# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:00:15 2022
#   Inital geometry file: a 127 line input string
#   Ligand name: N-hexadecanoylglycine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCC(=O)NCC(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
 140  140  'N-hexadecanoylglycine    '  ligand  56  22  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_140
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
 140  C1    C  C      0   0.396  -0.7243  -0.0102   -9.7331
 140  O1    O  O      0  -0.601  -1.9091  -0.0069   -9.3467
 140  O2    O  OC    -1  -0.611  -0.3094  -0.0074  -10.9052
 140  C2    C  CH2    0  -0.408   0.3721  -0.0202   -8.6492
 140  N     N  NH1    0  -0.634  -0.1990  -0.0147   -7.3280
 140  C3    C  C      0   0.554   0.5185  -0.0185   -6.1993
 140  O3    O  O      0  -0.516   1.7452  -0.0242   -6.1971
 140  C4    C  CH2    0  -0.582  -0.3040  -0.0185   -4.9232
 140  C5    C  CH2    0  -0.410   0.5272  -0.0055   -3.6509
 140  C6    C  CH2    0  -0.415  -0.3399  -0.0078   -2.3975
 140  C7    C  CH2    0  -0.412   0.4796   0.0003   -1.1132
 140  C8    C  CH2    0  -0.412  -0.3741  -0.0066    0.1487
 140  C9    C  CH2    0  -0.412   0.4512  -0.0008    1.4296
 140  C10   C  CH2    0  -0.412  -0.3972  -0.0062    2.6953
 140  C11   C  CH2    0  -0.412   0.4318  -0.0069    3.9738
 140  C12   C  CH2    0  -0.412  -0.4140  -0.0083    5.2411
 140  C13   C  CH2    0  -0.412   0.4160  -0.0099    6.5188
 140  C14   C  CH2    0  -0.411  -0.4298  -0.0130    7.7863
 140  C15   C  CH2    0  -0.412   0.3993  -0.0136    9.0648
 140  C16   C  CH2    0  -0.406  -0.4489  -0.0171   10.3304
 140  C17   C  CH2    0  -0.419   0.3750  -0.0169   11.6123
 140  C18   C  CH3    0  -0.662  -0.4884  -0.0172   12.8665
 140  H21   H  HCH2   0   0.236   1.0225   0.8481   -8.7954
 140  H22   H  HCH2   0   0.236   1.0050  -0.9013   -8.7967
 140  HN    H  HNH1   0   0.383  -1.2084  -0.0143   -7.2979
 140  H41   H  HCH2   0   0.258  -0.9594  -0.8961   -4.9322
 140  H42   H  HCH2   0   0.257  -0.9749   0.8470   -4.9404
 140  H51   H  HCH2   0   0.217   1.1752   0.8753   -3.6390
 140  H52   H  HCH2   0   0.217   1.1908  -0.8740   -3.6314
 140  H61   H  HCH2   0   0.209  -0.9938  -0.8872   -2.4058
 140  H62   H  HCH2   0   0.209  -1.0042   0.8636   -2.4102
 140  H71   H  HCH2   0   0.207   1.1311   0.8816   -1.1049
 140  H72   H  HCH2   0   0.207   1.1469  -0.8690   -1.1037
 140  H81   H  HCH2   0   0.206  -1.0264  -0.8872    0.1411
 140  H82   H  HCH2   0   0.206  -1.0405   0.8634    0.1419
 140  H91   H  HCH2   0   0.206   1.1053   0.8786    1.4353
 140  H92   H  HCH2   0   0.206   1.1166  -0.8716    1.4359
 140  H101  H  HCH2   0   0.206  -1.0540  -0.8835    2.6878
 140  H102  H  HCH2   0   0.206  -1.0596   0.8670    2.6922
 140  H111  H  HCH2   0   0.206   1.0911   0.8686    3.9786
 140  H112  H  HCH2   0   0.206   1.0918  -0.8819    3.9772
 140  H121  H  HCH2   0   0.206  -1.0740  -0.8832    5.2357
 140  H122  H  HCH2   0   0.206  -1.0730   0.8674    5.2381
 140  H131  H  HCH2   0   0.206   1.0744   0.8663    6.5250
 140  H132  H  HCH2   0   0.206   1.0769  -0.8841    6.5216
 140  H141  H  HCH2   0   0.206  -1.0881  -0.8891    7.7808
 140  H142  H  HCH2   0   0.206  -1.0908   0.8612    7.7830
 140  H151  H  HCH2   0   0.206   1.0572   0.8629    9.0709
 140  H152  H  HCH2   0   0.206   1.0606  -0.8876    9.0680
 140  H161  H  HCH2   0   0.205  -1.1069  -0.8937   10.3235
 140  H162  H  HCH2   0   0.205  -1.1108   0.8566   10.3265
 140  H171  H  HCH2   0   0.210   1.0327   0.8581   11.6191
 140  H172  H  HCH2   0   0.210   1.0342  -0.8907   11.6194
 140  H181  H  HCH3   0   0.225   0.1163  -0.0162   13.7742
 140  H182  H  HCH3   0   0.215  -1.1335   0.8631   12.8990
 140  H183  H  HCH3   0   0.215  -1.1325  -0.8982   12.8995

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
 140  C1   O1    deloc   1.246  0.020  1.246
 140  C1   O2    deloc   1.243  0.020  1.243
 140  C1   C2    single  1.542  0.020  1.542
 140  C2   N     single  1.439  0.020  1.439
 140  C2   H21   single  0.970  0.020  1.090
 140  C2   H22   single  0.970  0.020  1.090
 140  N    C3    single  1.337  0.020  1.337
 140  N    HN    single  0.860  0.020  1.020
 140  C3   O3    double  1.227  0.020  1.227
 140  C3   C4    single  1.518  0.020  1.518
 140  C4   C5    single  1.520  0.020  1.520
 140  C4   H41   single  0.970  0.020  1.090
 140  C4   H42   single  0.970  0.020  1.090
 140  C5   C6    single  1.524  0.020  1.524
 140  C5   H51   single  0.970  0.020  1.090
 140  C5   H52   single  0.970  0.020  1.090
 140  C6   C7    single  1.524  0.020  1.524
 140  C6   H61   single  0.970  0.020  1.090
 140  C6   H62   single  0.970  0.020  1.090
 140  C7   C8    single  1.524  0.020  1.524
 140  C7   H71   single  0.970  0.020  1.090
 140  C7   H72   single  0.970  0.020  1.090
 140  C8   C9    single  1.524  0.020  1.524
 140  C8   H81   single  0.970  0.020  1.090
 140  C8   H82   single  0.970  0.020  1.090
 140  C9   C10   single  1.524  0.020  1.524
 140  C9   H91   single  0.970  0.020  1.090
 140  C9   H92   single  0.970  0.020  1.090
 140  C10  C11   single  1.524  0.020  1.524
 140  C10  H101  single  0.970  0.020  1.090
 140  C10  H102  single  0.970  0.020  1.090
 140  C11  C12   single  1.524  0.020  1.524
 140  C11  H111  single  0.970  0.020  1.090
 140  C11  H112  single  0.970  0.020  1.090
 140  C12  C13   single  1.524  0.020  1.524
 140  C12  H121  single  0.970  0.020  1.090
 140  C12  H122  single  0.970  0.020  1.090
 140  C13  C14   single  1.524  0.020  1.524
 140  C13  H131  single  0.970  0.020  1.090
 140  C13  H132  single  0.970  0.020  1.090
 140  C14  C15   single  1.524  0.020  1.524
 140  C14  H141  single  0.970  0.020  1.090
 140  C14  H142  single  0.970  0.020  1.090
 140  C15  C16   single  1.524  0.020  1.524
 140  C15  H151  single  0.970  0.020  1.090
 140  C15  H152  single  0.970  0.020  1.090
 140  C16  C17   single  1.524  0.020  1.524
 140  C16  H161  single  0.970  0.020  1.090
 140  C16  H162  single  0.970  0.020  1.090
 140  C17  C18   single  1.523  0.020  1.523
 140  C17  H171  single  0.970  0.020  1.090
 140  C17  H172  single  0.970  0.020  1.090
 140  C18  H181  single  0.970  0.020  1.090
 140  C18  H182  single  0.970  0.020  1.090
 140  C18  H183  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
 140  C2    C1   O2    115.18  3.000
 140  C2    C1   O1    117.27  3.000
 140  O2    C1   O1    127.55  3.000
 140  H22   C2   H21   106.08  3.000
 140  H22   C2   N     110.86  3.000
 140  H21   C2   N     110.81  3.000
 140  H22   C2   C1    108.76  3.000
 140  H21   C2   C1    108.88  3.000
 140  N     C2   C1    111.29  3.000
 140  HN    N    C3    120.74  3.000
 140  HN    N    C2    115.08  3.000
 140  C3    N    C2    124.18  3.000
 140  C4    C3   O3    122.70  3.000
 140  C4    C3   N     114.75  3.000
 140  O3    C3   N     122.55  3.000
 140  H42   C4   H41   105.46  3.000
 140  H42   C4   C5    109.96  3.000
 140  H41   C4   C5    109.93  3.000
 140  H42   C4   C3    108.59  3.000
 140  H41   C4   C3    108.50  3.000
 140  C5    C4   C3    114.04  3.000
 140  H52   C5   H51   106.26  3.000
 140  H52   C5   C6    109.24  3.000
 140  H51   C5   C6    109.24  3.000
 140  H52   C5   C4    109.89  3.000
 140  H51   C5   C4    109.88  3.000
 140  C6    C5   C4    112.17  3.000
 140  H62   C6   H61   106.04  3.000
 140  H62   C6   C7    109.37  3.000
 140  H61   C6   C7    109.37  3.000
 140  H62   C6   C5    109.52  3.000
 140  H61   C6   C5    109.54  3.000
 140  C7    C6   C5    112.78  3.000
 140  H72   C7   H71   106.02  3.000
 140  H72   C7   C8    109.29  3.000
 140  H71   C7   C8    109.29  3.000
 140  H72   C7   C6    109.30  3.000
 140  H71   C7   C6    109.29  3.000
 140  C8    C7   C6    113.38  3.000
 140  H82   C8   H81   106.02  3.000
 140  H82   C8   C9    109.36  3.000
 140  H81   C8   C9    109.35  3.000
 140  H82   C8   C7    109.39  3.000
 140  H81   C8   C7    109.35  3.000
 140  C9    C8   C7    113.12  3.000
 140  H92   C9   H91   105.97  3.000
 140  H92   C9   C10   109.30  3.000
 140  H91   C9   C10   109.32  3.000
 140  H92   C9   C8    109.31  3.000
 140  H91   C9   C8    109.31  3.000
 140  C10   C9   C8    113.37  3.000
 140  H102  C10  H101  106.00  3.000
 140  H102  C10  C11   109.37  3.000
 140  H101  C10  C11   109.35  3.000
 140  H102  C10  C9    109.35  3.000
 140  H101  C10  C9    109.32  3.000
 140  C11   C10  C9    113.20  3.000
 140  H112  C11  H111  105.99  3.000
 140  H112  C11  C12   109.32  3.000
 140  H111  C11  C12   109.33  3.000
 140  H112  C11  C10   109.31  3.000
 140  H111  C11  C10   109.31  3.000
 140  C12   C11  C10   113.32  3.000
 140  H122  C12  H121  106.00  3.000
 140  H122  C12  C13   109.31  3.000
 140  H121  C12  C13   109.35  3.000
 140  H122  C12  C11   109.31  3.000
 140  H121  C12  C11   109.33  3.000
 140  C13   C12  C11   113.28  3.000
 140  H132  C13  H131  105.99  3.000
 140  H132  C13  C14   109.33  3.000
 140  H131  C13  C14   109.29  3.000
 140  H132  C13  C12   109.36  3.000
 140  H131  C13  C12   109.33  3.000
 140  C14   C13  C12   113.28  3.000
 140  H142  C14  H141  105.99  3.000
 140  H142  C14  C15   109.33  3.000
 140  H141  C14  C15   109.32  3.000
 140  H142  C14  C13   109.31  3.000
 140  H141  C14  C13   109.32  3.000
 140  C15   C14  C13   113.32  3.000
 140  H152  C15  H151  106.00  3.000
 140  H152  C15  C16   109.37  3.000
 140  H151  C15  C16   109.35  3.000
 140  H152  C15  C14   109.34  3.000
 140  H151  C15  C14   109.33  3.000
 140  C16   C15  C14   113.20  3.000
 140  H162  C16  H161  105.95  3.000
 140  H162  C16  C17   109.24  3.000
 140  H161  C16  C17   109.27  3.000
 140  H162  C16  C15   109.36  3.000
 140  H161  C16  C15   109.32  3.000
 140  C17   C16  C15   113.44  3.000
 140  H172  C17  H171  106.04  3.000
 140  H172  C17  C18   109.63  3.000
 140  H171  C17  C18   109.62  3.000
 140  H172  C17  C16   109.33  3.000
 140  H171  C17  C16   109.28  3.000
 140  C18   C17  C16   112.72  3.000
 140  H183  C18  H182  107.53  3.000
 140  H183  C18  H181  107.62  3.000
 140  H182  C18  H181  107.58  3.000
 140  H183  C18  C17   111.07  3.000
 140  H182  C18  C17   111.06  3.000
 140  H181  C18  C17   111.78  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
 140  CONST_01  O3    C3   N    C2      0.00   0.0  0
 140  CONST_02  C4    C3   N    C2    180.00   0.0  0
 140  CONST_03  HN    N    C3   O3    180.00   0.0  0
 140  Var_01    C3    N    C2   C1   -179.86  30.0  3
 140  Var_02    N     C2   C1   O1     -0.40  30.0  3
 140  Var_03    C5    C4   C3   N    -179.28  30.0  3
 140  Var_04    C6    C5   C4   C3   -179.92  30.0  3
 140  Var_05    C7    C6   C5   C4    179.80  30.0  3
 140  Var_06    C8    C7   C6   C5   -179.81  30.0  3
 140  Var_07    C9    C8   C7   C6    179.91  30.0  3
 140  Var_08    C10   C9   C8   C7    179.94  30.0  3
 140  Var_09    C11   C10  C9   C8    179.73  30.0  3
 140  Var_10    C12   C11  C10  C9    179.84  30.0  3
 140  Var_11    C13   C12  C11  C10   179.96  30.0  3
 140  Var_12    C14   C13  C12  C11  -179.93  30.0  3
 140  Var_13    C15   C14  C13  C12  -179.96  30.0  3
 140  Var_14    C16   C15  C14  C13  -179.98  30.0  3
 140  Var_15    C17   C16  C15  C14  -179.97  30.0  3
 140  Var_16    C18   C17  C16  C15   179.87  30.0  3
 140  Var_17    H181  C18  C17  C16  -179.95  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
 140  plan-1  C2  0.020
 140  plan-1  N   0.020
 140  plan-1  C3  0.020
 140  plan-1  O3  0.020
 140  plan-1  C4  0.020
 140  plan-1  HN  0.020
 140  plan-2  C1  0.020
 140  plan-2  O1  0.020
 140  plan-2  O2  0.020
 140  plan-2  C2  0.020

