# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 08:15:34 2020
#   Inital geometry file: a 147 line input string
#   Ligand name: N-hexadecanoyl-L-methionine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)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
 EPM  EPM  N-hexadecanoyl-L-methionine  ligand  67  26  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_EPM
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
 EPM  C1    C  C     0   0.549  -6.9481  -2.2189  -0.1381
 EPM  O1    O  O     0  -0.429  -6.2368  -2.8592  -0.8662
 EPM  O2    O  OH1   0  -0.591  -8.0243  -2.7039   0.4643
 EPM  C2    C  CH1   0  -0.187  -6.7446  -0.7462   0.1949
 EPM  C3    C  CH2   0  -0.463  -7.8299   0.1087  -0.4696
 EPM  C4    C  CH2   0  -0.543  -7.7242   1.5686  -0.0522
 EPM  S1    S  S2    0  -0.039  -9.0793   2.5106  -0.8059
 EPM  C5    C  CH3   0  -0.764  -8.6706   4.1608  -0.1975
 EPM  N     N  NH1   0  -0.639  -5.4399  -0.3106  -0.2109
 EPM  C6    C  C     0   0.573  -4.3272  -0.6224   0.4868
 EPM  O3    O  O     0  -0.493  -4.3765  -1.2520   1.5320
 EPM  C7    C  CH2   0  -0.588  -3.0426  -0.0873  -0.1042
 EPM  C8    C  CH2   0  -0.413  -1.7822  -0.7063   0.4784
 EPM  C9    C  CH2   0  -0.416  -0.5262  -0.0929  -0.1274
 EPM  C10   C  CH2   0  -0.413   0.7638  -0.6635   0.4469
 EPM  C11   C  CH2   0  -0.412   2.0098  -0.0246  -0.1528
 EPM  C12   C  CH2   0  -0.413   3.3132  -0.5649   0.4212
 EPM  C13   C  CH2   0  -0.412   4.5449   0.1005  -0.1794
 EPM  C14   C  CH2   0  -0.413   5.8604  -0.4199   0.3852
 EPM  C15   C  CH2   0  -0.412   7.0790   0.2594  -0.2266
 EPM  C16   C  CH2   0  -0.412   8.4046  -0.2485   0.3256
 EPM  C17   C  CH2   0  -0.412   9.6124   0.4408  -0.2964
 EPM  C18   C  CH2   0  -0.412  10.9454  -0.0624   0.2426
 EPM  C19   C  CH2   0  -0.406  12.1462   0.6318  -0.3873
 EPM  C20   C  CH2   0  -0.419  13.4837   0.1348   0.1470
 EPM  C21   C  CH3   0  -0.663  14.6743   0.8357  -0.4921
 EPM  HO2   H  HOH1  0   0.486  -8.1599  -3.6315   0.2180
 EPM  H2    H  HCH1  0   0.292  -6.8365  -0.6366   1.2793
 EPM  H31   H  HCH2  0   0.259  -7.7558   0.0188  -1.5574
 EPM  H32   H  HCH2  0   0.273  -8.8079  -0.2807  -0.1833
 EPM  H41   H  HCH2  0   0.266  -7.7876   1.6565   1.0350
 EPM  H42   H  HCH2  0   0.266  -6.7747   2.0032  -0.3691
 EPM  H51   H  HCH3  0   0.275  -9.4196   4.8501  -0.5830
 EPM  H52   H  HCH3  0   0.262  -8.6925   4.1960   0.8909
 EPM  H53   H  HCH3  0   0.262  -7.6902   4.4777  -0.5503
 EPM  HN    H  HNH1  0   0.403  -5.3391   0.0943  -1.1286
 EPM  H71   H  HCH2  0   0.271  -3.0316   0.9962   0.0588
 EPM  H72   H  HCH2  0   0.258  -3.0620  -0.2188  -1.1903
 EPM  H81   H  HCH2  0   0.222  -1.7831  -1.7864   0.3061
 EPM  H82   H  HCH2  0   0.222  -1.7671  -0.5666   1.5620
 EPM  H91   H  HCH2  0   0.210  -0.5423   0.9912   0.0314
 EPM  H92   H  HCH2  0   0.211  -0.5351  -0.2372  -1.2134
 EPM  H101  H  HCH2  0   0.209   0.7915  -1.7461   0.2817
 EPM  H102  H  HCH2  0   0.208   0.7710  -0.5233   1.5336
 EPM  H111  H  HCH2  0   0.206   1.9687   1.0591   0.0049
 EPM  H112  H  HCH2  0   0.207   2.0043  -0.1693  -1.2388
 EPM  H121  H  HCH2  0   0.207   3.3654  -1.6468   0.2561
 EPM  H122  H  HCH2  0   0.206   3.3176  -0.4250   1.5079
 EPM  H131  H  HCH2  0   0.206   4.4852   1.1825  -0.0162
 EPM  H132  H  HCH2  0   0.206   4.5370  -0.0389  -1.2664
 EPM  H141  H  HCH2  0   0.206   5.9258  -1.5014   0.2218
 EPM  H142  H  HCH2  0   0.206   5.8718  -0.2779   1.4717
 EPM  H151  H  HCH2  0   0.206   7.0097   1.3407  -0.0628
 EPM  H152  H  HCH2  0   0.206   7.0621   0.1196  -1.3134
 EPM  H161  H  HCH2  0   0.206   8.4780  -1.3293   0.1609
 EPM  H162  H  HCH2  0   0.206   8.4250  -0.1076   1.4121
 EPM  H171  H  HCH2  0   0.206   9.5385   1.5212  -0.1290
 EPM  H172  H  HCH2  0   0.206   9.5861   0.3032  -1.3831
 EPM  H181  H  HCH2  0   0.206  11.0212  -1.1425   0.0740
 EPM  H182  H  HCH2  0   0.206  10.9745   0.0756   1.3293
 EPM  H191  H  HCH2  0   0.205  12.0687   1.7123  -0.2215
 EPM  H192  H  HCH2  0   0.205  12.1161   0.4922  -1.4738
 EPM  H201  H  HCH2  0   0.210  13.5607  -0.9443  -0.0192
 EPM  H202  H  HCH2  0   0.210  13.5147   0.2755   1.2320
 EPM  H211  H  HCH3  0   0.226  15.6200   0.4639  -0.0963
 EPM  H212  H  HCH3  0   0.216  14.6868   0.6858  -1.5734
 EPM  H213  H  HCH3  0   0.215  14.6411   1.9120  -0.3119

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
 EPM  C1   O1    double  1.203  0.020  1.203
 EPM  C1   O2    single  1.325  0.020  1.325
 EPM  C1   C2    single  1.524  0.020  1.524
 EPM  O2   HO2   single  0.850  0.020  0.980
 EPM  C2   C3    single  1.533  0.020  1.533
 EPM  C2   N     single  1.434  0.020  1.434
 EPM  C2   H2    single  0.970  0.020  1.090
 EPM  C3   C4    single  1.522  0.020  1.522
 EPM  C3   H31   single  0.970  0.020  1.090
 EPM  C3   H32   single  0.970  0.020  1.090
 EPM  C4   S1    single  1.814  0.020  1.814
 EPM  C4   H41   single  0.970  0.020  1.090
 EPM  C4   H42   single  0.970  0.020  1.090
 EPM  S1   C5    single  1.806  0.020  1.806
 EPM  C5   H51   single  0.970  0.020  1.090
 EPM  C5   H52   single  0.970  0.020  1.090
 EPM  C5   H53   single  0.970  0.020  1.090
 EPM  N    C6    single  1.350  0.020  1.350
 EPM  N    HN    single  0.860  0.020  1.020
 EPM  C6   O3    double  1.221  0.020  1.221
 EPM  C6   C7    single  1.512  0.020  1.512
 EPM  C7   C8    single  1.520  0.020  1.520
 EPM  C7   H71   single  0.970  0.020  1.090
 EPM  C7   H72   single  0.970  0.020  1.090
 EPM  C8   C9    single  1.523  0.020  1.523
 EPM  C8   H81   single  0.970  0.020  1.090
 EPM  C8   H82   single  0.970  0.020  1.090
 EPM  C9   C10   single  1.523  0.020  1.523
 EPM  C9   H91   single  0.970  0.020  1.090
 EPM  C9   H92   single  0.970  0.020  1.090
 EPM  C10  C11   single  1.523  0.020  1.523
 EPM  C10  H101  single  0.970  0.020  1.090
 EPM  C10  H102  single  0.970  0.020  1.090
 EPM  C11  C12   single  1.523  0.020  1.523
 EPM  C11  H111  single  0.970  0.020  1.090
 EPM  C11  H112  single  0.970  0.020  1.090
 EPM  C12  C13   single  1.523  0.020  1.523
 EPM  C12  H121  single  0.970  0.020  1.090
 EPM  C12  H122  single  0.970  0.020  1.090
 EPM  C13  C14   single  1.523  0.020  1.523
 EPM  C13  H131  single  0.970  0.020  1.090
 EPM  C13  H132  single  0.970  0.020  1.090
 EPM  C14  C15   single  1.523  0.020  1.523
 EPM  C14  H141  single  0.970  0.020  1.090
 EPM  C14  H142  single  0.970  0.020  1.090
 EPM  C15  C16   single  1.523  0.020  1.523
 EPM  C15  H151  single  0.970  0.020  1.090
 EPM  C15  H152  single  0.970  0.020  1.090
 EPM  C16  C17   single  1.523  0.020  1.523
 EPM  C16  H161  single  0.970  0.020  1.090
 EPM  C16  H162  single  0.970  0.020  1.090
 EPM  C17  C18   single  1.523  0.020  1.523
 EPM  C17  H171  single  0.970  0.020  1.090
 EPM  C17  H172  single  0.970  0.020  1.090
 EPM  C18  C19   single  1.523  0.020  1.523
 EPM  C18  H181  single  0.970  0.020  1.090
 EPM  C18  H182  single  0.970  0.020  1.090
 EPM  C19  C20   single  1.524  0.020  1.524
 EPM  C19  H191  single  0.970  0.020  1.090
 EPM  C19  H192  single  0.970  0.020  1.090
 EPM  C20  C21   single  1.522  0.020  1.522
 EPM  C20  H201  single  0.970  0.020  1.090
 EPM  C20  H202  single  0.970  0.020  1.090
 EPM  C21  H211  single  0.970  0.020  1.090
 EPM  C21  H212  single  0.970  0.020  1.090
 EPM  C21  H213  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
 EPM  C2    C1   O2    111.28  3.000
 EPM  C2    C1   O1    124.61  3.000
 EPM  O2    C1   O1    124.10  3.000
 EPM  HO2   O2   C1    110.39  3.000
 EPM  H2    C2   N     109.06  3.000
 EPM  H2    C2   C3    108.33  3.000
 EPM  N     C2   C3    110.61  3.000
 EPM  H2    C2   C1    107.59  3.000
 EPM  N     C2   C1    110.69  3.000
 EPM  C3    C2   C1    110.47  3.000
 EPM  H32   C3   H31   107.00  3.000
 EPM  H32   C3   C4    109.43  3.000
 EPM  H31   C3   C4    110.29  3.000
 EPM  H32   C3   C2    108.78  3.000
 EPM  H31   C3   C2    109.71  3.000
 EPM  C4    C3   C2    111.52  3.000
 EPM  H42   C4   H41   107.90  3.000
 EPM  H42   C4   S1    108.81  3.000
 EPM  H41   C4   S1    109.16  3.000
 EPM  H42   C4   C3    111.27  3.000
 EPM  H41   C4   C3    110.25  3.000
 EPM  S1    C4   C3    109.40  3.000
 EPM  C5    S1   C4     99.52  3.000
 EPM  H53   C5   H52   109.41  3.000
 EPM  H53   C5   H51   108.69  3.000
 EPM  H52   C5   H51   108.64  3.000
 EPM  H53   C5   S1    111.13  3.000
 EPM  H52   C5   S1    111.20  3.000
 EPM  H51   C5   S1    107.68  3.000
 EPM  HN    N    C6    118.75  3.000
 EPM  HN    N    C2    118.07  3.000
 EPM  C6    N    C2    122.24  3.000
 EPM  C7    C6   O3    123.46  3.000
 EPM  C7    C6   N     114.61  3.000
 EPM  O3    C6   N     121.89  3.000
 EPM  H72   C7   H71   105.47  3.000
 EPM  H72   C7   C8    110.26  3.000
 EPM  H71   C7   C8    109.71  3.000
 EPM  H72   C7   C6    109.30  3.000
 EPM  H71   C7   C6    107.47  3.000
 EPM  C8    C7   C6    114.24  3.000
 EPM  H82   C8   H81   106.41  3.000
 EPM  H82   C8   C9    109.36  3.000
 EPM  H81   C8   C9    109.61  3.000
 EPM  H82   C8   C7    109.84  3.000
 EPM  H81   C8   C7    109.94  3.000
 EPM  C9    C8   C7    111.54  3.000
 EPM  H92   C9   H91   105.89  3.000
 EPM  H92   C9   C10   109.35  3.000
 EPM  H91   C9   C10   109.18  3.000
 EPM  H92   C9   C8    109.54  3.000
 EPM  H91   C9   C8    109.18  3.000
 EPM  C10   C9   C8    113.43  3.000
 EPM  H102  C10  H101  106.01  3.000
 EPM  H102  C10  C11   109.35  3.000
 EPM  H101  C10  C11   109.54  3.000
 EPM  H102  C10  C9    109.37  3.000
 EPM  H101  C10  C9    109.56  3.000
 EPM  C11   C10  C9    112.78  3.000
 EPM  H112  C11  H111  105.85  3.000
 EPM  H112  C11  C12   109.32  3.000
 EPM  H111  C11  C12   109.19  3.000
 EPM  H112  C11  C10   109.32  3.000
 EPM  H111  C11  C10   109.11  3.000
 EPM  C12   C11  C10   113.75  3.000
 EPM  H122  C12  H121  105.98  3.000
 EPM  H122  C12  C13   109.39  3.000
 EPM  H121  C12  C13   109.48  3.000
 EPM  H122  C12  C11   109.38  3.000
 EPM  H121  C12  C11   109.53  3.000
 EPM  C13   C12  C11   112.85  3.000
 EPM  H132  C13  H131  105.84  3.000
 EPM  H132  C13  C14   109.30  3.000
 EPM  H131  C13  C14   109.21  3.000
 EPM  H132  C13  C12   109.25  3.000
 EPM  H131  C13  C12   109.18  3.000
 EPM  C14   C13  C12   113.76  3.000
 EPM  H142  C14  H141  105.97  3.000
 EPM  H142  C14  C15   109.39  3.000
 EPM  H141  C14  C15   109.41  3.000
 EPM  H142  C14  C13   109.41  3.000
 EPM  H141  C14  C13   109.48  3.000
 EPM  C15   C14  C13   112.93  3.000
 EPM  H152  C15  H151  105.85  3.000
 EPM  H152  C15  C16   109.30  3.000
 EPM  H151  C15  C16   109.26  3.000
 EPM  H152  C15  C14   109.21  3.000
 EPM  H151  C15  C14   109.23  3.000
 EPM  C16   C15  C14   113.70  3.000
 EPM  H162  C16  H161  105.94  3.000
 EPM  H162  C16  C17   109.38  3.000
 EPM  H161  C16  C17   109.38  3.000
 EPM  H162  C16  C15   109.44  3.000
 EPM  H161  C16  C15   109.43  3.000
 EPM  C17   C16  C15   113.02  3.000
 EPM  H172  C17  H171  105.88  3.000
 EPM  H172  C17  C18   109.29  3.000
 EPM  H171  C17  C18   109.31  3.000
 EPM  H172  C17  C16   109.21  3.000
 EPM  H171  C17  C16   109.29  3.000
 EPM  C18   C17  C16   113.57  3.000
 EPM  H182  C18  H181  105.95  3.000
 EPM  H182  C18  C19   109.37  3.000
 EPM  H181  C18  C19   109.33  3.000
 EPM  H182  C18  C17   109.42  3.000
 EPM  H181  C18  C17   109.37  3.000
 EPM  C19   C18  C17   113.14  3.000
 EPM  H192  C19  H191  105.88  3.000
 EPM  H192  C19  C20   109.29  3.000
 EPM  H191  C19  C20   109.31  3.000
 EPM  H192  C19  C18   109.28  3.000
 EPM  H191  C19  C18   109.33  3.000
 EPM  C20   C19  C18   113.47  3.000
 EPM  H202  C20  H201  105.98  3.000
 EPM  H202  C20  C21   109.56  3.000
 EPM  H201  C20  C21   109.58  3.000
 EPM  H202  C20  C19   109.31  3.000
 EPM  H201  C20  C19   109.28  3.000
 EPM  C21   C20  C19   112.90  3.000
 EPM  H213  C21  H212  107.41  3.000
 EPM  H213  C21  H211  107.62  3.000
 EPM  H212  C21  H211  107.62  3.000
 EPM  H213  C21  C20   111.15  3.000
 EPM  H212  C21  C20   111.20  3.000
 EPM  H211  C21  C20   111.65  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
 EPM  CONST_01  O3    C6   N    C2      0.00   0.0  0
 EPM  CONST_02  C7    C6   N    C2    180.00   0.0  0
 EPM  CONST_03  HN    N    C6   O3    180.00   0.0  0
 EPM  CONST_04  HO2   O2   C1   O1      0.00   0.0  0
 EPM  Var_01    S1    C4   C3   C2   -177.30  30.0  3
 EPM  Var_02    C8    C7   C6   N    -166.05  30.0  3
 EPM  Var_03    C9    C8   C7   C6   -178.19  30.0  3
 EPM  Var_04    C10   C9   C8   C7    178.86  30.0  3
 EPM  Var_05    C11   C10  C9   C8   -179.09  30.0  3
 EPM  Var_06    C12   C11  C10  C9    179.15  30.0  3
 EPM  Var_07    C13   C12  C11  C10  -179.25  30.0  3
 EPM  Var_08    C14   C13  C12  C11   179.71  30.0  3
 EPM  Var_09    C15   C14  C13  C12  -179.92  30.0  3
 EPM  Var_10    C16   C15  C14  C13  -179.98  30.0  3
 EPM  Var_11    C17   C16  C15  C14  -180.00  30.0  3
 EPM  Var_12    C18   C17  C16  C15  -179.74  30.0  3
 EPM  Var_13    C19   C18  C17  C16   179.92  30.0  3
 EPM  Var_14    C20   C19  C18  C17   179.96  30.0  3
 EPM  Var_15    C21   C20  C19  C18   179.93  30.0  3
 EPM  Var_16    H51   C5   S1   C4    179.90  30.0  3
 EPM  Var_17    H211  C21  C20  C19  -179.92  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
 EPM  chir_01  C2  C1  C3  N  positiv

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
 EPM  plan-1  C2   0.020
 EPM  plan-1  N    0.020
 EPM  plan-1  C6   0.020
 EPM  plan-1  O3   0.020
 EPM  plan-1  C7   0.020
 EPM  plan-1  HN   0.020
 EPM  plan-2  C1   0.020
 EPM  plan-2  O1   0.020
 EPM  plan-2  O2   0.020
 EPM  plan-2  C2   0.020
 EPM  plan-2  HO2  0.020

