# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 22:55:50 2022
#   Inital geometry file: a 152 line input string
#   Ligand name: methyl N-{(2S,3R)-3-amino-2-hydroxy-3-[4-(1-methylethyl)phenyl]propanoyl}-L-alanyl-D-leucinate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](O)[C@H](N)c1ccc(cc1)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
 U16  U16  'methyl N-{(2S,3R)-3-amino-2-hydroxy-3-[4-(1-methylethyl)phenyl]propanoyl}-L-alanyl-D-leucinate'  ligand  65  30  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_U16
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
 U16  O31   O  O     0  -0.496   0.4394  -2.7288  -1.8843
 U16  C25   C  C     0   0.525   0.6542  -2.0248  -0.9053
 U16  C23   C  CH1   0  -0.059   2.0906  -1.6839  -0.5082
 U16  C11   C  CH1   0  -0.194   2.3493  -0.1797  -0.7201
 U16  C7    C  CR6   0   0.135   3.7494   0.1707  -0.2559
 U16  C3    C  CR16  0  -0.307   4.8360   0.1929  -1.1244
 U16  C6    C  CR16  0  -0.298   6.1094   0.4987  -0.6669
 U16  C5    C  CR6   0   0.158   6.3445   0.7919   0.6753
 U16  C9    C  CH1   0  -0.326   7.7255   1.1413   1.1791
 U16  C14   C  CH3   0  -0.644   8.7114  -0.0088   0.9755
 U16  C15   C  CH3   0  -0.643   8.2482   2.4298   0.5429
 U16  C2    C  CR16  0  -0.319   5.2557   0.7651   1.5419
 U16  C4    C  CR16  0  -0.291   3.9808   0.4608   1.0845
 U16  N24   N  NH2   0  -0.790   2.0151   0.1622  -2.0865
 U16  O27   O  OH1   0  -0.664   2.9701  -2.4590  -1.2672
 U16  N32   N  NH1   0  -0.634  -0.3002  -1.5131  -0.1270
 U16  C33   C  CH1   0  -0.210  -1.7104  -1.7025  -0.3600
 U16  C37   C  CH3   0  -0.652  -2.2165  -3.0299   0.2102
 U16  C36   C  C     0   0.565  -2.4543  -0.5363   0.2825
 U16  O41   O  O     0  -0.481  -1.9333   0.1821   1.1208
 U16  N42   N  NH1   0  -0.629  -3.7317  -0.4113  -0.1048
 U16  C43   C  CH1   0  -0.221  -4.5979   0.6182   0.3995
 U16  C45   C  CH2   0  -0.441  -6.0666   0.2052   0.2488
 U16  C49   C  CH1   0  -0.234  -6.4306  -1.0936   0.9724
 U16  C52   C  CH3   0  -0.663  -6.1495  -1.0162   2.4690
 U16  C53   C  CH3   0  -0.652  -7.8984  -1.4208   0.7150
 U16  C47   C  C     0   0.614  -4.3290   1.9332  -0.3203
 U16  O60   O  O     0  -0.438  -3.6618   2.0444  -1.3151
 U16  O61   O  O2    0  -0.452  -4.9376   2.9381   0.2858
 U16  C62   C  CH3   0  -0.424  -4.8159   4.2368  -0.2985
 U16  H23   H  HCH1  0   0.263   2.2242  -1.9109   0.5572
 U16  H11   H  HCH1  0   0.254   1.6526   0.3599  -0.0695
 U16  H3    H  HCR6  0   0.232   4.6960  -0.0140  -2.1779
 U16  H6    H  HCR6  0   0.242   6.9281   0.5089  -1.3769
 U16  H9    H  HCH1  0   0.238   7.6410   1.3168   2.2561
 U16  H141  H  HCH3  0   0.230   8.3641  -0.9220   1.4602
 U16  H142  H  HCH3  0   0.218   8.8581  -0.2280  -0.0838
 U16  H143  H  HCH3  0   0.229   9.6861   0.2448   1.3961
 U16  H151  H  HCH3  0   0.230   7.5587   3.2598   0.7020
 U16  H152  H  HCH3  0   0.229   9.2109   2.7052   0.9765
 U16  H153  H  HCH3  0   0.218   8.3928   2.3166  -0.5334
 U16  H2    H  HCR6  0   0.245   5.4053   0.9919   2.5914
 U16  H4    H  HCR6  0   0.242   3.1527   0.4567   1.7851
 U16  H241  H  HNH2  0   0.357   2.2158   1.1387  -2.2602
 U16  H242  H  HNH2  0   0.348   2.5800  -0.3669  -2.7388
 U16  HO27  H  HOH1  0   0.447   2.4383  -2.8799  -1.9595
 U16  HN32  H  HNH1  0   0.403  -0.0444  -0.9816   0.6926
 U16  H33   H  HCH1  0   0.287  -1.8939  -1.6833  -1.4371
 U16  H371  H  HCH3  0   0.239  -2.0647  -3.0714   1.2889
 U16  H372  H  HCH3  0   0.241  -3.2784  -3.1671   0.0081
 U16  H373  H  HCH3  0   0.254  -1.6803  -3.8600  -0.2464
 U16  HN42  H  HNH1  0   0.410  -4.0554  -0.9537  -0.8914
 U16  H43   H  HCH1  0   0.292  -4.3795   0.7740   1.4585
 U16  H451  H  HCH2  0   0.252  -6.6934   1.0132   0.6339
 U16  H452  H  HCH2  0   0.248  -6.3048   0.1078  -0.8157
 U16  H49   H  HCH1  0   0.225  -5.8313  -1.9093   0.5544
 U16  H521  H  HCH3  0   0.219  -6.7012  -0.1915   2.9269
 U16  H522  H  HCH3  0   0.234  -6.4556  -1.9371   2.9676
 U16  H523  H  HCH3  0   0.229  -5.0904  -0.8701   2.6858
 U16  H531  H  HCH3  0   0.227  -8.1059  -1.5154  -0.3522
 U16  H532  H  HCH3  0   0.230  -8.1782  -2.3607   1.1924
 U16  H533  H  HCH3  0   0.216  -8.5507  -0.6400   1.1135
 U16  H621  H  HCH3  0   0.242  -3.7764   4.5620  -0.3279
 U16  H622  H  HCH3  0   0.242  -5.2297   4.2578  -1.3061
 U16  H623  H  HCH3  0   0.254  -5.3855   4.9054   0.3396

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
 U16  O31  C25   double    1.225  0.020  1.225
 U16  C25  C23   single    1.529  0.020  1.529
 U16  C25  N32   single    1.334  0.020  1.334
 U16  C23  C11   single    1.541  0.020  1.541
 U16  C23  O27   single    1.397  0.020  1.397
 U16  C23  H23   single    0.970  0.020  1.090
 U16  C11  C7    single    1.516  0.020  1.516
 U16  C11  N24   single    1.448  0.020  1.448
 U16  C11  H11   single    0.970  0.020  1.090
 U16  C7   C3    aromatic  1.391  0.020  1.391
 U16  C7   C4    aromatic  1.391  0.020  1.391
 U16  C3   C6    aromatic  1.387  0.020  1.387
 U16  C3   H3    single    0.930  0.020  1.080
 U16  C6   C5    aromatic  1.394  0.020  1.394
 U16  C6   H6    single    0.930  0.020  1.080
 U16  C5   C9    single    1.511  0.020  1.511
 U16  C5   C2    aromatic  1.392  0.020  1.392
 U16  C9   C14   single    1.528  0.020  1.528
 U16  C9   C15   single    1.529  0.020  1.529
 U16  C9   H9    single    0.970  0.020  1.090
 U16  C14  H141  single    0.970  0.020  1.090
 U16  C14  H142  single    0.970  0.020  1.090
 U16  C14  H143  single    0.970  0.020  1.090
 U16  C15  H151  single    0.970  0.020  1.090
 U16  C15  H152  single    0.970  0.020  1.090
 U16  C15  H153  single    0.970  0.020  1.090
 U16  C2   C4    aromatic  1.388  0.020  1.388
 U16  C2   H2    single    0.930  0.020  1.080
 U16  C4   H4    single    0.930  0.020  1.080
 U16  N24  H241  single    0.890  0.020  1.040
 U16  N24  H242  single    0.890  0.020  1.040
 U16  O27  HO27  single    0.850  0.020  0.980
 U16  N32  C33   single    1.442  0.020  1.442
 U16  N32  HN32  single    0.860  0.020  1.020
 U16  C33  C37   single    1.531  0.020  1.531
 U16  C33  C36   single    1.525  0.020  1.525
 U16  C33  H33   single    0.970  0.020  1.090
 U16  C37  H371  single    0.970  0.020  1.090
 U16  C37  H372  single    0.970  0.020  1.090
 U16  C37  H373  single    0.970  0.020  1.090
 U16  C36  O41   double    1.221  0.020  1.221
 U16  C36  N42   single    1.341  0.020  1.341
 U16  N42  C43   single    1.437  0.020  1.437
 U16  N42  HN42  single    0.860  0.020  1.020
 U16  C43  C45   single    1.533  0.020  1.533
 U16  C43  C47   single    1.523  0.020  1.523
 U16  C43  H43   single    0.970  0.020  1.090
 U16  C45  C49   single    1.531  0.020  1.531
 U16  C45  H451  single    0.970  0.020  1.090
 U16  C45  H452  single    0.970  0.020  1.090
 U16  C49  C52   single    1.525  0.020  1.525
 U16  C49  C53   single    1.526  0.020  1.526
 U16  C49  H49   single    0.970  0.020  1.090
 U16  C52  H521  single    0.970  0.020  1.090
 U16  C52  H522  single    0.970  0.020  1.090
 U16  C52  H523  single    0.970  0.020  1.090
 U16  C53  H531  single    0.970  0.020  1.090
 U16  C53  H532  single    0.970  0.020  1.090
 U16  C53  H533  single    0.970  0.020  1.090
 U16  C47  O60   double    1.203  0.020  1.203
 U16  C47  O61   single    1.322  0.020  1.322
 U16  O61  C62   single    1.429  0.020  1.429
 U16  C62  H621  single    0.970  0.020  1.090
 U16  C62  H622  single    0.970  0.020  1.090
 U16  C62  H623  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
 U16  N32   C25  C23   115.80  3.000
 U16  N32   C25  O31   124.16  3.000
 U16  C23   C25  O31   120.04  3.000
 U16  H23   C23  O27   109.64  3.000
 U16  H23   C23  C11   108.36  3.000
 U16  O27   C23  C11   111.17  3.000
 U16  H23   C23  C25   108.69  3.000
 U16  O27   C23  C25   109.07  3.000
 U16  C11   C23  C25   109.86  3.000
 U16  H11   C11  N24   107.30  3.000
 U16  H11   C11  C7    106.96  3.000
 U16  N24   C11  C7    116.59  3.000
 U16  H11   C11  C23   107.00  3.000
 U16  N24   C11  C23   108.76  3.000
 U16  C7    C11  C23   109.79  3.000
 U16  C4    C7   C3    117.93  3.000
 U16  C4    C7   C11   119.80  3.000
 U16  C3    C7   C11   122.26  3.000
 U16  H3    C3   C6    118.80  3.000
 U16  H3    C3   C7    120.23  3.000
 U16  C6    C3   C7    120.97  3.000
 U16  H6    C6   C5    120.10  3.000
 U16  H6    C6   C3    118.65  3.000
 U16  C5    C6   C3    121.25  3.000
 U16  C2    C5   C9    120.79  3.000
 U16  C2    C5   C6    117.62  3.000
 U16  C9    C5   C6    121.59  3.000
 U16  H9    C9   C15   107.50  3.000
 U16  H9    C9   C14   107.55  3.000
 U16  C15   C9   C14   110.98  3.000
 U16  H9    C9   C5    107.13  3.000
 U16  C15   C9   C5    111.63  3.000
 U16  C14   C9   C5    111.78  3.000
 U16  H143  C14  H142  107.49  3.000
 U16  H143  C14  H141  107.91  3.000
 U16  H142  C14  H141  107.81  3.000
 U16  H143  C14  C9    110.48  3.000
 U16  H142  C14  C9    111.54  3.000
 U16  H141  C14  C9    111.43  3.000
 U16  H153  C15  H152  107.52  3.000
 U16  H153  C15  H151  107.84  3.000
 U16  H152  C15  H151  107.92  3.000
 U16  H153  C15  C9    111.60  3.000
 U16  H152  C15  C9    110.43  3.000
 U16  H151  C15  C9    111.37  3.000
 U16  H2    C2   C4    119.44  3.000
 U16  H2    C2   C5    119.39  3.000
 U16  C4    C2   C5    121.17  3.000
 U16  H4    C4   C2    119.29  3.000
 U16  H4    C4   C7    119.64  3.000
 U16  C2    C4   C7    121.07  3.000
 U16  H242  N24  H241  106.44  3.000
 U16  H242  N24  C11   110.85  3.000
 U16  H241  N24  C11   110.14  3.000
 U16  HO27  O27  C23   106.48  3.000
 U16  HN32  N32  C33   116.62  3.000
 U16  HN32  N32  C25   119.62  3.000
 U16  C33   N32  C25   123.73  3.000
 U16  H33   C33  C36   108.66  3.000
 U16  H33   C33  C37   109.08  3.000
 U16  C36   C33  C37   110.17  3.000
 U16  H33   C33  N32   108.73  3.000
 U16  C36   C33  N32   107.97  3.000
 U16  C37   C33  N32   112.16  3.000
 U16  H373  C37  H372  107.84  3.000
 U16  H373  C37  H371  108.51  3.000
 U16  H372  C37  H371  108.33  3.000
 U16  H373  C37  C33   110.01  3.000
 U16  H372  C37  C33   111.24  3.000
 U16  H371  C37  C33   110.83  3.000
 U16  N42   C36  O41   123.38  3.000
 U16  N42   C36  C33   114.48  3.000
 U16  O41   C36  C33   122.08  3.000
 U16  HN42  N42  C43   117.73  3.000
 U16  HN42  N42  C36   118.75  3.000
 U16  C43   N42  C36   122.67  3.000
 U16  H43   C43  C47   107.44  3.000
 U16  H43   C43  C45   108.98  3.000
 U16  C47   C43  C45   110.82  3.000
 U16  H43   C43  N42   108.77  3.000
 U16  C47   C43  N42   110.26  3.000
 U16  C45   C43  N42   110.49  3.000
 U16  H452  C45  H451  106.47  3.000
 U16  H452  C45  C49   109.41  3.000
 U16  H451  C45  C49   108.93  3.000
 U16  H452  C45  C43   109.14  3.000
 U16  H451  C45  C43   108.40  3.000
 U16  C49   C45  C43   114.20  3.000
 U16  H49   C49  C53   107.59  3.000
 U16  H49   C49  C52   108.16  3.000
 U16  C53   C49  C52   110.72  3.000
 U16  H49   C49  C45   108.75  3.000
 U16  C53   C49  C45   109.33  3.000
 U16  C52   C49  C45   112.15  3.000
 U16  H523  C52  H522  107.13  3.000
 U16  H523  C52  H521  107.80  3.000
 U16  H522  C52  H521  107.70  3.000
 U16  H523  C52  C49   112.39  3.000
 U16  H522  C52  C49   110.73  3.000
 U16  H521  C52  C49   110.88  3.000
 U16  H533  C53  H532  107.64  3.000
 U16  H533  C53  H531  107.76  3.000
 U16  H532  C53  H531  107.74  3.000
 U16  H533  C53  C49   111.07  3.000
 U16  H532  C53  C49   110.96  3.000
 U16  H531  C53  C49   111.50  3.000
 U16  O61   C47  O60   124.35  3.000
 U16  O61   C47  C43   111.00  3.000
 U16  O60   C47  C43   124.65  3.000
 U16  C62   O61  C47   117.65  3.000
 U16  H623  C62  H622  109.41  3.000
 U16  H623  C62  H621  109.42  3.000
 U16  H622  C62  H621  109.37  3.000
 U16  H623  C62  O61   105.94  3.000
 U16  H622  C62  O61   111.30  3.000
 U16  H621  C62  O61   111.32  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
 U16  CONST_01  C5    C6   C3   C7     0.00   0.0  0
 U16  CONST_02  C5    C2   C4   C7     0.00   0.0  0
 U16  CONST_03  C2    C4   C7   C3     0.00   0.0  0
 U16  CONST_04  C2    C5   C6   C3     0.00   0.0  0
 U16  CONST_05  C4    C7   C3   C6     0.00   0.0  0
 U16  CONST_06  C4    C2   C5   C6     0.00   0.0  0
 U16  CONST_07  C6    C3   C7   C11  180.00   0.0  0
 U16  CONST_08  C2    C4   C7   C11  180.00   0.0  0
 U16  CONST_09  C9    C5   C6   C3   180.00   0.0  0
 U16  CONST_10  C4    C2   C5   C9   180.00   0.0  0
 U16  CONST_11  H6    C6   C3   C7   180.00   0.0  0
 U16  CONST_12  H2    C2   C4   C7   180.00   0.0  0
 U16  CONST_13  H4    C4   C7   C3   180.00   0.0  0
 U16  CONST_14  H3    C3   C6   C5   180.00   0.0  0
 U16  CONST_15  C33   N32  C25  O31    0.00   0.0  0
 U16  CONST_16  C33   N32  C25  C23  180.00   0.0  0
 U16  CONST_17  C43   N42  C36  C33  180.00   0.0  0
 U16  CONST_18  C43   N42  C36  O41    0.00   0.0  0
 U16  CONST_19  HN32  N32  C25  O31  180.00   0.0  0
 U16  CONST_20  HN42  N42  C36  C33    0.00   0.0  0
 U16  Var_01    C14   C9   C5   C6   -61.93  30.0  2
 U16  Var_02    H141  C14  C9   C5   -56.89  30.0  3
 U16  Var_03    H151  C15  C9   C5    55.73  30.0  3
 U16  Var_04    C52   C49  C45  C43   58.50  30.0  3
 U16  Var_05    H521  C52  C49  C45   58.15  30.0  3
 U16  Var_06    H531  C53  C49  C45   58.03  30.0  3
 U16  Var_07    H621  C62  O61  C47  -61.53  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
 U16  chir_01  C23  C25  C11  O27  positiv
 U16  chir_02  C11  N24  C23  C7   negativ
 U16  chir_03  C33  N32  C37  C36  negativ
 U16  chir_04  C43  N42  C45  C47  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
 U16  plan-1  C11   0.020
 U16  plan-1  C7    0.020
 U16  plan-1  C3    0.020
 U16  plan-1  C6    0.020
 U16  plan-1  C5    0.020
 U16  plan-1  C9    0.020
 U16  plan-1  C2    0.020
 U16  plan-1  C4    0.020
 U16  plan-1  H3    0.020
 U16  plan-1  H6    0.020
 U16  plan-1  H2    0.020
 U16  plan-1  H4    0.020
 U16  plan-2  O31   0.020
 U16  plan-2  C25   0.020
 U16  plan-2  C23   0.020
 U16  plan-2  N32   0.020
 U16  plan-2  C33   0.020
 U16  plan-2  HN32  0.020
 U16  plan-3  C33   0.020
 U16  plan-3  C36   0.020
 U16  plan-3  O41   0.020
 U16  plan-3  N42   0.020
 U16  plan-3  C43   0.020
 U16  plan-3  HN42  0.020
 U16  plan-4  C43   0.020
 U16  plan-4  C47   0.020
 U16  plan-4  O60   0.020
 U16  plan-4  O61   0.020

