM  CCA  HCAA  single  0.970  0.020  1.090
 FGM  CCB  HCB   single  0.970  0.020  1.090
 FGM  CCB  HCBA  single  0.970  0.020  1.090
 FGM  CCC  HCC   single  0.970  0.020  1.090
 FGM  CCC  HCCA  single  0.970  0.020  1.090
 FGM  CCD  HCD   single  0.970  0.020  1.090
 FGM  CCD  HCDA  single  0.970  0.020  1.090
 FGM  CCE  HCE   single  0.970  0.020  1.090
 FGM  OCF  HOCF  single  0.850  0.020  0.980
 FGM  CCG  HCG   single  0.970  0.020  1.090
 FGM  CCH  HCH   single  0.970  0.020  1.090
 FGM  CCH  HCHA  single  0.970  0.020  1.090
 FGM  CCI  HCI   single  0.970  0.020  1.090
 FGM  CCI  HCIA  single  0.970  0.020  1.090
 FGM  CCJ  HCJ   single  0.970  0.020  1.090
 FGM  CCJ  HCJA  single  0.970  0.020  1.090
 FGM  CCK  HCK   single  0.970  0.020  1.090
 FGM  CCK  HCKA  single  0.970  0.020  1.090
 FGM  CCL  HCL   single  0.970  0.020  1.090
 FGM  CCL  HCLA  single  0.970  0.020  1.090
 FGM  CCM  HCM   single  0.970  0.020  1.090
 FGM  CCM  HCMA  single  0.970  0.020  1.090
 FGM  CCM  HCMB  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
 FGM  HBUB  CBU  HBUA  107.62  3.000
 FGM  HBUB  CBU  HBU   107.61  3.000
 FGM  HBUA  CBU  HBU   107.41  3.000
 FGM  HBUB  CBU  CBV   111.62  3.000
 FGM  HBUA  CBU  CBV   111.19  3.000
 FGM  HBU   CBU  CBV   111.19  3.000
 FGM  HBVA  CBV  HBV   105.96  3.000
 FGM  HBVA  CBV  CBW   109.24  3.000
 FGM  HBV   CBV  CBW   109.20  3.000
 FGM  HBVA  CBV  CBU   109.59  3.000
 FGM  HBV   CBV  CBU   109.57  3.000
 FGM  CBW   CBV  CBU   113.04  3.000
 FGM  HBWA  CBW  HBW   105.92  3.000
 FGM  HBWA  CBW  CBX   109.42  3.000
 FGM  HBW   CBW  CBX   109.47  3.000
 FGM  HBWA  CBW  CBV   109.28  3.000
 FGM  HBW   CBW  CBV   109.32  3.000
 FGM  CBX   CBW  CBV   113.16  3.000
 FGM  HBXA  CBX  HBX   105.86  3.000
 FGM  HBXA  CBX  CBY   109.26  3.000
 FGM  HBX   CBX  CBY   109.17  3.000
 FGM  HBXA  CBX  CBW   109.33  3.000
 FGM  HBX   CBX  CBW   109.27  3.000
 FGM  CBY   CBX  CBW   113.66  3.000
 FGM  HBYA  CBY  HBY   105.96  3.000
 FGM  HBYA  CBY  CBZ   109.40  3.000
 FGM  HBY   CBY  CBZ   109.56  3.000
 FGM  HBYA  CBY  CBX   109.35  3.000
 FGM  HBY   CBY  CBX   109.44  3.000
 FGM  CBZ   CBY  CBX   112.90  3.000
 FGM  HBZA  CBZ  HBZ   105.82  3.000
 FGM  HBZA  CBZ  CCA   109.27  3.000
 FGM  HBZ   CBZ  CCA   109.06  3.000
 FGM  HBZA  CBZ  CBY   109.32  3.000
 FGM  HBZ   CBZ  CBY   109.16  3.000
 FGM  CCA   CBZ  CBY   113.90  3.000
 FGM  HCAA  CCA  HCA   105.99  3.000
 FGM  HCAA  CCA  CCB   109.34  3.000
 FGM  HCA   CCA  CCB   109.65  3.000
 FGM  HCAA  CCA  CBZ   109.36  3.000
 FGM  HCA   CCA  CBZ   109.55  3.000
 FGM  CCB   CCA  CBZ   112.72  3.000
 FGM  HCBA  CCB  HCB   105.75  3.000
 FGM  HCBA  CCB  CCC   109.40  3.000
 FGM  HCB   CCB  CCC   109.03  3.000
 FGM  HCBA  CCB  CCA   109.33  3.000
 FGM  HCB   CCB  CCA   108.99  3.000
 FGM  CCC   CCB  CCA   114.01  3.000
 FGM  HCCA  CCC  HCC   106.21  3.000
 FGM  HCCA  CCC  CCD   109.50  3.000
 FGM  HCC   CCC  CCD   109.70  3.000
 FGM  HCCA  CCC  CCB   109.38  3.000
 FGM  HCC   CCC  CCB   109.55  3.000
 FGM  CCD   CCC  CCB   112.31  3.000
 FGM  HCDA  CCD  HCD   106.02  3.000
 FGM  HCDA  CCD  CCE   108.34  3.000
 FGM  HCD   CCD  CCE   109.78  3.000
 FGM  HCDA  CCD  CCC   109.29  3.000
 FGM  HCD   CCD  CCC   108.87  3.000
 FGM  CCE   CCD  CCC   114.22  3.000
 FGM  HCE   CCE  CCG   107.48  3.000
 FGM  HCE   CCE  OCF   107.08  3.000
 FGM  CCG   CCE  OCF   111.27  3.000
 FGM  HCE   CCE  CCD   107.60  3.000
 FGM  CCG   CCE  CCD   111.20  3.000
 FGM  OCF   CCE  CCD   111.95  3.000
 FGM  HOCF  OCF  CCE   102.72  3.000
 FGM  HCG   CCG  CCQ   108.66  3.000
 FGM  HCG   CCG  CCH   107.74  3.000
 FGM  CCQ   CCG  CCH   110.28  3.000
 FGM  HCG   CCG  CCE   107.44  3.000
 FGM  CCQ   CCG  CCE   111.24  3.000
 FGM  CCH   CCG  CCE   111.34  3.000
 FGM  HCHA  CCH  HCH   106.02  3.000
 FGM  HCHA  CCH  CCI   109.42  3.000
 FGM  HCH   CCH  CCI   108.83  3.000
 FGM  HCHA  CCH  CCG   109.74  3.000
 FGM  HCH   CCH  CCG   108.28  3.000
 FGM  CCI   CCH  CCG   114.22  3.000
 FGM  HCIA  CCI  HCI   106.00  3.000
 FGM  HCIA  CCI  CCJ   109.31  3.000
 FGM  HCI   CCI  CCJ   108.91  3.000
 FGM  HCIA  CCI  CCH   109.34  3.000
 FGM  HCI   CCI  CCH   110.10  3.000
 FGM  CCJ   CCI  CCH   112.95  3.000
 FGM  HCJA  CCJ  HCJ   105.99  3.000
 FGM  HCJA  CCJ  CCK   109.25  3.000
 FGM  HCJ   CCJ  CCK   109.42  3.000
 FGM  HCJA  CCJ  CCI   109.27  3.000
 FGM  HCJ   CCJ  CCI   109.59  3.000
 FGM  CCK   CCJ  CCI   113.06  3.000
 FGM  HCKA  CCK  HCK   105.93  3.000
 FGM  HCKA  CCK  CCL   109.29  3.000
 FGM  HCK   CCK  CCL   109.22  3.000
 FGM  HCKA  CCK  CCJ   109.37  3.000
 FGM  HCK   CCK  CCJ   109.25  3.000
 FGM  CCL   CCK  CCJ   113.49  3.000
 FGM  HCLA  CCL  HCL   106.01  3.000
 FGM  HCLA  CCL  CCM   109.51  3.000
 FGM  HCL   CCL  CCM   109.62  3.000
 FGM  HCLA  CCL  CCK   109.19  3.000
 FGM  HCL   CCL  CCK   109.37  3.000
 FGM  CCM   CCL  CCK   112.92  3.000
 FGM  HCMB  CCM  HCMA  107.60  3.000
 FGM  HCMB  CCM  HCM   107.67  3.000
 FGM  HCMA  CCM  HCM   107.46  3.000
 FGM  HCMB  CCM  CCL   111.60  3.000
 FGM  HCMA  CCM  CCL   111.22  3.000
 FGM  HCM   CCM  CCL   111.10  3.000
 FGM  OCS   CCQ  OCR   125.15  3.000
 FGM  OCS   CCQ  CCG   119.02  3.000
 FGM  OCR   CCQ  CCG   115.82  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
 FGM  Var_01  CBX  CBW  CBV  CBU   179.93  30.0  3
 FGM  Var_02  CBY  CBX  CBW  CBV  -179.64  30.0  3
 FGM  Var_03  CBZ  CBY  CBX  CBW   179.51  30.0  3
 FGM  Var_04  CCA  CBZ  CBY  CBX  -179.22  30.0  3
 FGM  Var_05  CCB  CCA  CBZ  CBY   178.63  30.0  3
 FGM  Var_06  CCC  CCB  CCA  CBZ  -178.90  30.0  3
 FGM  Var_07  CCD  CCC  CCB  CCA   177.49  30.0  3
 FGM  Var_08  CCE  CCD  CCC  CCB   179.77  30.0  3
 FGM  Var_09  CCJ  CCI  CCH  CCG   176.85  30.0  3
 FGM  Var_10  CCK  CCJ  CCI  CCH   179.53  30.0  3
 FGM  Var_11  CCL  CCK  CCJ  CCI  -178.28  30.0  3
 FGM  Var_12  CCM  CCL  CCK  CCJ   179.87  30.0  3
 FGM  Var_13  HBU  CBU  CBV  CBW   -59.75  30.0  3
 FGM  Var_14  HCM  CCM  CCL  CCK   -58.96  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 FGM  chir_01  CCE  CCD  OCF  CCG  negativ
 FGM  chir_02  CCG  CCE  CCH  CCQ  negativ

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
 FGM  plan-1  CCG  0.020
 FGM  plan-1  CCQ  0.020
 FGM  plan-1  OCR  0.020
 FGM  plan-1  OCS  0.020

