# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 21 06:51:14 2022
#   Inital geometry file: a 119 line input string
#   Ligand name: (2~{S})-2-[(4-hexoxyphenyl)carbonylamino]-3-methyl-butanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCOc1ccc(cc1)C(=O)N[C@@H](C(C)C)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
 QMH  QMH  '(2~{S})-2-[(4-hexoxyphenyl)carbonylamino]-3-methyl-butanoic acid'  ligand  49  23  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QMH
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
 QMH  CG2  C  CH3    0  -0.668  19.8393  21.5668  17.9091
 QMH  CB   C  CH1    0  -0.217  20.8863  20.4659  18.0515
 QMH  CG1  C  CH3    0  -0.647  21.5587  20.1969  16.7104
 QMH  CA   C  CH1    0  -0.214  20.3032  19.1869  18.6783
 QMH  C    C  C      0   0.423  19.7352  19.4898  20.0918
 QMH  O    O  O     -1  -0.594  18.5058  19.3545  20.2533
 QMH  OXT  O  OC     0  -0.594  20.5709  19.8652  20.9321
 QMH  N    N  NH1    0  -0.634  19.2684  18.5899  17.8634
 QMH  CAS  C  C      0   0.514  19.4200  17.5174  17.0747
 QMH  OAE  O  O      0  -0.500  20.5101  17.0455  16.7659
 QMH  CAU  C  CR6    0  -0.050  18.1553  16.9140  16.5526
 QMH  CAJ  C  CR16   0  -0.281  16.9381  16.9933  17.2208
 QMH  CAH  C  CR16   0  -0.369  15.7920  16.3959  16.7147
 QMH  CAI  C  CR16   0  -0.258  18.2000  16.1981  15.3545
 QMH  CAG  C  CR16   0  -0.336  17.0681  15.6096  14.8307
 QMH  CAT  C  CR6    0   0.390  15.8474  15.7025  15.5067
 QMH  OAQ  O  O2     0  -0.468  14.7989  15.0969  14.9299
 QMH  CAO  C  CH2    0  -0.172  13.5301  15.1560  15.5674
 QMH  CAN  C  CH2    0  -0.454  12.5315  14.3848  14.7311
 QMH  CAM  C  CH2    0  -0.423  11.1486  14.4005  15.3734
 QMH  CAL  C  CH2    0  -0.405  10.1140  13.6176  14.5754
 QMH  CAK  C  CH2    0  -0.417   8.7327  13.6292  15.2190
 QMH  CAA  C  CH3    0  -0.659   7.7019  12.8412  14.4232
 QMH  H1   H  HCH3   0   0.227  19.4234  21.8709  18.8705
 QMH  H2   H  HCH3   0   0.224  20.2766  22.4551  17.4504
 QMH  H3   H  HCH3   0   0.213  19.0112  21.2469  17.2730
 QMH  H4   H  HCH1   0   0.216  21.6558  20.8138  18.7465
 QMH  H5   H  HCH3   0   0.220  22.0593  21.0971  16.3490
 QMH  H6   H  HCH3   0   0.219  22.3053  19.4062  16.7868
 QMH  H7   H  HCH3   0   0.212  20.8327  19.9002  15.9516
 QMH  H8   H  HCH1   0   0.237  21.1151  18.4614  18.7823
 QMH  H10  H  HNH1   0   0.390  18.3376  18.8674  18.1352
 QMH  H11  H  HCR6   0   0.251  16.8595  17.4989  18.1760
 QMH  H12  H  HCR6   0   0.282  14.8735  16.4757  17.2791
 QMH  H13  H  HCR6   0   0.255  19.1361  16.1083  14.8194
 QMH  H14  H  HCR6   0   0.261  17.1162  15.0684  13.8940
 QMH  H15  H  HCH2   0   0.222  13.5912  14.7239  16.5729
 QMH  H16  H  HCH2   0   0.222  13.2081  16.1985  15.6751
 QMH  H17  H  HCH2   0   0.228  12.4774  14.8194  13.7288
 QMH  H18  H  HCH2   0   0.228  12.8713  13.3515  14.6152
 QMH  H19  H  HCH2   0   0.215  11.2118  13.9871  16.3855
 QMH  H20  H  HCH2   0   0.216  10.8104  15.4358  15.4876
 QMH  H21  H  HCH2   0   0.209  10.0464  14.0296  13.5628
 QMH  H22  H  HCH2   0   0.209  10.4515  12.5820  14.4599
 QMH  H23  H  HCH2   0   0.210   8.8038  13.2208  16.2318
 QMH  H24  H  HCH2   0   0.210   8.3959  14.6641  15.3328
 QMH  H25  H  HCH3   0   0.225   6.7228  12.8627  14.9029
 QMH  H26  H  HCH3   0   0.215   7.5849  13.2470  13.4166
 QMH  H27  H  HCH3   0   0.215   7.9973  11.7951  14.3230

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
 QMH  OAQ  CAO  single    1.421  0.020  1.421
 QMH  OAQ  CAT  single    1.341  0.020  1.341
 QMH  CAN  CAO  single    1.514  0.020  1.514
 QMH  CAN  CAM  single    1.525  0.020  1.525
 QMH  CAG  CAT  aromatic  1.398  0.020  1.398
 QMH  CAG  CAI  aromatic  1.379  0.020  1.379
 QMH  CAT  CAH  aromatic  1.394  0.020  1.394
 QMH  CAM  CAL  single    1.523  0.020  1.523
 QMH  CAI  CAU  aromatic  1.396  0.020  1.396
 QMH  CAH  CAJ  aromatic  1.388  0.020  1.388
 QMH  CAL  CAK  single    1.524  0.020  1.524
 QMH  CAK  CAA  single    1.522  0.020  1.522
 QMH  CAU  CAJ  aromatic  1.391  0.020  1.391
 QMH  CAU  CAS  single    1.495  0.020  1.495
 QMH  CAS  OAE  double    1.227  0.020  1.227
 QMH  CAS  N    single    1.340  0.020  1.340
 QMH  CG1  CB   single    1.524  0.020  1.524
 QMH  N    CA   single    1.446  0.020  1.446
 QMH  CB   CA   single    1.539  0.020  1.539
 QMH  CB   CG2  single    1.526  0.020  1.526
 QMH  CA   C    single    1.553  0.020  1.553
 QMH  C    O    deloc     1.247  0.020  1.247
 QMH  C    OXT  deloc     1.243  0.020  1.243
 QMH  CG2  H1   single    0.970  0.020  1.090
 QMH  CG2  H2   single    0.970  0.020  1.090
 QMH  CG2  H3   single    0.970  0.020  1.090
 QMH  CB   H4   single    0.970  0.020  1.090
 QMH  CG1  H5   single    0.970  0.020  1.090
 QMH  CG1  H6   single    0.970  0.020  1.090
 QMH  CG1  H7   single    0.970  0.020  1.090
 QMH  CA   H8   single    0.970  0.020  1.090
 QMH  N    H10  single    0.860  0.020  1.020
 QMH  CAJ  H11  single    0.930  0.020  1.080
 QMH  CAH  H12  single    0.930  0.020  1.080
 QMH  CAI  H13  single    0.930  0.020  1.080
 QMH  CAG  H14  single    0.930  0.020  1.080
 QMH  CAO  H15  single    0.970  0.020  1.090
 QMH  CAO  H16  single    0.970  0.020  1.090
 QMH  CAN  H17  single    0.970  0.020  1.090
 QMH  CAN  H18  single    0.970  0.020  1.090
 QMH  CAM  H19  single    0.970  0.020  1.090
 QMH  CAM  H20  single    0.970  0.020  1.090
 QMH  CAL  H21  single    0.970  0.020  1.090
 QMH  CAL  H22  single    0.970  0.020  1.090
 QMH  CAK  H23  single    0.970  0.020  1.090
 QMH  CAK  H24  single    0.970  0.020  1.090
 QMH  CAA  H25  single    0.970  0.020  1.090
 QMH  CAA  H26  single    0.970  0.020  1.090
 QMH  CAA  H27  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
 QMH  H3   CG2  H2   107.31  3.000
 QMH  H3   CG2  H1   107.82  3.000
 QMH  H2   CG2  H1   107.24  3.000
 QMH  H3   CG2  CB   111.30  3.000
 QMH  H2   CG2  CB   110.58  3.000
 QMH  H1   CG2  CB   112.37  3.000
 QMH  H4   CB   CA   105.79  3.000
 QMH  H4   CB   CG1  107.75  3.000
 QMH  CA   CB   CG1  112.26  3.000
 QMH  H4   CB   CG2  108.21  3.000
 QMH  CA   CB   CG2  112.19  3.000
 QMH  CG1  CB   CG2  110.36  3.000
 QMH  H7   CG1  H6   107.89  3.000
 QMH  H7   CG1  H5   107.40  3.000
 QMH  H6   CG1  H5   107.89  3.000
 QMH  H7   CG1  CB   111.49  3.000
 QMH  H6   CG1  CB   111.62  3.000
 QMH  H5   CG1  CB   110.37  3.000
 QMH  H8   CA   N    108.12  3.000
 QMH  H8   CA   C    108.32  3.000
 QMH  N    CA   C    109.37  3.000
 QMH  H8   CA   CB   107.98  3.000
 QMH  C    CA   CB   110.31  3.000
 QMH  N    CA   CB   112.62  3.000
 QMH  OXT  C    O    127.43  3.000
 QMH  OXT  C    CA   115.35  3.000
 QMH  O    C    CA   117.20  3.000
 QMH  H10  N    CAS  118.90  3.000
 QMH  H10  N    CA   113.26  3.000
 QMH  CAS  N    CA   125.53  3.000
 QMH  CAU  CAS  OAE  120.54  3.000
 QMH  OAE  CAS  N    123.80  3.000
 QMH  CAU  CAS  N    115.65  3.000
 QMH  CAI  CAU  CAJ  118.00  3.000
 QMH  CAJ  CAU  CAS  123.33  3.000
 QMH  CAI  CAU  CAS  118.64  3.000
 QMH  H11  CAJ  CAH  117.54  3.000
 QMH  H11  CAJ  CAU  120.90  3.000
 QMH  CAH  CAJ  CAU  121.53  3.000
 QMH  H12  CAH  CAT  121.54  3.000
 QMH  H12  CAH  CAJ  118.64  3.000
 QMH  CAT  CAH  CAJ  119.82  3.000
 QMH  H13  CAI  CAG  119.14  3.000
 QMH  H13  CAI  CAU  119.64  3.000
 QMH  CAG  CAI  CAU  121.22  3.000
 QMH  H14  CAG  CAT  119.35  3.000
 QMH  H14  CAG  CAI  120.35  3.000
 QMH  CAT  CAG  CAI  120.29  3.000
 QMH  OAQ  CAT  CAG  116.39  3.000
 QMH  CAG  CAT  CAH  119.12  3.000
 QMH  OAQ  CAT  CAH  124.48  3.000
 QMH  CAO  OAQ  CAT  119.10  3.000
 QMH  H16  CAO  H15  107.53  3.000
 QMH  H16  CAO  CAN  110.18  3.000
 QMH  H15  CAO  CAN  110.05  3.000
 QMH  H16  CAO  OAQ  110.23  3.000
 QMH  H15  CAO  OAQ  110.20  3.000
 QMH  CAN  CAO  OAQ  108.66  3.000
 QMH  H18  CAN  H17  107.07  3.000
 QMH  H18  CAN  CAM  109.64  3.000
 QMH  H17  CAN  CAM  109.70  3.000
 QMH  H18  CAN  CAO  109.56  3.000
 QMH  H17  CAN  CAO  109.66  3.000
 QMH  CAM  CAN  CAO  111.12  3.000
 QMH  H20  CAM  H19  106.16  3.000
 QMH  H20  CAM  CAL  109.31  3.000
 QMH  H19  CAM  CAL  109.23  3.000
 QMH  H20  CAM  CAN  109.50  3.000
 QMH  H19  CAM  CAN  109.46  3.000
 QMH  CAL  CAM  CAN  112.96  3.000
 QMH  H22  CAL  H21  106.09  3.000
 QMH  H22  CAL  CAK  109.32  3.000
 QMH  H21  CAL  CAK  109.37  3.000
 QMH  H22  CAL  CAM  109.39  3.000
 QMH  H21  CAL  CAM  109.45  3.000
 QMH  CAK  CAL  CAM  112.98  3.000
 QMH  H24  CAK  H23  106.07  3.000
 QMH  H24  CAK  CAA  109.60  3.000
 QMH  H23  CAK  CAA  109.55  3.000
 QMH  H24  CAK  CAL  109.27  3.000
 QMH  H23  CAK  CAL  109.22  3.000
 QMH  CAA  CAK  CAL  112.90  3.000
 QMH  H27  CAA  H26  107.50  3.000
 QMH  H27  CAA  H25  107.60  3.000
 QMH  H26  CAA  H25  107.58  3.000
 QMH  H27  CAA  CAK  111.15  3.000
 QMH  H26  CAA  CAK  111.24  3.000
 QMH  H25  CAA  CAK  111.58  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
 QMH  CONST_01  CAT  CAG  CAI  CAU     0.00   0.0  0
 QMH  CONST_02  CAT  CAH  CAJ  CAU     0.00   0.0  0
 QMH  CONST_03  CAG  CAT  CAH  CAJ     0.00   0.0  0
 QMH  CONST_04  CAG  CAI  CAU  CAJ     0.00   0.0  0
 QMH  CONST_05  CAI  CAG  CAT  CAH     0.00   0.0  0
 QMH  CONST_06  CAI  CAU  CAJ  CAH     0.00   0.0  0
 QMH  CONST_07  CAG  CAI  CAU  CAS   180.00   0.0  0
 QMH  CONST_08  CAH  CAJ  CAU  CAS   180.00   0.0  0
 QMH  CONST_09  OAQ  CAT  CAH  CAJ   180.00   0.0  0
 QMH  CONST_10  OAQ  CAT  CAG  CAI   180.00   0.0  0
 QMH  CONST_11  H14  CAG  CAI  CAU   180.00   0.0  0
 QMH  CONST_12  H12  CAH  CAJ  CAU   180.00   0.0  0
 QMH  CONST_13  H13  CAI  CAU  CAJ   180.00   0.0  0
 QMH  CONST_14  H11  CAJ  CAU  CAI   180.00   0.0  0
 QMH  CONST_15  CAU  CAS  N    CA    180.00   0.0  0
 QMH  CONST_16  H10  N    CAS  CAU     0.00   0.0  0
 QMH  CONST_17  OAE  CAS  N    CA      0.00   0.0  0
 QMH  Var_01    CAI  CAU  CAS  N     154.08  30.0  3
 QMH  Var_02    CAN  CAO  OAQ  CAT  -179.19  30.0  3
 QMH  Var_03    CAM  CAN  CAO  OAQ   179.44  30.0  2
 QMH  Var_04    CAL  CAM  CAN  CAO  -179.14  30.0  3
 QMH  Var_05    CAK  CAL  CAM  CAN   179.82  30.0  3
 QMH  Var_06    CAA  CAK  CAL  CAM  -179.74  30.0  3
 QMH  Var_07    H5   CG1  CB   CG2    60.54  30.0  3
 QMH  Var_08    H1   CG2  CB   CG1  -173.03  30.0  3
 QMH  Var_09    H25  CAA  CAK  CAL   179.94  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
 QMH  chir_01  CA  N  CB  C  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
 QMH  plan-1  CAS  0.020
 QMH  plan-1  CAU  0.020
 QMH  plan-1  CAJ  0.020
 QMH  plan-1  CAH  0.020
 QMH  plan-1  CAI  0.020
 QMH  plan-1  CAG  0.020
 QMH  plan-1  CAT  0.020
 QMH  plan-1  OAQ  0.020
 QMH  plan-1  H11  0.020
 QMH  plan-1  H12  0.020
 QMH  plan-1  H13  0.020
 QMH  plan-1  H14  0.020
 QMH  plan-2  CA   0.020
 QMH  plan-2  N    0.020
 QMH  plan-2  CAS  0.020
 QMH  plan-2  OAE  0.020
 QMH  plan-2  CAU  0.020
 QMH  plan-2  H10  0.020
 QMH  plan-3  CA   0.020
 QMH  plan-3  C    0.020
 QMH  plan-3  O    0.020
 QMH  plan-3  OXT  0.020

