# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 12:07:53 2022
#   Inital geometry file: a 161 line input string
#   Ligand name: (3R)-3-(hexadecanoylamino)-4-(trimethylammonio)butanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCC(=O)N[C@H](CC([O-])=O)C[N+](C)(C)C
#
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
 BUJ  BUJ  (3R)-3-(hexadecanoylamino)-4-(trimethylammonio)butanoate  ligand  74  28  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_BUJ
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
 BUJ  O14   O  OC    -1  -0.603    6.9088  -2.7166  -1.2765
 BUJ  C7    C  C      0   0.425    6.7937  -2.7873  -0.0369
 BUJ  O13   O  O      0  -0.615    6.5324  -3.8054   0.6315
 BUJ  C4    C  CH2    0  -0.587    7.0423  -1.4971   0.7711
 BUJ  C1    C  CH1    0  -0.122    6.8438  -0.2269  -0.0532
 BUJ  C3    C  CH2    0  -0.301    7.2869   0.9769   0.7730
 BUJ  N6    N  NT     1  -0.387    7.4521   2.2956   0.0542
 BUJ  C12   C  CH3    0  -0.547    6.1489   2.8654  -0.3928
 BUJ  C11   C  CH3    0  -0.547    8.0646   3.2448   1.0282
 BUJ  C10   C  CH3    0  -0.555    8.3601   2.1608  -1.1167
 BUJ  N2    N  NH1    0  -0.643    5.4952  -0.1309  -0.5846
 BUJ  C5    C  C      0   0.568    4.3747  -0.0104   0.1560
 BUJ  O9    O  O      0  -0.493    4.3937   0.2191   1.3573
 BUJ  C8    C  CH2    0  -0.582    3.0850  -0.1508  -0.6278
 BUJ  C15   C  CH2    0  -0.410    1.8339   0.0278   0.2163
 BUJ  C16   C  CH2    0  -0.416    0.5576  -0.1260  -0.6009
 BUJ  C17   C  CH2    0  -0.412   -0.7007   0.0449   0.2405
 BUJ  C18   C  CH2    0  -0.412   -1.9892  -0.1041  -0.5577
 BUJ  C19   C  CH2    0  -0.411   -3.2420   0.0606   0.2935
 BUJ  C20   C  CH2    0  -0.412   -4.5351  -0.0870  -0.4979
 BUJ  C21   C  CH2    0  -0.411   -5.7854   0.0730   0.3578
 BUJ  C22   C  CH2    0  -0.411   -7.0797  -0.0751  -0.4316
 BUJ  C23   C  CH2    0  -0.411   -8.3297   0.0790   0.4256
 BUJ  C24   C  CH2    0  -0.411   -9.6236  -0.0714  -0.3643
 BUJ  C25   C  CH2    0  -0.411  -10.8747   0.0735   0.4929
 BUJ  C26   C  CH2    0  -0.406  -12.1671  -0.0796  -0.2987
 BUJ  C27   C  CH2    0  -0.418  -13.4208   0.0516   0.5575
 BUJ  C28   C  CH3    0  -0.662  -14.7040  -0.1078  -0.2458
 BUJ  H41   H  HCH2   0   0.238    6.4084  -1.4834   1.6593
 BUJ  H42   H  HCH2   0   0.248    8.0754  -1.5270   1.1356
 BUJ  H1    H  HCH1   0   0.278    7.4927  -0.3174  -0.9238
 BUJ  H31   H  HCH2   0   0.309    6.6093   1.1600   1.6031
 BUJ  H32   H  HCH2   0   0.297    8.2708   0.7513   1.1840
 BUJ  H121  H  HCH3   0   0.290    5.4624   2.8860   0.4488
 BUJ  H122  H  HCH3   0   0.296    6.3190   3.8782  -0.7487
 BUJ  H123  H  HCH3   0   0.292    5.7389   2.2630  -1.1949
 BUJ  H111  H  HCH3   0   0.295    9.0335   2.8636   1.3391
 BUJ  H112  H  HCH3   0   0.294    8.1870   4.2139   0.5519
 BUJ  H113  H  HCH3   0   0.296    7.4117   3.3385   1.8917
 BUJ  H101  H  HCH3   0   0.294    7.8851   1.5618  -1.8869
 BUJ  H102  H  HCH3   0   0.299    8.5698   3.1500  -1.5144
 BUJ  H103  H  HCH3   0   0.296    9.2872   1.6900  -0.8005
 BUJ  H2    H  HNH1   0   0.401    5.3883  -0.4379  -1.5380
 BUJ  H81   H  HCH2   0   0.264    3.0952   0.5753  -1.4477
 BUJ  H82   H  HCH2   0   0.264    3.0797  -1.1343  -1.1102
 BUJ  H151  H  HCH2   0   0.221    1.8307  -0.7014   1.0309
 BUJ  H152  H  HCH2   0   0.220    1.8440   1.0140   0.6882
 BUJ  H161  H  HCH2   0   0.210    0.5533   0.6061  -1.4161
 BUJ  H162  H  HCH2   0   0.210    0.5449  -1.1118  -1.0790
 BUJ  H171  H  HCH2   0   0.208   -0.6930  -0.6883   1.0549
 BUJ  H172  H  HCH2   0   0.207   -0.6845   1.0295   0.7212
 BUJ  H181  H  HCH2   0   0.206   -2.0012   0.6324  -1.3690
 BUJ  H182  H  HCH2   0   0.206   -2.0051  -1.0872  -1.0418
 BUJ  H191  H  HCH2   0   0.206   -3.2281  -0.6762   1.1046
 BUJ  H192  H  HCH2   0   0.206   -3.2245   1.0432   0.7786
 BUJ  H201  H  HCH2   0   0.206   -4.5516   0.6519  -1.3070
 BUJ  H202  H  HCH2   0   0.206   -4.5518  -1.0685  -0.9853
 BUJ  H211  H  HCH2   0   0.206   -5.7680  -0.6661   1.1668
 BUJ  H212  H  HCH2   0   0.206   -5.7685   1.0543   0.8457
 BUJ  H221  H  HCH2   0   0.206   -7.0990   0.6662  -1.2384
 BUJ  H222  H  HCH2   0   0.206   -7.0948  -1.0551  -0.9219
 BUJ  H231  H  HCH2   0   0.206   -8.3098  -0.6623   1.2325
 BUJ  H232  H  HCH2   0   0.206   -8.3158   1.0589   0.9161
 BUJ  H241  H  HCH2   0   0.206   -9.6460   0.6730  -1.1682
 BUJ  H242  H  HCH2   0   0.206   -9.6343  -1.0494  -0.8587
 BUJ  H251  H  HCH2   0   0.206  -10.8517  -0.6712   1.2967
 BUJ  H252  H  HCH2   0   0.206  -10.8654   1.0515   0.9875
 BUJ  H261  H  HCH2   0   0.205  -12.1946   0.6697  -1.0980
 BUJ  H262  H  HCH2   0   0.205  -12.1723  -1.0546  -0.7995
 BUJ  H271  H  HCH2   0   0.209  -13.3934  -0.6972   1.3554
 BUJ  H272  H  HCH2   0   0.209  -13.4179   1.0256   1.0571
 BUJ  H281  H  HCH3   0   0.225  -15.5886  -0.0229   0.3866
 BUJ  H282  H  HCH3   0   0.215  -14.7801   0.6537  -1.0245
 BUJ  H283  H  HCH3   0   0.215  -14.7418  -1.0825  -0.7364

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
 BUJ  C28  C27   single  1.522  0.020  1.522
 BUJ  C27  C26   single  1.524  0.020  1.524
 BUJ  C26  C25   single  1.523  0.020  1.523
 BUJ  C25  C24   single  1.524  0.020  1.524
 BUJ  C24  C23   single  1.523  0.020  1.523
 BUJ  C23  C22   single  1.524  0.020  1.524
 BUJ  C22  C21   single  1.523  0.020  1.523
 BUJ  C21  C20   single  1.524  0.020  1.524
 BUJ  C20  C19   single  1.523  0.020  1.523
 BUJ  C19  C18   single  1.524  0.020  1.524
 BUJ  C18  C17   single  1.523  0.020  1.523
 BUJ  C17  C16   single  1.523  0.020  1.523
 BUJ  C16  C15   single  1.523  0.020  1.523
 BUJ  C10  N6    single  1.488  0.020  1.488
 BUJ  C12  N6    single  1.491  0.020  1.491
 BUJ  C15  C8    single  1.520  0.020  1.520
 BUJ  C11  N6    single  1.492  0.020  1.492
 BUJ  O9   C5    double  1.223  0.020  1.223
 BUJ  N6   C3    single  1.511  0.020  1.511
 BUJ  C8   C5    single  1.516  0.020  1.516
 BUJ  C5   N2    single  1.349  0.020  1.349
 BUJ  C3   C1    single  1.526  0.020  1.526
 BUJ  N2   C1    single  1.453  0.020  1.453
 BUJ  C1   C4    single  1.527  0.020  1.527
 BUJ  O13  C7    deloc   1.246  0.020  1.246
 BUJ  C4   C7    single  1.543  0.020  1.543
 BUJ  C7   O14   deloc   1.247  0.020  1.247
 BUJ  C4   H41   single  0.970  0.020  1.090
 BUJ  C4   H42   single  0.970  0.020  1.090
 BUJ  C1   H1    single  0.970  0.020  1.090
 BUJ  C3   H31   single  0.970  0.020  1.090
 BUJ  C3   H32   single  0.970  0.020  1.090
 BUJ  C12  H121  single  0.970  0.020  1.090
 BUJ  C12  H122  single  0.970  0.020  1.090
 BUJ  C12  H123  single  0.970  0.020  1.090
 BUJ  C11  H111  single  0.970  0.020  1.090
 BUJ  C11  H112  single  0.970  0.020  1.090
 BUJ  C11  H113  single  0.970  0.020  1.090
 BUJ  C10  H101  single  0.970  0.020  1.090
 BUJ  C10  H102  single  0.970  0.020  1.090
 BUJ  C10  H103  single  0.970  0.020  1.090
 BUJ  N2   H2    single  0.860  0.020  1.020
 BUJ  C8   H81   single  0.970  0.020  1.090
 BUJ  C8   H82   single  0.970  0.020  1.090
 BUJ  C15  H151  single  0.970  0.020  1.090
 BUJ  C15  H152  single  0.970  0.020  1.090
 BUJ  C16  H161  single  0.970  0.020  1.090
 BUJ  C16  H162  single  0.970  0.020  1.090
 BUJ  C17  H171  single  0.970  0.020  1.090
 BUJ  C17  H172  single  0.970  0.020  1.090
 BUJ  C18  H181  single  0.970  0.020  1.090
 BUJ  C18  H182  single  0.970  0.020  1.090
 BUJ  C19  H191  single  0.970  0.020  1.090
 BUJ  C19  H192  single  0.970  0.020  1.090
 BUJ  C20  H201  single  0.970  0.020  1.090
 BUJ  C20  H202  single  0.970  0.020  1.090
 BUJ  C21  H211  single  0.970  0.020  1.090
 BUJ  C21  H212  single  0.970  0.020  1.090
 BUJ  C22  H221  single  0.970  0.020  1.090
 BUJ  C22  H222  single  0.970  0.020  1.090
 BUJ  C23  H231  single  0.970  0.020  1.090
 BUJ  C23  H232  single  0.970  0.020  1.090
 BUJ  C24  H241  single  0.970  0.020  1.090
 BUJ  C24  H242  single  0.970  0.020  1.090
 BUJ  C25  H251  single  0.970  0.020  1.090
 BUJ  C25  H252  single  0.970  0.020  1.090
 BUJ  C26  H261  single  0.970  0.020  1.090
 BUJ  C26  H262  single  0.970  0.020  1.090
 BUJ  C27  H271  single  0.970  0.020  1.090
 BUJ  C27  H272  single  0.970  0.020  1.090
 BUJ  C28  H281  single  0.970  0.020  1.090
 BUJ  C28  H282  single  0.970  0.020  1.090
 BUJ  C28  H283  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
 BUJ  C4    C7   O13   115.87  3.000
 BUJ  C4    C7   O14   117.29  3.000
 BUJ  O13   C7   O14   126.80  3.000
 BUJ  H42   C4   H41   106.10  3.000
 BUJ  H42   C4   C1    108.95  3.000
 BUJ  H41   C4   C1    110.69  3.000
 BUJ  H42   C4   C7    107.66  3.000
 BUJ  H41   C4   C7    110.08  3.000
 BUJ  C1    C4   C7    113.08  3.000
 BUJ  H1    C1   N2    105.43  3.000
 BUJ  H1    C1   C3    108.98  3.000
 BUJ  N2    C1   C3    114.55  3.000
 BUJ  H1    C1   C4    106.55  3.000
 BUJ  N2    C1   C4    111.90  3.000
 BUJ  C3    C1   C4    109.04  3.000
 BUJ  H32   C3   H31   108.03  3.000
 BUJ  H32   C3   N6    105.15  3.000
 BUJ  H31   C3   N6    106.52  3.000
 BUJ  H32   C3   C1    107.64  3.000
 BUJ  H31   C3   C1    111.43  3.000
 BUJ  N6    C3   C1    117.57  3.000
 BUJ  C10   N6   C11   108.72  3.000
 BUJ  C11   N6   C12   108.15  3.000
 BUJ  C10   N6   C12   109.39  3.000
 BUJ  C11   N6   C3    106.84  3.000
 BUJ  C12   N6   C3    112.37  3.000
 BUJ  C10   N6   C3    111.23  3.000
 BUJ  H123  C12  H122  109.56  3.000
 BUJ  H123  C12  H121  110.18  3.000
 BUJ  H122  C12  H121  109.57  3.000
 BUJ  H123  C12  N6    109.89  3.000
 BUJ  H122  C12  N6    108.51  3.000
 BUJ  H121  C12  N6    109.11  3.000
 BUJ  H113  C11  H112  109.82  3.000
 BUJ  H113  C11  H111  109.80  3.000
 BUJ  H112  C11  H111  109.75  3.000
 BUJ  H113  C11  N6    109.09  3.000
 BUJ  H112  C11  N6    109.12  3.000
 BUJ  H111  C11  N6    109.25  3.000
 BUJ  H103  C10  H102  109.65  3.000
 BUJ  H103  C10  H101  109.92  3.000
 BUJ  H102  C10  H101  109.11  3.000
 BUJ  H103  C10  N6    109.32  3.000
 BUJ  H102  C10  N6    108.87  3.000
 BUJ  H101  C10  N6    109.96  3.000
 BUJ  H2    N2   C5    117.31  3.000
 BUJ  H2    N2   C1    115.13  3.000
 BUJ  C5    N2   C1    125.20  3.000
 BUJ  C8    C5   O9    122.58  3.000
 BUJ  C8    C5   N2    114.50  3.000
 BUJ  O9    C5   N2    122.90  3.000
 BUJ  H82   C8   H81   105.40  3.000
 BUJ  H82   C8   C15   110.25  3.000
 BUJ  H81   C8   C15   110.22  3.000
 BUJ  H82   C8   C5    108.36  3.000
 BUJ  H81   C8   C5    108.53  3.000
 BUJ  C15   C8   C5    113.73  3.000
 BUJ  H152  C15  H151  106.26  3.000
 BUJ  H152  C15  C16   109.29  3.000
 BUJ  H151  C15  C16   109.26  3.000
 BUJ  H152  C15  C8    109.76  3.000
 BUJ  H151  C15  C8    109.75  3.000
 BUJ  C16   C15  C8    112.33  3.000
 BUJ  H162  C16  H161  106.04  3.000
 BUJ  H162  C16  C17   109.41  3.000
 BUJ  H161  C16  C17   109.44  3.000
 BUJ  H162  C16  C15   109.55  3.000
 BUJ  H161  C16  C15   109.57  3.000
 BUJ  C17   C16  C15   112.61  3.000
 BUJ  H172  C17  H171  105.97  3.000
 BUJ  H172  C17  C18   109.29  3.000
 BUJ  H171  C17  C18   109.27  3.000
 BUJ  H172  C17  C16   109.32  3.000
 BUJ  H171  C17  C16   109.25  3.000
 BUJ  C18   C17  C16   113.47  3.000
 BUJ  H182  C18  H181  106.01  3.000
 BUJ  H182  C18  C19   109.38  3.000
 BUJ  H181  C18  C19   109.39  3.000
 BUJ  H182  C18  C17   109.36  3.000
 BUJ  H181  C18  C17   109.36  3.000
 BUJ  C19   C18  C17   113.10  3.000
 BUJ  H192  C19  H191  105.96  3.000
 BUJ  H192  C19  C20   109.30  3.000
 BUJ  H191  C19  C20   109.27  3.000
 BUJ  H192  C19  C18   109.34  3.000
 BUJ  H191  C19  C18   109.29  3.000
 BUJ  C20   C19  C18   113.41  3.000
 BUJ  H202  C20  H201  105.98  3.000
 BUJ  H202  C20  C21   109.35  3.000
 BUJ  H201  C20  C21   109.36  3.000
 BUJ  H202  C20  C19   109.32  3.000
 BUJ  H201  C20  C19   109.33  3.000
 BUJ  C21   C20  C19   113.24  3.000
 BUJ  H212  C21  H211  105.96  3.000
 BUJ  H212  C21  C22   109.32  3.000
 BUJ  H211  C21  C22   109.30  3.000
 BUJ  H212  C21  C20   109.36  3.000
 BUJ  H211  C21  C20   109.31  3.000
 BUJ  C22   C21  C20   113.33  3.000
 BUJ  H222  C22  H221  105.97  3.000
 BUJ  H222  C22  C23   109.32  3.000
 BUJ  H221  C22  C23   109.35  3.000
 BUJ  H222  C22  C21   109.30  3.000
 BUJ  H221  C22  C21   109.31  3.000
 BUJ  C23   C22  C21   113.31  3.000
 BUJ  H232  C23  H231  105.97  3.000
 BUJ  H232  C23  C24   109.34  3.000
 BUJ  H231  C23  C24   109.30  3.000
 BUJ  H232  C23  C22   109.38  3.000
 BUJ  H231  C23  C22   109.32  3.000
 BUJ  C24   C23  C22   113.28  3.000
 BUJ  H242  C24  H241  105.96  3.000
 BUJ  H242  C24  C25   109.31  3.000
 BUJ  H241  C24  C25   109.35  3.000
 BUJ  H242  C24  C23   109.29  3.000
 BUJ  H241  C24  C23   109.31  3.000
 BUJ  C25   C24  C23   113.35  3.000
 BUJ  H252  C25  H251  105.97  3.000
 BUJ  H252  C25  C26   109.35  3.000
 BUJ  H251  C25  C26   109.31  3.000
 BUJ  H252  C25  C24   109.38  3.000
 BUJ  H251  C25  C24   109.32  3.000
 BUJ  C26   C25  C24   113.25  3.000
 BUJ  H262  C26  H261  105.95  3.000
 BUJ  H262  C26  C27   109.23  3.000
 BUJ  H261  C26  C27   109.28  3.000
 BUJ  H262  C26  C25   109.32  3.000
 BUJ  H261  C26  C25   109.37  3.000
 BUJ  C27   C26  C25   113.41  3.000
 BUJ  H272  C27  H271  106.02  3.000
 BUJ  H272  C27  C28   109.64  3.000
 BUJ  H271  C27  C28   109.52  3.000
 BUJ  H272  C27  C26   109.32  3.000
 BUJ  H271  C27  C26   109.28  3.000
 BUJ  C28   C27  C26   112.83  3.000
 BUJ  H283  C28  H282  107.45  3.000
 BUJ  H283  C28  H281  107.57  3.000
 BUJ  H282  C28  H281  107.62  3.000
 BUJ  H283  C28  C27   111.08  3.000
 BUJ  H282  C28  C27   111.23  3.000
 BUJ  H281  C28  C27   111.69  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
 BUJ  CONST_01  O9    C5   N2   C1      0.00   0.0  0
 BUJ  CONST_02  C8    C5   N2   C1    180.00   0.0  0
 BUJ  CONST_03  H2    N2   C5   O9    180.00   0.0  0
 BUJ  Var_01    C1    C4   C7   O14    23.20  30.0  2
 BUJ  Var_02    C10   N6   C3   C1    -53.81  30.0  3
 BUJ  Var_03    C15   C8   C5   N2   -178.33  30.0  1
 BUJ  Var_04    C16   C15  C8   C5   -179.74  30.0  2
 BUJ  Var_05    C17   C16  C15  C8    179.71  30.0  1
 BUJ  Var_06    C18   C17  C16  C15   179.96  30.0  2
 BUJ  Var_07    C19   C18  C17  C16   179.68  30.0  2
 BUJ  Var_08    C20   C19  C18  C17  -180.00  30.0  1
 BUJ  Var_09    C21   C20  C19  C18   179.78  30.0  2
 BUJ  Var_10    C22   C21  C20  C19  -179.97  30.0  1
 BUJ  Var_11    C23   C22  C21  C20   179.75  30.0  2
 BUJ  Var_12    C24   C23  C22  C21  -179.91  30.0  1
 BUJ  Var_13    C25   C24  C23  C22   179.63  30.0  2
 BUJ  Var_14    C26   C25  C24  C23  -179.90  30.0  1
 BUJ  Var_15    C27   C26  C25  C24   179.46  30.0  1
 BUJ  Var_16    C28   C27  C26  C25  -179.83  30.0  1
 BUJ  Var_17    H101  C10  N6   C3     68.88  30.0  3
 BUJ  Var_18    H121  C12  N6   C3     51.35  30.0  3
 BUJ  Var_19    H111  C11  N6   C3     60.84  30.0  3
 BUJ  Var_20    H281  C28  C27  C26   179.30  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
 BUJ  chir_01  C1  C3  N2  C4  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
 BUJ  plan-1  C1   0.020
 BUJ  plan-1  N2   0.020
 BUJ  plan-1  C5   0.020
 BUJ  plan-1  O9   0.020
 BUJ  plan-1  C8   0.020
 BUJ  plan-1  H2   0.020
 BUJ  plan-2  O14  0.020
 BUJ  plan-2  C7   0.020
 BUJ  plan-2  O13  0.020
 BUJ  plan-2  C4   0.020

