# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 30 22:37:34 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: (2R,3S)-3-amino-5-methylhexane-1,2-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](N)[C@@H](O)CO
#
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
 2MJ  2MJ  (2R,3S)-3-amino-5-methylhexane-1,2-diol  ligand  27  10  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_2MJ
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
 2MJ  C13  C  CH1   0  -0.216  -2.5343  -0.0005   0.1556
 2MJ  C9   C  CH2   0  -0.163   2.5219  -0.6725  -0.0544
 2MJ  C1   C  CH1   0   0.003   1.3535   0.2713  -0.2840
 2MJ  O10  O  OH1   0  -0.664   1.6085   1.5569   0.2442
 2MJ  C11  C  CH1   0  -0.126   0.0306  -0.3248   0.2367
 2MJ  C12  C  CH2   0  -0.398  -1.1522   0.5055  -0.2565
 2MJ  C47  C  CH3   0  -0.654  -3.6112   0.9244  -0.4041
 2MJ  C19  C  CH3   0  -0.664  -2.7777  -1.4364  -0.2968
 2MJ  N20  N  NH2   0  -0.794  -0.0402  -0.4932   1.6804
 2MJ  H1   H  HCH1  0   0.212  -2.5963   0.0258   1.2476
 2MJ  H3   H  HCH2  0   0.183   2.6757  -0.8150   1.0254
 2MJ  H4   H  HCH2  0   0.199   2.2592  -1.6555  -0.4676
 2MJ  H5   H  HCH1  0   0.220   1.2468   0.4139  -1.3655
 2MJ  H6   H  HOH1  0   0.436   1.8163   1.4661   1.1803
 2MJ  H7   H  HCH1  0   0.224  -0.0524  -1.3246  -0.2033
 2MJ  H8   H  HCH2  0   0.210  -1.1044   0.5459  -1.3513
 2MJ  H9   H  HCH2  0   0.217  -1.0316   1.5386   0.0875
 2MJ  H10  H  HCH3  0   0.223  -4.6070   0.6185  -0.0786
 2MJ  H11  H  HCH3  0   0.221  -3.4611   1.9569  -0.0819
 2MJ  H12  H  HCH3  0   0.210  -3.6039   0.9159  -1.4972
 2MJ  H13  H  HCH3  0   0.209  -2.6546  -1.5320  -1.3792
 2MJ  H14  H  HCH3  0   0.228  -2.0904  -2.1362   0.1796
 2MJ  H15  H  HCH3  0   0.223  -3.7915  -1.7597  -0.0526
 2MJ  H16  H  HNH2  0   0.348   0.7008  -1.0915   2.0212
 2MJ  H45  H  HOH1  0   0.454   4.4104  -0.7288  -0.4723
 2MJ  H2   H  HNH2  0   0.333   0.0543   0.3961   2.1558
 2MJ  O1   O  OH1   0  -0.670   3.6746  -0.1410  -0.6643

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
 2MJ  C19  C13  single  1.525  0.020  1.525
 2MJ  N20  C11  single  1.455  0.020  1.455
 2MJ  C13  C47  single  1.526  0.020  1.526
 2MJ  C13  C12  single  1.528  0.020  1.528
 2MJ  C11  C12  single  1.527  0.020  1.527
 2MJ  C11  C1   single  1.542  0.020  1.542
 2MJ  C9   C1   single  1.519  0.020  1.519
 2MJ  C1   O10  single  1.413  0.020  1.413
 2MJ  C9   O1   single  1.408  0.020  1.408
 2MJ  C13  H1   single  0.970  0.020  1.090
 2MJ  C9   H3   single  0.970  0.020  1.090
 2MJ  C9   H4   single  0.970  0.020  1.090
 2MJ  C1   H5   single  0.970  0.020  1.090
 2MJ  O10  H6   single  0.850  0.020  0.980
 2MJ  C11  H7   single  0.970  0.020  1.090
 2MJ  C12  H8   single  0.970  0.020  1.090
 2MJ  C12  H9   single  0.970  0.020  1.090
 2MJ  C47  H10  single  0.970  0.020  1.090
 2MJ  C47  H11  single  0.970  0.020  1.090
 2MJ  C47  H12  single  0.970  0.020  1.090
 2MJ  C19  H13  single  0.970  0.020  1.090
 2MJ  C19  H14  single  0.970  0.020  1.090
 2MJ  C19  H15  single  0.970  0.020  1.090
 2MJ  N20  H16  single  0.890  0.020  1.040
 2MJ  O1   H45  single  0.850  0.020  0.980
 2MJ  N20  H2   single  0.890  0.020  1.040

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
 2MJ  H1   C13  C19  108.03  3.000
 2MJ  H1   C13  C47  108.15  3.000
 2MJ  C19  C13  C47  110.44  3.000
 2MJ  H1   C13  C12  108.20  3.000
 2MJ  C47  C13  C12  109.79  3.000
 2MJ  C19  C13  C12  112.09  3.000
 2MJ  H4   C9   H3   106.67  3.000
 2MJ  H4   C9   O1   111.76  3.000
 2MJ  H3   C9   O1   111.07  3.000
 2MJ  H4   C9   C1   108.38  3.000
 2MJ  H3   C9   C1   109.65  3.000
 2MJ  O1   C9   C1   109.24  3.000
 2MJ  H5   C1   C11  107.46  3.000
 2MJ  H5   C1   O10  105.55  3.000
 2MJ  C11  C1   O10  112.35  3.000
 2MJ  H5   C1   C9   107.75  3.000
 2MJ  O10  C1   C9   111.71  3.000
 2MJ  C11  C1   C9   111.63  3.000
 2MJ  H6   O10  C1   108.46  3.000
 2MJ  H7   C11  N20  106.81  3.000
 2MJ  H7   C11  C12  107.93  3.000
 2MJ  N20  C11  C12  110.22  3.000
 2MJ  H7   C11  C1   106.40  3.000
 2MJ  C12  C11  C1   110.20  3.000
 2MJ  N20  C11  C1   114.94  3.000
 2MJ  H9   C12  H8   105.90  3.000
 2MJ  H9   C12  C11  109.03  3.000
 2MJ  H8   C12  C11  107.98  3.000
 2MJ  H9   C12  C13  109.09  3.000
 2MJ  H8   C12  C13  108.71  3.000
 2MJ  C11  C12  C13  115.68  3.000
 2MJ  H12  C47  H11  107.55  3.000
 2MJ  H12  C47  H10  107.58  3.000
 2MJ  H11  C47  H10  107.61  3.000
 2MJ  H12  C47  C13  110.93  3.000
 2MJ  H11  C47  C13  111.58  3.000
 2MJ  H10  C47  C13  111.39  3.000
 2MJ  H15  C19  H14  107.31  3.000
 2MJ  H15  C19  H13  107.46  3.000
 2MJ  H14  C19  H13  107.79  3.000
 2MJ  H15  C19  C13  111.14  3.000
 2MJ  H14  C19  C13  111.96  3.000
 2MJ  H13  C19  C13  110.97  3.000
 2MJ  H2   N20  H16  107.03  3.000
 2MJ  H2   N20  C11  111.07  3.000
 2MJ  H16  N20  C11  111.53  3.000
 2MJ  H45  O1   C9   108.01  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
 2MJ  Var_01  C19  C13  C12  C11   -56.94  30.0  1
 2MJ  Var_02  H13  C19  C13  C12   -56.76  30.0  3
 2MJ  Var_03  H10  C47  C13  C12  -176.83  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
 2MJ  chir_01  C1   C11  C9   O10  positiv
 2MJ  chir_02  C11  N20  C12  C1   negativ

