# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 13:26:08 2021
#   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  50  23  .  2022-03-23  2022-11-17
;
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  -0.664  19.2668  21.1966  18.8087
 QMH  CB   C  CH1   0  -0.297  20.4295  20.6797  17.9655
 QMH  CG1  C  CH3   0  -0.649  20.2931  21.1158  16.5093
 QMH  CA   C  CH1   0  -0.157  20.6174  19.1521  18.0586
 QMH  C    C  C     0   0.541  20.8738  18.7196  19.4947
 QMH  O    O  O     0  -0.430  20.0851  18.1335  20.1880
 QMH  OXT  O  OH1   0  -0.591  22.0801  19.0946  19.8979
 QMH  N    N  NH1   0  -0.660  19.4836  18.4509  17.5258
 QMH  CAS  C  C     0   0.544  19.5313  17.1316  17.2587
 QMH  OAE  O  O     0  -0.491  20.5621  16.4843  17.3886
 QMH  CAU  C  CR6   0  -0.059  18.2707  16.5101  16.7741
 QMH  CAJ  C  CR16  0  -0.276  17.0119  16.9770  17.1347
 QMH  CAH  C  CR16  0  -0.371  15.8547  16.3624  16.6787
 QMH  CAI  C  CR16  0  -0.253  18.3491  15.3844  15.9513
 QMH  CAG  C  CR16  0  -0.337  17.2091  14.7737  15.4745
 QMH  CAT  C  CR6   0   0.395  15.9462  15.2599  15.8303
 QMH  OAQ  O  O2    0  -0.469  14.8933  14.6095  15.3173
 QMH  CAO  C  CH2   0  -0.175  13.5804  15.0342  15.6619
 QMH  CAN  C  CH2   0  -0.456  12.5857  14.1645  14.9240
 QMH  CAM  C  CH2   0  -0.425  11.1520  14.5411  15.2816
 QMH  CAL  C  CH2   0  -0.407  10.1187  13.7204  14.5204
 QMH  CAK  C  CH2   0  -0.419   8.6839  14.0846  14.8827
 QMH  CAA  C  CH3   0  -0.664   7.6557  13.2711  14.1092
 QMH  H1   H  HCH3  0   0.241  19.3744  20.9535  19.8663
 QMH  H2   H  HCH3  0   0.247  19.2104  22.2824  18.7305
 QMH  H3   H  HCH3  0   0.220  18.3031  20.8057  18.4749
 QMH  H4   H  HCH1  0   0.264  21.3509  21.1197  18.3548
 QMH  H5   H  HCH3  0   0.242  20.3140  22.2038  16.4414
 QMH  H6   H  HCH3  0   0.236  21.1096  20.7281  15.8987
 QMH  H7   H  HCH3  0   0.222  19.3537  20.7841  16.0624
 QMH  H8   H  HCH1  0   0.294  21.5075  18.8957  17.4753
 QMH  H9   H  HOH1  0   0.484  22.2186  18.8433  20.8236
 QMH  H10  H  HNH1  0   0.402  18.6363  18.9640  17.3497
 QMH  H11  H  HCR6  0   0.257  16.9028  17.8172  17.8095
 QMH  H12  H  HCR6  0   0.287  14.8993  16.7536  16.9986
 QMH  H13  H  HCR6  0   0.261  19.3165  14.9888  15.6715
 QMH  H14  H  HCR6  0   0.267  17.2821  13.9122  14.8228
 QMH  H15  H  HCH2  0   0.224  13.4323  14.9516  16.7448
 QMH  H16  H  HCH2  0   0.225  13.4380  16.0855  15.3871
 QMH  H17  H  HCH2  0   0.230  12.7355  14.2716  13.8457
 QMH  H18  H  HCH2  0   0.231  12.7606  13.1137  15.1715
 QMH  H19  H  HCH2  0   0.217  10.9994  14.4109  16.3581
 QMH  H20  H  HCH2  0   0.216  10.9909  15.6046  15.0757
 QMH  H21  H  HCH2  0   0.210  10.2665  13.8584  13.4438
 QMH  H22  H  HCH2  0   0.210  10.2813  12.6550  14.7163
 QMH  H23  H  HCH2  0   0.211   8.5359  13.9394  15.9571
 QMH  H24  H  HCH2  0   0.211   8.5247  15.1509  14.6955
 QMH  H25  H  HCH3  0   0.227   6.6368  13.5425  14.3870
 QMH  H26  H  HCH3  0   0.216   7.7570  13.4277  13.0335
 QMH  H27  H  HCH3  0   0.216   7.7747  12.2023  14.2973

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    1.422  0.020  1.422
 QMH  OAQ  CAT  single    1.340  0.020  1.340
 QMH  CAN  CAO  single    1.513  0.020  1.513
 QMH  CAN  CAM  single    1.525  0.020  1.525
 QMH  CAG  CAT  aromatic  1.399  0.020  1.399
 QMH  CAG  CAI  aromatic  1.378  0.020  1.378
 QMH  CAT  CAH  aromatic  1.394  0.020  1.394
 QMH  CAM  CAL  single    1.523  0.020  1.523
 QMH  CAI  CAU  aromatic  1.397  0.020  1.397
 QMH  CAH  CAJ  aromatic  1.387  0.020  1.387
 QMH  CAL  CAK  single    1.524  0.020  1.524
 QMH  CAK  CAA  single    1.522  0.020  1.522
 QMH  CAU  CAJ  aromatic  1.390  0.020  1.390
 QMH  CAU  CAS  single    1.487  0.020  1.487
 QMH  CAS  OAE  double    1.224  0.020  1.224
 QMH  CAS  N    single    1.347  0.020  1.347
 QMH  CG1  CB   single    1.526  0.020  1.526
 QMH  N    CA   single    1.436  0.020  1.436
 QMH  CB   CA   single    1.542  0.020  1.542
 QMH  CB   CG2  single    1.527  0.020  1.527
 QMH  CA   C    single    1.522  0.020  1.522
 QMH  C    O    double    1.203  0.020  1.203
 QMH  C    OXT  single    1.326  0.020  1.326
 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  OXT  H9   single    0.850  0.020  0.980
 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   106.79  3.000
 QMH  H3   CG2  H1   107.68  3.000
 QMH  H2   CG2  H1   107.26  3.000
 QMH  H3   CG2  CB   112.46  3.000
 QMH  H2   CG2  CB   109.70  3.000
 QMH  H1   CG2  CB   112.64  3.000
 QMH  H4   CB   CA   105.95  3.000
 QMH  H4   CB   CG1  107.47  3.000
 QMH  CA   CB   CG1  110.58  3.000
 QMH  H4   CB   CG2  108.00  3.000
 QMH  CA   CB   CG2  113.27  3.000
 QMH  CG1  CB   CG2  111.23  3.000
 QMH  H7   CG1  H6   107.87  3.000
 QMH  H7   CG1  H5   107.10  3.000
 QMH  H6   CG1  H5   107.79  3.000
 QMH  H7   CG1  CB   112.37  3.000
 QMH  H6   CG1  CB   111.45  3.000
 QMH  H5   CG1  CB   110.05  3.000
 QMH  H8   CA   N    109.27  3.000
 QMH  H8   CA   C    107.42  3.000
 QMH  N    CA   C    110.15  3.000
 QMH  H8   CA   CB   107.40  3.000
 QMH  C    CA   CB   111.05  3.000
 QMH  N    CA   CB   111.42  3.000
 QMH  OXT  C    O    124.00  3.000
 QMH  OXT  C    CA   111.09  3.000
 QMH  O    C    CA   124.90  3.000
 QMH  H9   OXT  C    110.31  3.000
 QMH  H10  N    CAS  119.65  3.000
 QMH  H10  N    CA   118.75  3.000
 QMH  CAS  N    CA   121.60  3.000
 QMH  CAU  CAS  OAE  121.84  3.000
 QMH  OAE  CAS  N    121.78  3.000
 QMH  CAU  CAS  N    116.36  3.000
 QMH  CAI  CAU  CAJ  118.32  3.000
 QMH  CAJ  CAU  CAS  122.88  3.000
 QMH  CAI  CAU  CAS  118.78  3.000
 QMH  H11  CAJ  CAH  117.67  3.000
 QMH  H11  CAJ  CAU  120.89  3.000
 QMH  CAH  CAJ  CAU  121.42  3.000
 QMH  H12  CAH  CAT  121.63  3.000
 QMH  H12  CAH  CAJ  118.67  3.000
 QMH  CAT  CAH  CAJ  119.71  3.000
 QMH  H13  CAI  CAG  119.22  3.000
 QMH  H13  CAI  CAU  119.82  3.000
 QMH  CAG  CAI  CAU  120.96  3.000
 QMH  H14  CAG  CAT  119.37  3.000
 QMH  H14  CAG  CAI  120.33  3.000
 QMH  CAT  CAG  CAI  120.31  3.000
 QMH  OAQ  CAT  CAG  116.31  3.000
 QMH  CAG  CAT  CAH  119.26  3.000
 QMH  OAQ  CAT  CAH  124.43  3.000
 QMH  CAO  OAQ  CAT  119.19  3.000
 QMH  H16  CAO  H15  107.61  3.000
 QMH  H16  CAO  CAN  110.10  3.000
 QMH  H15  CAO  CAN  110.46  3.000
 QMH  H16  CAO  OAQ  110.23  3.000
 QMH  H15  CAO  OAQ  109.97  3.000
 QMH  CAN  CAO  OAQ  108.48  3.000
 QMH  H18  CAN  H17  107.18  3.000
 QMH  H18  CAN  CAM  109.55  3.000
 QMH  H17  CAN  CAM  109.62  3.000
 QMH  H18  CAN  CAO  109.67  3.000
 QMH  H17  CAN  CAO  109.53  3.000
 QMH  CAM  CAN  CAO  111.21  3.000
 QMH  H20  CAM  H19  106.24  3.000
 QMH  H20  CAM  CAL  109.24  3.000
 QMH  H19  CAM  CAL  109.43  3.000
 QMH  H20  CAM  CAN  109.52  3.000
 QMH  H19  CAM  CAN  109.40  3.000
 QMH  CAL  CAM  CAN  112.80  3.000
 QMH  H22  CAL  H21  106.16  3.000
 QMH  H22  CAL  CAK  109.25  3.000
 QMH  H21  CAL  CAK  109.30  3.000
 QMH  H22  CAL  CAM  109.51  3.000
 QMH  H21  CAL  CAM  109.37  3.000
 QMH  CAK  CAL  CAM  113.02  3.000
 QMH  H24  CAK  H23  106.11  3.000
 QMH  H24  CAK  CAA  109.61  3.000
 QMH  H23  CAK  CAA  109.68  3.000
 QMH  H24  CAK  CAL  109.21  3.000
 QMH  H23  CAK  CAL  109.21  3.000
 QMH  CAA  CAK  CAL  112.80  3.000
 QMH  H27  CAA  H26  107.47  3.000
 QMH  H27  CAA  H25  107.56  3.000
 QMH  H26  CAA  H25  107.58  3.000
 QMH  H27  CAA  CAK  111.22  3.000
 QMH  H26  CAA  CAK  111.18  3.000
 QMH  H25  CAA  CAK  111.63  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  CONST_18  H9   OXT  C    CA    180.00   0.0  0
 QMH  Var_01    CAI  CAU  CAS  N     152.18  30.0  3
 QMH  Var_02    CAN  CAO  OAQ  CAT   178.44  30.0  3
 QMH  Var_03    CAM  CAN  CAO  OAQ   178.32  30.0  2
 QMH  Var_04    CAL  CAM  CAN  CAO   177.95  30.0  3
 QMH  Var_05    CAK  CAL  CAM  CAN   179.51  30.0  3
 QMH  Var_06    CAA  CAK  CAL  CAM   179.43  30.0  3
 QMH  Var_07    H5   CG1  CB   CG2    61.85  30.0  3
 QMH  Var_08    H1   CG2  CB   CG1  -176.25  30.0  3
 QMH  Var_09    H25  CAA  CAK  CAL   179.66  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
 QMH  plan-3  H9   0.020

