# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 03:46:10 2020
#   Inital geometry file: a 76 line input string
#   Ligand name: (2S)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(CO)[C@H](O)C(=O)NCCCO
#
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
 MV2  MV2  (2S)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide  ligand  33  14  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MV2
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
 MV2  C    C  CH2   0  -0.137  -4.8246  -0.1200   0.2834
 MV2  N    N  NH1   0  -0.632  -1.0881  -0.0034  -0.2786
 MV2  O    O  OH1   0  -0.672  -5.7829   0.9146   0.2952
 MV2  C1   C  CT    0  -0.199   2.3719  -0.0614   0.2458
 MV2  C2   C  CH2   0  -0.107   3.5825   0.7269  -0.2824
 MV2  O2   O  OH1   0  -0.671   4.6316   0.6691   0.6553
 MV2  C3   C  CH3   0  -0.641   2.7965  -1.5134   0.4827
 MV2  C4   C  CH3   0  -0.667   1.8657   0.5342   1.5632
 MV2  C5   C  CH1   0  -0.028   1.2796   0.0211  -0.8542
 MV2  O5   O  OH1   0  -0.664   0.9884   1.3469  -1.2382
 MV2  C6   C  C     0   0.519   0.0001  -0.7472  -0.4999
 MV2  O6   O  O     0  -0.499  -0.0145  -1.9710  -0.4454
 MV2  C8   C  CH2   0  -0.243  -2.3824  -0.5877   0.0004
 MV2  C9   C  CH2   0  -0.510  -3.4587   0.4847   0.0219
 MV2  H    H  HCH2  0   0.193  -4.8061  -0.6608   1.2393
 MV2  HA   H  HCH2  0   0.195  -5.0452  -0.8630  -0.4944
 MV2  HN   H  HNH1  0   0.397  -1.0318   0.9898  -0.4343
 MV2  HO   H  HOH1  0   0.454  -6.6492   0.5186   0.4238
 MV2  H2   H  HCH2  0   0.198   3.8835   0.2908  -1.2466
 MV2  H2A  H  HCH2  0   0.202   3.3020   1.7679  -0.4775
 MV2  HO2  H  HOH1  0   0.457   5.3449   1.2291   0.3373
 MV2  H3   H  HCH3  0   0.231   3.6572  -1.5457   1.1495
 MV2  H3A  H  HCH3  0   0.237   2.0043  -2.0984   0.9429
 MV2  H3B  H  HCH3  0   0.222   3.0781  -2.0061  -0.4504
 MV2  H4   H  HCH3  0   0.220   1.5660   1.5825   1.4788
 MV2  H4A  H  HCH3  0   0.239   1.0092  -0.0250   1.9427
 MV2  H4B  H  HCH3  0   0.250   2.6418   0.4932   2.3261
 MV2  H5   H  HCH1  0   0.261   1.6754  -0.4733  -1.7493
 MV2  HO5  H  HOH1  0   0.454   1.0498   1.9324  -0.4757
 MV2  H8   H  HCH2  0   0.233  -2.6176  -1.3382  -0.7596
 MV2  H8A  H  HCH2  0   0.234  -2.3559  -1.1108   0.9609
 MV2  H9   H  HCH2  0   0.238  -3.4710   1.0117  -0.9371
 MV2  H9A  H  HCH2  0   0.239  -3.2316   1.2220   0.7977

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
 MV2  C   O    single  1.410  0.020  1.410
 MV2  C   C9   single  1.517  0.020  1.517
 MV2  N   C6   single  1.337  0.020  1.337
 MV2  N   C8   single  1.447  0.020  1.447
 MV2  C1  C2   single  1.538  0.020  1.538
 MV2  C1  C3   single  1.531  0.020  1.531
 MV2  C1  C4   single  1.532  0.020  1.532
 MV2  C1  C5   single  1.552  0.020  1.552
 MV2  C2  O2   single  1.408  0.020  1.408
 MV2  C5  O5   single  1.411  0.020  1.411
 MV2  C5  C6   single  1.534  0.020  1.534
 MV2  C6  O6   double  1.225  0.020  1.225
 MV2  C8  C9   single  1.520  0.020  1.520
 MV2  C   H    single  0.970  0.020  1.090
 MV2  C   HA   single  0.970  0.020  1.090
 MV2  N   HN   single  0.860  0.020  1.020
 MV2  O   HO   single  0.850  0.020  0.980
 MV2  C2  H2   single  0.970  0.020  1.090
 MV2  C2  H2A  single  0.970  0.020  1.090
 MV2  O2  HO2  single  0.850  0.020  0.980
 MV2  C3  H3   single  0.970  0.020  1.090
 MV2  C3  H3A  single  0.970  0.020  1.090
 MV2  C3  H3B  single  0.970  0.020  1.090
 MV2  C4  H4   single  0.970  0.020  1.090
 MV2  C4  H4A  single  0.970  0.020  1.090
 MV2  C4  H4B  single  0.970  0.020  1.090
 MV2  C5  H5   single  0.970  0.020  1.090
 MV2  O5  HO5  single  0.850  0.020  0.980
 MV2  C8  H8   single  0.970  0.020  1.090
 MV2  C8  H8A  single  0.970  0.020  1.090
 MV2  C9  H9   single  0.970  0.020  1.090
 MV2  C9  H9A  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
 MV2  HA   C   H    106.66  3.000
 MV2  HA   C   C9   109.18  3.000
 MV2  H    C   C9   109.34  3.000
 MV2  HA   C   O    111.46  3.000
 MV2  H    C   O    111.43  3.000
 MV2  C9   C   O    108.72  3.000
 MV2  HN   N   C8   118.57  3.000
 MV2  HN   N   C6   118.54  3.000
 MV2  C8   N   C6   122.37  3.000
 MV2  HO   O   C    108.13  3.000
 MV2  C5   C1  C4   110.87  3.000
 MV2  C5   C1  C3   110.80  3.000
 MV2  C4   C1  C3   109.10  3.000
 MV2  C5   C1  C2   106.46  3.000
 MV2  C4   C1  C2   110.86  3.000
 MV2  C3   C1  C2   108.72  3.000
 MV2  H2A  C2  H2   106.89  3.000
 MV2  H2A  C2  O2   110.38  3.000
 MV2  H2   C2  O2   111.31  3.000
 MV2  H2A  C2  C1   110.28  3.000
 MV2  H2   C2  C1   108.25  3.000
 MV2  O2   C2  C1   109.67  3.000
 MV2  HO2  O2  C2   107.98  3.000
 MV2  H3B  C3  H3A  107.87  3.000
 MV2  H3B  C3  H3   107.81  3.000
 MV2  H3A  C3  H3   107.50  3.000
 MV2  H3B  C3  C1   111.53  3.000
 MV2  H3A  C3  C1   111.95  3.000
 MV2  H3   C3  C1   109.99  3.000
 MV2  H4B  C4  H4A  107.25  3.000
 MV2  H4B  C4  H4   106.59  3.000
 MV2  H4A  C4  H4   107.64  3.000
 MV2  H4B  C4  C1   110.63  3.000
 MV2  H4A  C4  C1   111.06  3.000
 MV2  H4   C4  C1   113.38  3.000
 MV2  H5   C5  C6   105.30  3.000
 MV2  H5   C5  O5   106.02  3.000
 MV2  C6   C5  O5   111.19  3.000
 MV2  H5   C5  C1   107.49  3.000
 MV2  C6   C5  C1   113.37  3.000
 MV2  O5   C5  C1   112.83  3.000
 MV2  HO5  O5  C5   110.04  3.000
 MV2  O6   C6  C5   121.37  3.000
 MV2  O6   C6  N    122.61  3.000
 MV2  C5   C6  N    116.02  3.000
 MV2  H8A  C8  H8   106.70  3.000
 MV2  H8A  C8  C9   110.01  3.000
 MV2  H8   C8  C9   109.99  3.000
 MV2  H8A  C8  N    109.91  3.000
 MV2  H8   C8  N    109.60  3.000
 MV2  C9   C8  N    110.56  3.000
 MV2  H9A  C9  H9   107.41  3.000
 MV2  H9A  C9  C8   109.79  3.000
 MV2  H9   C9  C8   109.60  3.000
 MV2  H9A  C9  C    109.48  3.000
 MV2  H9   C9  C    109.45  3.000
 MV2  C8   C9  C    111.04  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
 MV2  CONST_01  C8  N   C6  C5   180.00   0.0  0
 MV2  CONST_02  C8  N   C6  O6     0.00   0.0  0
 MV2  CONST_03  HN  N   C6  C5     0.00   0.0  0
 MV2  Var_01    N   C8  C9  C    178.76  30.0  1
 MV2  Var_02    C8  C9  C   O    179.91  30.0  3
 MV2  Var_03    C3  C1  C2  O2   -59.21  30.0  2
 MV2  Var_04    C9  C8  N   C6  -172.34  30.0  3
 MV2  Var_05    H3  C3  C1  C2    55.33  30.0  3
 MV2  Var_06    H4  C4  C1  C2    58.87  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
 MV2  chir_01  C5  C1  O5  C6  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
 MV2  plan-1  N   0.020
 MV2  plan-1  C5  0.020
 MV2  plan-1  C6  0.020
 MV2  plan-1  O6  0.020
 MV2  plan-1  C8  0.020
 MV2  plan-1  HN  0.020

