# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 11:28:58 2020
#   Inital geometry file: a 121 line input string
#   Ligand name: (2S)-2-methylheptadecan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCC[C@H](C)CO
#
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
 JAO  JAO  (2S)-2-methylheptadecan-1-ol  ligand  57  19  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JAO
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
 JAO  CAB  C  CH3   0  -0.661    8.0866   1.4701  -0.2343
 JAO  CAE  C  CH2   0  -0.124    8.9245  -0.9039  -0.1405
 JAO  CAF  C  CH3   0  -0.662  -11.2997  -0.3761  -0.0031
 JAO  CAG  C  CH2   0  -0.418  -10.0355   0.4556   0.1635
 JAO  CAH  C  CH2   0  -0.406   -8.7619  -0.3622  -0.0119
 JAO  CAI  C  CH2   0  -0.411   -7.4886   0.4583   0.1483
 JAO  CAJ  C  CH2   0  -0.411   -6.2178  -0.3619  -0.0339
 JAO  CAK  C  CH2   0  -0.411   -4.9427   0.4578   0.1176
 JAO  CAL  C  CH2   0  -0.411   -3.6739  -0.3636  -0.0722
 JAO  CAM  C  CH2   0  -0.411   -2.3966   0.4530   0.0781
 JAO  CAN  C  CH2   0  -0.411   -1.1306  -0.3712  -0.1187
 JAO  CAO  C  CH2   0  -0.411    0.1502   0.4389   0.0367
 JAO  CAP  C  CH2   0  -0.411    1.4113  -0.3897  -0.1725
 JAO  CAQ  C  CH2   0  -0.412    2.6983   0.4058   0.0073
 JAO  CAR  C  CH2   0  -0.411    3.9513  -0.4270  -0.2303
 JAO  CAS  C  CH2   0  -0.418    5.2479   0.3323   0.0257
 JAO  CAT  C  CH2   0  -0.410    6.4819  -0.4947  -0.3234
 JAO  CAU  C  CH1   0  -0.269    7.7982   0.0479   0.2344
 JAO  O3   O  OH1   0  -0.675   10.1266  -0.4955   0.4762
 JAO  H1   H  HCH3  0   0.230    9.0269   1.8433   0.1708
 JAO  H2   H  HCH3  0   0.209    8.1509   1.5159  -1.3247
 JAO  H3   H  HCH3  0   0.230    7.3023   2.1594   0.0796
 JAO  H4   H  HCH2  0   0.193    8.6503  -1.9221   0.1678
 JAO  H5   H  HCH3  0   0.215  -11.3456  -1.1784   0.7358
 JAO  H6   H  HCH3  0   0.225  -12.1990   0.2303   0.1116
 JAO  H7   H  HCH3  0   0.215  -11.3379  -0.8386  -0.9913
 JAO  H8   H  HCH2  0   0.209  -10.0403   1.2767  -0.5603
 JAO  H9   H  HCH2  0   0.209  -10.0314   0.9249   1.1525
 JAO  H10  H  HCH2  0   0.205   -8.7580  -1.1853   0.7118
 JAO  H11  H  HCH2  0   0.205   -8.7678  -0.8319  -1.0021
 JAO  H12  H  HCH2  0   0.205   -7.4948   1.2816  -0.5750
 JAO  H13  H  HCH2  0   0.206   -7.4801   0.9271   1.1389
 JAO  H14  H  HCH2  0   0.206   -6.2092  -1.1834   0.6914
 JAO  H15  H  HCH2  0   0.205   -6.2295  -0.8332  -1.0232
 JAO  H16  H  HCH2  0   0.206   -4.9530   1.2808  -0.6059
 JAO  H17  H  HCH2  0   0.206   -4.9279   0.9268   1.1080
 JAO  H18  H  HCH2  0   0.206   -3.6642  -1.1876   0.6502
 JAO  H19  H  HCH2  0   0.206   -2.4071   1.2789  -0.6421
 JAO  H20  H  HCH2  0   0.206   -1.1232  -1.1997   0.5986
 JAO  H21  H  HCH2  0   0.206   -1.1493  -0.8329  -1.1124
 JAO  H22  H  HCH2  0   0.206    0.1418   1.2728  -0.6741
 JAO  H23  H  HCH2  0   0.206    0.1734   0.8921   1.0341
 JAO  H24  H  HCH2  0   0.206    1.4096  -1.2331   0.5270
 JAO  H25  H  HCH2  0   0.206    1.3936  -0.8299  -1.1758
 JAO  H26  H  HCH2  0   0.206    2.6965   1.2619  -0.6765
 JAO  H27  H  HCH2  0   0.206    2.7247   0.8261   1.0189
 JAO  H28  H  HCH2  0   0.207    3.9261  -1.3119   0.4153
 JAO  H29  H  HCH2  0   0.207    3.9454  -0.8040  -1.2591
 JAO  H30  H  HCH2  0   0.213    5.2450   1.2601  -0.5540
 JAO  H31  H  HCH2  0   0.215    6.3401  -1.5148   0.0509
 JAO  H32  H  HCH1  0   0.214    7.7155   0.0524   1.3287
 JAO  H33  H  HCH2  0   0.206   -3.6897  -0.8316  -1.0630
 JAO  H34  H  HCH2  0   0.206   -2.3778   0.9178   1.0703
 JAO  H35  H  HCH2  0   0.208    5.2881   0.6311   1.0793
 JAO  H36  H  HCH2  0   0.209    6.5562  -0.5829  -1.4137
 JAO  H37  H  HCH2  0   0.181    9.0236  -0.9215  -1.2359
 JAO  H38  H  HOH1  0   0.452   10.8237  -1.0957   0.1982

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
 JAO  CAF  CAG  single  1.522  0.020  1.522
 JAO  CAG  CAH  single  1.524  0.020  1.524
 JAO  CAH  CAI  single  1.523  0.020  1.523
 JAO  CAI  CAJ  single  1.523  0.020  1.523
 JAO  CAK  CAJ  single  1.523  0.020  1.523
 JAO  CAK  CAL  single  1.523  0.020  1.523
 JAO  CAM  CAL  single  1.523  0.020  1.523
 JAO  CAM  CAN  single  1.523  0.020  1.523
 JAO  CAN  CAO  single  1.523  0.020  1.523
 JAO  CAO  CAP  single  1.523  0.020  1.523
 JAO  CAP  CAQ  single  1.524  0.020  1.524
 JAO  CAQ  CAR  single  1.523  0.020  1.523
 JAO  CAR  CAS  single  1.524  0.020  1.524
 JAO  CAS  CAT  single  1.526  0.020  1.526
 JAO  CAT  CAU  single  1.529  0.020  1.529
 JAO  CAB  CAU  single  1.525  0.020  1.525
 JAO  CAU  CAE  single  1.522  0.020  1.522
 JAO  O3   CAE  single  1.411  0.020  1.411
 JAO  CAB  H1   single  0.970  0.020  1.090
 JAO  CAB  H2   single  0.970  0.020  1.090
 JAO  CAB  H3   single  0.970  0.020  1.090
 JAO  CAE  H4   single  0.970  0.020  1.090
 JAO  CAF  H5   single  0.970  0.020  1.090
 JAO  CAF  H6   single  0.970  0.020  1.090
 JAO  CAF  H7   single  0.970  0.020  1.090
 JAO  CAG  H8   single  0.970  0.020  1.090
 JAO  CAG  H9   single  0.970  0.020  1.090
 JAO  CAH  H10  single  0.970  0.020  1.090
 JAO  CAH  H11  single  0.970  0.020  1.090
 JAO  CAI  H12  single  0.970  0.020  1.090
 JAO  CAI  H13  single  0.970  0.020  1.090
 JAO  CAJ  H14  single  0.970  0.020  1.090
 JAO  CAJ  H15  single  0.970  0.020  1.090
 JAO  CAK  H16  single  0.970  0.020  1.090
 JAO  CAK  H17  single  0.970  0.020  1.090
 JAO  CAL  H18  single  0.970  0.020  1.090
 JAO  CAM  H19  single  0.970  0.020  1.090
 JAO  CAN  H20  single  0.970  0.020  1.090
 JAO  CAN  H21  single  0.970  0.020  1.090
 JAO  CAO  H22  single  0.970  0.020  1.090
 JAO  CAO  H23  single  0.970  0.020  1.090
 JAO  CAP  H24  single  0.970  0.020  1.090
 JAO  CAP  H25  single  0.970  0.020  1.090
 JAO  CAQ  H26  single  0.970  0.020  1.090
 JAO  CAQ  H27  single  0.970  0.020  1.090
 JAO  CAR  H28  single  0.970  0.020  1.090
 JAO  CAR  H29  single  0.970  0.020  1.090
 JAO  CAS  H30  single  0.970  0.020  1.090
 JAO  CAT  H31  single  0.970  0.020  1.090
 JAO  CAU  H32  single  0.970  0.020  1.090
 JAO  CAL  H33  single  0.970  0.020  1.090
 JAO  CAM  H34  single  0.970  0.020  1.090
 JAO  CAS  H35  single  0.970  0.020  1.090
 JAO  CAT  H36  single  0.970  0.020  1.090
 JAO  CAE  H37  single  0.970  0.020  1.090
 JAO  O3   H38  single  0.850  0.020  0.980

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
 JAO  H3   CAB  H2   107.63  3.000
 JAO  H3   CAB  H1   107.29  3.000
 JAO  H2   CAB  H1   107.79  3.000
 JAO  H3   CAB  CAU  111.42  3.000
 JAO  H2   CAB  CAU  110.90  3.000
 JAO  H1   CAB  CAU  111.61  3.000
 JAO  H37  CAE  H4   106.69  3.000
 JAO  H37  CAE  O3   111.28  3.000
 JAO  H4   CAE  O3   110.99  3.000
 JAO  H37  CAE  CAU  108.78  3.000
 JAO  H4   CAE  CAU  109.02  3.000
 JAO  O3   CAE  CAU  109.99  3.000
 JAO  H7   CAF  H6   107.57  3.000
 JAO  H7   CAF  H5   107.45  3.000
 JAO  H6   CAF  H5   107.62  3.000
 JAO  H7   CAF  CAG  111.08  3.000
 JAO  H6   CAF  CAG  111.68  3.000
 JAO  H5   CAF  CAG  111.24  3.000
 JAO  H9   CAG  H8   106.01  3.000
 JAO  H9   CAG  CAH  109.33  3.000
 JAO  H8   CAG  CAH  109.28  3.000
 JAO  H9   CAG  CAF  109.64  3.000
 JAO  H8   CAG  CAF  109.50  3.000
 JAO  CAH  CAG  CAF  112.85  3.000
 JAO  H11  CAH  H10  105.94  3.000
 JAO  H11  CAH  CAI  109.29  3.000
 JAO  H10  CAH  CAI  109.40  3.000
 JAO  H11  CAH  CAG  109.24  3.000
 JAO  H10  CAH  CAG  109.27  3.000
 JAO  CAI  CAH  CAG  113.43  3.000
 JAO  H13  CAI  H12  105.98  3.000
 JAO  H13  CAI  CAJ  109.39  3.000
 JAO  H12  CAI  CAJ  109.29  3.000
 JAO  H13  CAI  CAH  109.38  3.000
 JAO  H12  CAI  CAH  109.30  3.000
 JAO  CAJ  CAI  CAH  113.25  3.000
 JAO  H15  CAJ  H14  105.97  3.000
 JAO  H15  CAJ  CAK  109.28  3.000
 JAO  H14  CAJ  CAK  109.33  3.000
 JAO  H15  CAJ  CAI  109.30  3.000
 JAO  H14  CAJ  CAI  109.33  3.000
 JAO  CAK  CAJ  CAI  113.37  3.000
 JAO  H17  CAK  H16  105.98  3.000
 JAO  H17  CAK  CAL  109.40  3.000
 JAO  H16  CAK  CAL  109.30  3.000
 JAO  H17  CAK  CAJ  109.36  3.000
 JAO  H16  CAK  CAJ  109.30  3.000
 JAO  CAL  CAK  CAJ  113.24  3.000
 JAO  H33  CAL  H18  105.96  3.000
 JAO  H33  CAL  CAM  109.28  3.000
 JAO  H18  CAL  CAM  109.31  3.000
 JAO  H33  CAL  CAK  109.32  3.000
 JAO  H18  CAL  CAK  109.31  3.000
 JAO  CAM  CAL  CAK  113.39  3.000
 JAO  H34  CAM  H19  105.99  3.000
 JAO  H34  CAM  CAN  109.40  3.000
 JAO  H19  CAM  CAN  109.32  3.000
 JAO  H34  CAM  CAL  109.33  3.000
 JAO  H19  CAM  CAL  109.34  3.000
 JAO  CAN  CAM  CAL  113.20  3.000
 JAO  H21  CAN  H20  105.97  3.000
 JAO  H21  CAN  CAO  109.32  3.000
 JAO  H20  CAN  CAO  109.24  3.000
 JAO  H21  CAN  CAM  109.32  3.000
 JAO  H20  CAN  CAM  109.28  3.000
 JAO  CAO  CAN  CAM  113.44  3.000
 JAO  H23  CAO  H22  106.01  3.000
 JAO  H23  CAO  CAP  109.41  3.000
 JAO  H22  CAO  CAP  109.34  3.000
 JAO  H23  CAO  CAN  109.30  3.000
 JAO  H22  CAO  CAN  109.40  3.000
 JAO  CAP  CAO  CAN  113.13  3.000
 JAO  H25  CAP  H24  105.98  3.000
 JAO  H25  CAP  CAQ  109.35  3.000
 JAO  H24  CAP  CAQ  109.14  3.000
 JAO  H25  CAP  CAO  109.32  3.000
 JAO  H24  CAP  CAO  109.25  3.000
 JAO  CAQ  CAP  CAO  113.52  3.000
 JAO  H27  CAQ  H26  106.05  3.000
 JAO  H27  CAQ  CAR  109.50  3.000
 JAO  H26  CAQ  CAR  109.34  3.000
 JAO  H27  CAQ  CAP  109.24  3.000
 JAO  H26  CAQ  CAP  109.45  3.000
 JAO  CAR  CAQ  CAP  113.02  3.000
 JAO  H29  CAR  H28  105.97  3.000
 JAO  H29  CAR  CAS  109.50  3.000
 JAO  H28  CAR  CAS  108.84  3.000
 JAO  H29  CAR  CAQ  109.28  3.000
 JAO  H28  CAR  CAQ  109.31  3.000
 JAO  CAS  CAR  CAQ  113.66  3.000
 JAO  H35  CAS  H30  106.16  3.000
 JAO  H35  CAS  CAT  109.76  3.000
 JAO  H30  CAS  CAT  109.91  3.000
 JAO  H35  CAS  CAR  109.18  3.000
 JAO  H30  CAS  CAR  109.34  3.000
 JAO  CAT  CAS  CAR  112.30  3.000
 JAO  H36  CAT  H31  105.88  3.000
 JAO  H36  CAT  CAU  109.45  3.000
 JAO  H31  CAT  CAU  108.49  3.000
 JAO  H36  CAT  CAS  109.02  3.000
 JAO  H31  CAT  CAS  108.77  3.000
 JAO  CAU  CAT  CAS  114.86  3.000
 JAO  H32  CAU  CAT  107.47  3.000
 JAO  H32  CAU  CAE  107.70  3.000
 JAO  CAT  CAU  CAE  108.99  3.000
 JAO  H32  CAU  CAB  108.48  3.000
 JAO  CAE  CAU  CAB  111.58  3.000
 JAO  CAT  CAU  CAB  112.44  3.000
 JAO  H38  O3   CAE  108.10  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
 JAO  Var_01  CAI  CAH  CAG  CAF   179.84  30.0  3
 JAO  Var_02  CAJ  CAI  CAH  CAG  -179.75  30.0  3
 JAO  Var_03  CAK  CAJ  CAI  CAH   179.66  30.0  3
 JAO  Var_04  CAL  CAK  CAJ  CAI  -179.70  30.0  1
 JAO  Var_05  CAM  CAL  CAK  CAJ   179.98  30.0  3
 JAO  Var_06  CAN  CAM  CAL  CAK  -179.74  30.0  1
 JAO  Var_07  CAO  CAN  CAM  CAL  -179.74  30.0  3
 JAO  Var_08  CAP  CAO  CAN  CAM  -179.54  30.0  3
 JAO  Var_09  CAQ  CAP  CAO  CAN  -178.89  30.0  3
 JAO  Var_10  CAR  CAQ  CAP  CAO  -178.91  30.0  3
 JAO  Var_11  CAS  CAR  CAQ  CAP  -176.59  30.0  3
 JAO  Var_12  CAT  CAS  CAR  CAQ  -175.62  30.0  3
 JAO  Var_13  CAU  CAT  CAS  CAR  -164.98  30.0  3
 JAO  Var_14  H5   CAF  CAG  CAH    60.57  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
 JAO  chir_01  CAU  CAT  CAB  CAE  positiv

