# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 13:07:57 2022
#   Inital geometry file: a 103 line input string
#   Ligand name: 4-(decanoylamino)butanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCC(=O)NCCCC(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
 XNG  XNG  '4-(decanoylamino)butanoic acid'  ligand  44  18  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_XNG
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
 XNG  C1   C  CH2    0  -0.261  12.4006  35.4312  26.8591
 XNG  C10  C  CH2    0  -0.443   9.5742  35.3616  23.5158
 XNG  C11  C  CH2    0  -0.423   9.3791  36.8733  23.5886
 XNG  C12  C  CH2    0  -0.421   9.9197  37.6331  22.3822
 XNG  C13  C  CH2    0  -0.416   9.5138  39.1028  22.3870
 XNG  C14  C  CH2    0  -0.423  10.1142  39.9233  21.2489
 XNG  C15  C  CH2    0  -0.420   9.6804  39.4641  19.8600
 XNG  C16  C  CH2    0  -0.423  10.0898  40.4144  18.7381
 XNG  C17  C  CH3    0  -0.664  11.5967  40.5711  18.5778
 XNG  C2   C  CH2    0  -0.469  11.8172  34.8109  28.1225
 XNG  C3   C  CH2    0  -0.585  11.8061  33.2816  28.1573
 XNG  C4   C  C      0   0.438  10.6233  32.5542  27.4856
 XNG  C8   C  C      0   0.503  11.9482  35.4388  24.4559
 XNG  C9   C  CH2    0  -0.564  11.0291  34.9088  23.3701
 XNG  N7   N  NH1    0  -0.654  11.6222  35.0689  25.6971
 XNG  O18  O  O      0  -0.517  12.9166  36.1534  24.2029
 XNG  O5   O  O      0  -0.602   9.8972  33.2072  26.6911
 XNG  O6   O  OC    -1  -0.593  10.4791  31.3563  27.7759
 XNG  H1   H  HCH2   0   0.212  13.4387  35.0992  26.7424
 XNG  H2   H  HCH2   0   0.223  12.4342  36.5192  26.9714
 XNG  H3   H  HCH2   0   0.228   9.1314  34.8975  24.4001
 XNG  H4   H  HCH2   0   0.227   9.0129  34.9700  22.6627
 XNG  H5   H  HCH2   0   0.212   9.8387  37.2644  24.5025
 XNG  H6   H  HCH2   0   0.220   8.3076  37.0745  23.6867
 XNG  H7   H  HCH2   0   0.213   9.5633  37.1494  21.4669
 XNG  H8   H  HCH2   0   0.209  11.0119  37.5639  22.3575
 XNG  H9   H  HCH2   0   0.214   9.8107  39.5501  23.3414
 XNG  H10  H  HCH2   0   0.205   8.4212  39.1746  22.3467
 XNG  H11  H  HCH2   0   0.211  11.2055  39.8973  21.3286
 XNG  H12  H  HCH2   0   0.212   9.8264  40.9721  21.3789
 XNG  H13  H  HCH2   0   0.212   8.5907  39.3532  19.8492
 XNG  H14  H  HCH2   0   0.211  10.0872  38.4698  19.6506
 XNG  H15  H  HCH2   0   0.208   9.6373  41.3957  18.9137
 XNG  H16  H  HCH2   0   0.217   9.6669  40.0518  17.7972
 XNG  H17  H  HCH3   0   0.225  11.8385  41.1990  17.7195
 XNG  H18  H  HCH3   0   0.220  12.0554  41.0300  19.4544
 XNG  H19  H  HCH3   0   0.213  12.0781  39.6030  18.4241
 XNG  H20  H  HCH2   0   0.231  12.4263  35.1742  28.9535
 XNG  H21  H  HCH2   0   0.223  10.8111  35.2027  28.2954
 XNG  H22  H  HCH2   0   0.232  11.8433  32.9463  29.1969
 XNG  H23  H  HCH2   0   0.231  12.7319  32.9028  27.7068
 XNG  H24  H  HCH2   0   0.256  11.0606  33.8151  23.3838
 XNG  H25  H  HCH2   0   0.245  11.4312  35.2205  22.4056
 XNG  H26  H  HNH1   0   0.427  10.8558  34.4064  25.8811

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
 XNG  C17  C16  single  1.523  0.020  1.523
 XNG  C16  C15  single  1.526  0.020  1.526
 XNG  C15  C14  single  1.526  0.020  1.526
 XNG  C14  C13  single  1.526  0.020  1.526
 XNG  C12  C13  single  1.525  0.020  1.525
 XNG  C12  C11  single  1.525  0.020  1.525
 XNG  C10  C11  single  1.526  0.020  1.526
 XNG  C10  C9   single  1.531  0.020  1.531
 XNG  C9   C8   single  1.518  0.020  1.518
 XNG  O18  C8   double  1.230  0.020  1.230
 XNG  C8   N7   single  1.336  0.020  1.336
 XNG  N7   C1   single  1.445  0.020  1.445
 XNG  C1   C2   single  1.524  0.020  1.524
 XNG  O5   C4   deloc   1.259  0.020  1.259
 XNG  O6   C4   deloc   1.241  0.020  1.241
 XNG  C4   C3   single  1.542  0.020  1.542
 XNG  C2   C3   single  1.530  0.020  1.530
 XNG  C1   H1   single  0.970  0.020  1.090
 XNG  C1   H2   single  0.970  0.020  1.090
 XNG  C10  H3   single  0.970  0.020  1.090
 XNG  C10  H4   single  0.970  0.020  1.090
 XNG  C11  H5   single  0.970  0.020  1.090
 XNG  C11  H6   single  0.970  0.020  1.090
 XNG  C12  H7   single  0.970  0.020  1.090
 XNG  C12  H8   single  0.970  0.020  1.090
 XNG  C13  H9   single  0.970  0.020  1.090
 XNG  C13  H10  single  0.970  0.020  1.090
 XNG  C14  H11  single  0.970  0.020  1.090
 XNG  C14  H12  single  0.970  0.020  1.090
 XNG  C15  H13  single  0.970  0.020  1.090
 XNG  C15  H14  single  0.970  0.020  1.090
 XNG  C16  H15  single  0.970  0.020  1.090
 XNG  C16  H16  single  0.970  0.020  1.090
 XNG  C17  H17  single  0.970  0.020  1.090
 XNG  C17  H18  single  0.970  0.020  1.090
 XNG  C17  H19  single  0.970  0.020  1.090
 XNG  C2   H20  single  0.970  0.020  1.090
 XNG  C2   H21  single  0.970  0.020  1.090
 XNG  C3   H22  single  0.970  0.020  1.090
 XNG  C3   H23  single  0.970  0.020  1.090
 XNG  C9   H24  single  0.970  0.020  1.090
 XNG  C9   H25  single  0.970  0.020  1.090
 XNG  N7   H26  single  0.860  0.020  1.020

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
 XNG  H2   C1   H1   106.45  3.000
 XNG  H2   C1   N7   110.39  3.000
 XNG  H1   C1   N7   110.41  3.000
 XNG  H2   C1   C2   109.35  3.000
 XNG  H1   C1   C2   109.12  3.000
 XNG  N7   C1   C2   111.01  3.000
 XNG  H4   C10  H3   105.74  3.000
 XNG  H4   C10  C9   107.93  3.000
 XNG  H3   C10  C9   109.67  3.000
 XNG  H4   C10  C11  109.04  3.000
 XNG  H3   C10  C11  109.29  3.000
 XNG  C9   C10  C11  114.78  3.000
 XNG  H6   C11  H5   105.68  3.000
 XNG  H6   C11  C12  109.05  3.000
 XNG  H5   C11  C12  109.48  3.000
 XNG  H6   C11  C10  108.15  3.000
 XNG  H5   C11  C10  109.87  3.000
 XNG  C12  C11  C10  114.24  3.000
 XNG  H8   C12  H7   106.14  3.000
 XNG  H8   C12  C13  109.06  3.000
 XNG  H7   C12  C13  109.98  3.000
 XNG  H8   C12  C11  109.89  3.000
 XNG  H7   C12  C11  109.02  3.000
 XNG  C13  C12  C11  112.55  3.000
 XNG  H10  C13  H9   106.00  3.000
 XNG  H10  C13  C14  109.25  3.000
 XNG  H9   C13  C14  108.89  3.000
 XNG  H10  C13  C12  109.17  3.000
 XNG  H9   C13  C12  108.92  3.000
 XNG  C14  C13  C12  114.28  3.000
 XNG  H12  C14  H11  106.02  3.000
 XNG  H12  C14  C15  108.76  3.000
 XNG  H11  C14  C15  110.04  3.000
 XNG  H12  C14  C13  108.84  3.000
 XNG  H11  C14  C13  108.97  3.000
 XNG  C15  C14  C13  113.91  3.000
 XNG  H14  C15  H13  106.01  3.000
 XNG  H14  C15  C16  108.98  3.000
 XNG  H13  C15  C16  108.82  3.000
 XNG  H14  C15  C14  110.00  3.000
 XNG  H13  C15  C14  108.80  3.000
 XNG  C16  C15  C14  113.93  3.000
 XNG  H16  C16  H15  105.99  3.000
 XNG  H16  C16  C17  109.03  3.000
 XNG  H15  C16  C17  109.48  3.000
 XNG  H16  C16  C15  108.81  3.000
 XNG  H15  C16  C15  109.22  3.000
 XNG  C17  C16  C15  114.00  3.000
 XNG  H19  C17  H18  107.50  3.000
 XNG  H19  C17  H17  107.57  3.000
 XNG  H18  C17  H17  107.28  3.000
 XNG  H19  C17  C16  111.08  3.000
 XNG  H18  C17  C16  112.01  3.000
 XNG  H17  C17  C16  111.18  3.000
 XNG  H21  C2   H20  105.88  3.000
 XNG  H21  C2   C3   110.37  3.000
 XNG  H20  C2   C3   108.61  3.000
 XNG  H21  C2   C1   109.73  3.000
 XNG  H20  C2   C1   106.37  3.000
 XNG  C3   C2   C1   115.38  3.000
 XNG  H23  C3   H22  104.83  3.000
 XNG  H23  C3   C4   107.79  3.000
 XNG  H22  C3   C4   107.20  3.000
 XNG  H23  C3   C2   109.25  3.000
 XNG  H22  C3   C2   109.15  3.000
 XNG  C4   C3   C2   117.85  3.000
 XNG  O6   C4   O5   125.54  3.000
 XNG  O6   C4   C3   116.26  3.000
 XNG  O5   C4   C3   118.20  3.000
 XNG  O18  C8   N7   122.98  3.000
 XNG  N7   C8   C9   114.85  3.000
 XNG  O18  C8   C9   122.17  3.000
 XNG  H25  C9   H24  106.63  3.000
 XNG  H25  C9   C8   108.03  3.000
 XNG  H24  C9   C8   108.82  3.000
 XNG  H25  C9   C10  110.49  3.000
 XNG  H24  C9   C10  108.77  3.000
 XNG  C8   C9   C10  113.84  3.000
 XNG  H26  N7   C8   121.74  3.000
 XNG  H26  N7   C1   114.75  3.000
 XNG  C8   N7   C1   123.12  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
 XNG  CONST_01  C9   C8   N7   C1    180.00   0.0  0
 XNG  CONST_02  O18  C8   N7   C1      0.00   0.0  0
 XNG  CONST_03  H26  N7   C8   C9      0.00   0.0  0
 XNG  Var_01    C4   C3   C2   C1    -84.56  30.0  3
 XNG  Var_02    C13  C12  C11  C10   170.95  30.0  1
 XNG  Var_03    O18  C8   C9   C10  -119.47  30.0  3
 XNG  Var_04    C14  C13  C12  C11   175.95  30.0  3
 XNG  Var_05    C8   C9   C10  C11    55.37  30.0  3
 XNG  Var_06    C15  C14  C13  C12    62.57  30.0  1
 XNG  Var_07    C9   C10  C11  C12    58.14  30.0  1
 XNG  Var_08    C16  C15  C14  C13   170.48  30.0  2
 XNG  Var_09    C17  C16  C15  C14    62.83  30.0  1
 XNG  Var_10    C8   N7   C1   C2   -177.35  30.0  1
 XNG  Var_11    O5   C4   C3   C2     15.91  30.0  2
 XNG  Var_12    N7   C1   C2   C3     62.46  30.0  2
 XNG  Var_13    H17  C17  C16  C15   175.77  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
 XNG  plan-1  C1   0.020
 XNG  plan-1  C8   0.020
 XNG  plan-1  C9   0.020
 XNG  plan-1  N7   0.020
 XNG  plan-1  O18  0.020
 XNG  plan-1  H26  0.020
 XNG  plan-2  C3   0.020
 XNG  plan-2  C4   0.020
 XNG  plan-2  O5   0.020
 XNG  plan-2  O6   0.020

