# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Nov 14 08:24:31 2022
#   Inital geometry file: a 120 line input string
#   Ligand name: (2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxo-butan-2-yl]-N',3-dihydroxy-2-(2-methylpropyl)butanediamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(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
 097  097  "(2S,3R)-N~4~-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)propyl]-N~1~,2-dihydroxy-3-(2-methylpropyl)butanediamide"  ligand  52  23  .  2022-11-14  2022-11-14
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_097
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
 097  N1    N  NH1   0  -0.640   1.1489  -0.2566  -0.3362
 097  C2    C  CH3   0  -0.680  -2.2835   2.2909   1.8057
 097  O2    O  O     0  -0.494   3.3261   0.9541  -1.5687
 097  C4    C  C     0   0.608   0.0424  -0.1744   0.4234
 097  O3    O  OH1   0  -0.538  -5.7383   0.4286  -0.6691
 097  C5    C  CH1   0  -0.179   2.4802  -0.4635   0.1801
 097  C6    C  CT    0  -0.088   3.0066  -1.8976  -0.1138
 097  C8    C  CH3   0  -0.652   2.9525  -2.2329  -1.6048
 097  C9    C  CH3   0  -0.658   4.4462  -2.0272   0.3858
 097  C10   C  C     0   0.562   3.3787   0.6312  -0.3886
 097  C11   C  CH3   0  -0.515   5.1577   2.2270   0.0999
 097  N3    N  NH1   0  -0.372  -4.6145   0.0874   0.0161
 097  O4    O  O     0  -0.471  -3.7234  -1.0930  -1.6963
 097  C13   C  CH1   0  -0.059  -2.3683  -0.7559   0.2514
 097  O5    O  OH1   0  -0.651  -2.0217  -2.1161   0.2970
 097  C14   C  CH1   0  -0.447  -1.2354   0.0731  -0.3645
 097  C15   C  CH2   0  -0.416  -1.4925   1.5850  -0.5345
 097  C1    C  CH1   0  -0.237  -1.3030   2.5247   0.6616
 097  C3    C  CH3   0  -0.651  -1.4224   3.9654   0.1689
 097  O1    O  O     0  -0.491   0.0536  -0.2607   1.6416
 097  C7    C  CH3   0  -0.644   2.1278  -2.8900   0.6516
 097  N2    N  NH1   0  -0.620   4.2088   1.2083   0.4851
 097  HN1   H  HNH1  0   0.398   1.0575  -0.1419  -1.3336
 097  H21   H  HCH3  0   0.238  -2.1706   1.3066   2.2563
 097  H22   H  HCH3  0   0.238  -2.1294   3.0253   2.5980
 097  H23   H  HCH3  0   0.208  -3.3160   2.4029   1.4639
 097  HO3   H  HOH1  0   0.482  -6.3987  -0.2456  -0.4600
 097  H5    H  HCH1  0   0.275   2.4237  -0.3548   1.2656
 097  H81   H  HCH3  0   0.235   3.5944  -1.5855  -2.2009
 097  H82   H  HCH3  0   0.231   3.2832  -3.2611  -1.7602
 097  H83   H  HCH3  0   0.222   1.9369  -2.1606  -1.9977
 097  H91   H  HCH3  0   0.228   4.5359  -1.7506   1.4391
 097  H92   H  HCH3  0   0.237   4.7822  -3.0612   0.2900
 097  H93   H  HCH3  0   0.234   5.1424  -1.4090  -0.1833
 097  H111  H  HCH3  0   0.240   5.9186   1.8365  -0.5771
 097  H112  H  HCH3  0   0.242   4.6623   3.0655  -0.3884
 097  H113  H  HCH3  0   0.252   5.6506   2.5933   0.9956
 097  HN3   H  HNH1  0   0.422  -4.4918   0.5536   0.9043
 097  HO5   H  HOH1  0   0.446  -1.9767  -2.4477  -0.6079
 097  H151  H  HCH2  0   0.247  -0.8194   1.9253  -1.3259
 097  H152  H  HCH2  0   0.237  -2.4981   1.7315  -0.9427
 097  H1    H  HCH1  0   0.225  -0.2880   2.3940   1.0499
 097  H31   H  HCH3  0   0.229  -1.2362   4.6741   0.9773
 097  H32   H  HCH3  0   0.226  -0.7090   4.1781  -0.6291
 097  H33   H  HCH3  0   0.216  -2.4250   4.1631  -0.2185
 097  H71   H  HCH3  0   0.231   1.0812  -2.8278   0.3510
 097  H72   H  HCH3  0   0.231   2.4630  -3.9107   0.4593
 097  H73   H  HCH3  0   0.226   2.1778  -2.7194   1.7287
 097  HN2   H  HNH1  0   0.407   4.2024   0.9038   1.4437
 097  H28   H  HCH1  0   0.264  -2.5489  -0.4524   1.2842
 097  H29   H  HCH1  0   0.270  -1.0982  -0.3148  -1.3809
 097  C12   C  C     0   0.497  -3.6353  -0.5988  -0.5853

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
 097  N1   C4    single  1.345  0.020  1.481
 097  N1   C5    single  1.443  0.020  1.462
 097  N1   HN1   single  0.860  0.020  1.020
 097  C2   C1    single  1.525  0.020  1.532
 097  C2   H21   single  0.970  0.020  1.090
 097  C2   H22   single  0.970  0.020  1.090
 097  C2   H23   single  0.970  0.020  1.090
 097  O2   C10   double  1.225  0.020  1.185
 097  C4   C14   single  1.521  0.020  1.536
 097  C4   O1    double  1.221  0.020  1.193
 097  O3   N3    single  1.360  0.020  1.414
 097  O3   HO3   single  0.850  0.020  0.980
 097  C5   C6    single  1.556  0.020  1.530
 097  C5   C10   single  1.526  0.020  1.526
 097  C5   H5    single  0.970  0.020  1.090
 097  C6   C8    single  1.529  0.020  1.534
 097  C6   C9    single  1.529  0.020  1.534
 097  C6   C7    single  1.531  0.020  1.528
 097  C8   H81   single  0.970  0.020  1.090
 097  C8   H82   single  0.970  0.020  1.090
 097  C8   H83   single  0.970  0.020  1.090
 097  C9   H91   single  0.970  0.020  1.090
 097  C9   H92   single  0.970  0.020  1.090
 097  C9   H93   single  0.970  0.020  1.090
 097  C10  N2    single  1.336  0.020  1.466
 097  C11  N2    single  1.444  0.020  1.464
 097  C11  H111  single  0.970  0.020  1.090
 097  C11  H112  single  0.970  0.020  1.090
 097  C11  H113  single  0.970  0.020  1.090
 097  N3   C12   single  1.338  0.020  1.462
 097  N3   HN3   single  0.860  0.020  1.020
 097  C12  O4    double  1.219  0.020  1.186
 097  C12  C13   single  1.527  0.020  1.530
 097  C13  O5    single  1.404  0.020  1.399
 097  C13  C14   single  1.533  0.020  1.524
 097  O5   HO5   single  0.850  0.020  0.980
 097  C14  C15   single  1.543  0.020  1.534
 097  C15  C1    single  1.533  0.020  1.551
 097  C15  H151  single  0.970  0.020  1.090
 097  C15  H152  single  0.970  0.020  1.090
 097  C1   C3    single  1.527  0.020  1.542
 097  C1   H1    single  0.970  0.020  1.090
 097  C3   H31   single  0.970  0.020  1.090
 097  C3   H32   single  0.970  0.020  1.090
 097  C3   H33   single  0.970  0.020  1.090
 097  C7   H71   single  0.970  0.020  1.090
 097  C7   H72   single  0.970  0.020  1.090
 097  C7   H73   single  0.970  0.020  1.090
 097  N2   HN2   single  0.860  0.020  1.020
 097  C13  H28   single  0.970  0.020  1.090
 097  C14  H29   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
 097  HN1   N1   C5    117.00  3.000
 097  HN1   N1   C4    118.51  3.000
 097  C5    N1   C4    124.47  3.000
 097  H23   C2   H22   106.95  3.000
 097  H23   C2   H21   108.66  3.000
 097  H22   C2   H21   107.06  3.000
 097  H23   C2   C1    110.91  3.000
 097  H22   C2   C1    110.54  3.000
 097  H21   C2   C1    112.49  3.000
 097  O1    C4   C14   122.39  3.000
 097  O1    C4   N1    123.48  3.000
 097  C14   C4   N1    114.11  3.000
 097  HO3   O3   N3    106.30  3.000
 097  H5    C5   C10   109.23  3.000
 097  H5    C5   C6    107.28  3.000
 097  C10   C5   C6    113.06  3.000
 097  H5    C5   N1    107.07  3.000
 097  C10   C5   N1    107.88  3.000
 097  C6    C5   N1    112.14  3.000
 097  C7    C6   C9    108.79  3.000
 097  C7    C6   C8    108.97  3.000
 097  C9    C6   C8    109.47  3.000
 097  C7    C6   C5    108.00  3.000
 097  C9    C6   C5    109.57  3.000
 097  C8    C6   C5    111.98  3.000
 097  H83   C8   H82   107.04  3.000
 097  H83   C8   H81   108.18  3.000
 097  H82   C8   H81   107.67  3.000
 097  H83   C8   C6    111.68  3.000
 097  H82   C8   C6    109.56  3.000
 097  H81   C8   C6    112.48  3.000
 097  H93   C9   H92   107.13  3.000
 097  H93   C9   H91   107.88  3.000
 097  H92   C9   H91   107.41  3.000
 097  H93   C9   C6    112.47  3.000
 097  H92   C9   C6    109.96  3.000
 097  H91   C9   C6    111.76  3.000
 097  N2    C10  C5    115.59  3.000
 097  N2    C10  O2    122.88  3.000
 097  C5    C10  O2    121.53  3.000
 097  H113  C11  H112  108.45  3.000
 097  H113  C11  H111  108.43  3.000
 097  H112  C11  H111  108.33  3.000
 097  H113  C11  N2    108.43  3.000
 097  H112  C11  N2    111.32  3.000
 097  H111  C11  N2    111.79  3.000
 097  HN3   N3   C12   122.87  3.000
 097  HN3   N3   O3    115.31  3.000
 097  C12   N3   O3    120.45  3.000
 097  H28   C13  C14   110.61  3.000
 097  H28   C13  O5    106.23  3.000
 097  C14   C13  O5    110.75  3.000
 097  H28   C13  C12   110.65  3.000
 097  C14   C13  C12   109.73  3.000
 097  O5    C13  C12   108.80  3.000
 097  HO5   O5   C13   108.30  3.000
 097  H29   C14  C15   105.39  3.000
 097  H29   C14  C13   105.88  3.000
 097  C15   C14  C13   116.80  3.000
 097  H29   C14  C4    108.50  3.000
 097  C15   C14  C4    110.88  3.000
 097  C13   C14  C4    108.95  3.000
 097  H152  C15  H151  104.71  3.000
 097  H152  C15  C1    108.81  3.000
 097  H151  C15  C1    107.34  3.000
 097  H152  C15  C14   108.98  3.000
 097  H151  C15  C14   106.39  3.000
 097  C1    C15  C14   119.61  3.000
 097  H1    C1   C3    107.42  3.000
 097  H1    C1   C15   108.56  3.000
 097  C3    C1   C15   108.47  3.000
 097  H1    C1   C2    108.17  3.000
 097  C3    C1   C2    109.66  3.000
 097  C15   C1   C2    114.33  3.000
 097  H33   C3   H32   107.77  3.000
 097  H33   C3   H31   107.56  3.000
 097  H32   C3   H31   107.67  3.000
 097  H33   C3   C1    110.90  3.000
 097  H32   C3   C1    111.63  3.000
 097  H31   C3   C1    111.12  3.000
 097  H73   C7   H72   107.81  3.000
 097  H73   C7   H71   107.87  3.000
 097  H72   C7   H71   107.42  3.000
 097  H73   C7   C6    111.46  3.000
 097  H72   C7   C6    110.00  3.000
 097  H71   C7   C6    112.10  3.000
 097  HN2   N2   C11   118.15  3.000
 097  HN2   N2   C10   119.24  3.000
 097  C11   N2   C10   122.57  3.000
 097  C13   C12  O4    121.18  3.000
 097  C13   C12  N3    114.43  3.000
 097  O4    C12  N3    124.37  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
 097  CONST_01  C11   N2   C10  O2      0.00   0.0  0
 097  CONST_02  O4    C12  N3   O3      0.00   0.0  0
 097  CONST_03  C13   C12  N3   O3    180.00   0.0  0
 097  CONST_04  C14   C4   N1   C5    180.00   0.0  0
 097  CONST_05  O1    C4   N1   C5      0.00   0.0  0
 097  CONST_06  C11   N2   C10  C5    180.00   0.0  0
 097  CONST_07  HN2   N2   C10  O2    180.00   0.0  0
 097  CONST_08  HN2   N2   C10  C5      0.00   0.0  0
 097  CONST_09  HN3   N3   C12  O4    180.00   0.0  0
 097  CONST_10  HN3   N3   C12  C13     0.00   0.0  0
 097  CONST_11  HN1   N1   C4   C14     0.00   0.0  0
 097  CONST_12  HN1   N1   C4   O1    180.00   0.0  0
 097  Var_01    C14   C15  C1   C2    -65.44  30.0  2
 097  Var_02    C3    C1   C15  C14   171.85  30.0  3
 097  Var_03    H151  C15  C1   C2    173.41  30.0  2
 097  Var_04    H152  C15  C1   C2     60.62  30.0  2
 097  Var_05    H31   C3   C1   C2     57.82  30.0  3
 097  Var_06    H32   C3   C1   C2    178.04  30.0  3
 097  Var_07    H33   C3   C1   C2    -61.77  30.0  3
 097  Var_08    H81   C8   C6   C5     63.05  30.0  3
 097  Var_09    H82   C8   C6   C5   -177.24  30.0  3
 097  Var_10    H83   C8   C6   C5    -58.82  30.0  3
 097  Var_11    H91   C9   C6   C5     54.20  30.0  3
 097  Var_12    H92   C9   C6   C5    173.40  30.0  3
 097  Var_13    H93   C9   C6   C5    -67.31  30.0  3
 097  Var_14    H71   C7   C6   C5     59.95  30.0  3
 097  Var_15    H72   C7   C6   C5    179.39  30.0  3
 097  Var_16    H73   C7   C6   C5    -61.08  30.0  3
 097  Var_17    H91   C9   C6   C8    177.36  30.0  3
 097  Var_18    H92   C9   C6   C8    -63.44  30.0  3
 097  Var_19    H93   C9   C6   C8     55.85  30.0  3
 097  Var_20    H71   C7   C6   C8    -61.92  30.0  3
 097  Var_21    H72   C7   C6   C8     57.53  30.0  3
 097  Var_22    H73   C7   C6   C8    177.05  30.0  3
 097  Var_23    H81   C8   C6   C9    -58.67  30.0  3
 097  Var_24    H82   C8   C6   C9     61.04  30.0  3
 097  Var_25    H83   C8   C6   C9    179.47  30.0  3
 097  Var_26    H71   C7   C6   C9    178.79  30.0  3
 097  Var_27    H72   C7   C6   C9    -61.76  30.0  3
 097  Var_28    H73   C7   C6   C9     57.76  30.0  3
 097  Var_29    H111  C11  N2   C10   -65.30  30.0  3
 097  Var_30    H112  C11  N2   C10    56.01  30.0  3
 097  Var_31    H113  C11  N2   C10   175.23  30.0  3
 097  Var_32    H1    C1   C15  C14    55.42  30.0  3
 097  Var_33    H21   C2   C1   C15    63.46  30.0  3
 097  Var_34    H22   C2   C1   C15  -176.92  30.0  3
 097  Var_35    H23   C2   C1   C15   -58.47  30.0  3
 097  Var_36    H31   C3   C1   C15  -176.68  30.0  3
 097  Var_37    H32   C3   C1   C15   -56.46  30.0  3
 097  Var_38    H33   C3   C1   C15    63.73  30.0  3
 097  Var_39    H21   C2   C1   C3   -174.48  30.0  3
 097  Var_40    H22   C2   C1   C3    -54.86  30.0  3
 097  Var_41    H23   C2   C1   C3     63.59  30.0  3
 097  Var_42    H151  C15  C1   C3     50.70  30.0  2
 097  Var_43    H152  C15  C1   C3    -62.09  30.0  2
 097  Var_44    H81   C8   C6   C7   -177.53  30.0  3
 097  Var_45    H82   C8   C6   C7    -57.82  30.0  3
 097  Var_46    H83   C8   C6   C7     60.60  30.0  3
 097  Var_47    H91   C9   C6   C7    -63.66  30.0  3
 097  Var_48    H92   C9   C6   C7     55.54  30.0  3
 097  Var_49    H93   C9   C6   C7    174.83  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
 097  chir_01  C5   N1   C6   C10  negativ
 097  chir_02  C13  O5   C12  C14  positiv
 097  chir_03  C14  C15  C13  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
 097  plan-1  N1   0.020
 097  plan-1  C4   0.020
 097  plan-1  C5   0.020
 097  plan-1  C14  0.020
 097  plan-1  O1   0.020
 097  plan-1  HN1  0.020
 097  plan-2  O2   0.020
 097  plan-2  C5   0.020
 097  plan-2  C10  0.020
 097  plan-2  C11  0.020
 097  plan-2  N2   0.020
 097  plan-2  HN2  0.020
 097  plan-3  O3   0.020
 097  plan-3  N3   0.020
 097  plan-3  O4   0.020
 097  plan-3  C13  0.020
 097  plan-3  HN3  0.020
 097  plan-3  C12  0.020

