# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 30 22:31:12 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: (3S)-5-methyl-1-(methylsulfonyl)hexan-3-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](N)CC[S](C)(=O)=O
#
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
 2M0  2M0  (3S)-5-methyl-1-(methylsulfonyl)hexan-3-amine  ligand  31  12  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2M0
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
 2M0  C26  C  CH2   0  -0.606  -1.2197   0.5457  -0.4055
 2M0  C28  C  CH1   0  -0.239   3.8311   0.0263   0.0538
 2M0  C41  C  CH2   0  -0.417  -0.0654  -0.1962   0.2498
 2M0  S42  S  S     0   1.193  -2.7867  -0.1756   0.0620
 2M0  O43  O  OS    0  -0.695  -2.8411  -1.5485  -0.4473
 2M0  O44  O  OS    0  -0.694  -2.9835   0.0193   1.5009
 2M0  C45  C  CH3   0  -0.786  -3.9917   0.8000  -0.8090
 2M0  C25  C  CH1   0  -0.108   1.2792   0.4398  -0.1080
 2M0  C27  C  CH2   0  -0.398   2.4192  -0.4474   0.3999
 2M0  C30  C  CH3   0  -0.649   4.8607  -0.9085   0.6818
 2M0  C29  C  CH3   0  -0.661   4.0509   0.1315  -1.4529
 2M0  N24  N  NH2   0  -0.789   1.3091   1.8104   0.3844
 2M0  H14  H  HCH2  0   0.298  -1.2393   1.5944  -0.1080
 2M0  H15  H  HCH2  0   0.291  -1.1603   0.4946  -1.4948
 2M0  H16  H  HCH1  0   0.207   3.9833   1.0206   0.4896
 2M0  H17  H  HCH2  0   0.241  -0.1851  -0.1960   1.3373
 2M0  H18  H  HCH2  0   0.249  -0.0642  -1.2395  -0.0711
 2M0  H19  H  HCH3  0   0.293  -3.8381   0.6969  -1.8807
 2M0  H20  H  HCH3  0   0.309  -4.9745   0.4191  -0.5352
 2M0  H21  H  HCH3  0   0.292  -3.9014   1.8417  -0.5101
 2M0  H22  H  HCH1  0   0.229   1.3384   0.4915  -1.2006
 2M0  H23  H  HCH2  0   0.209   2.2839  -1.4597   0.0009
 2M0  H24  H  HCH2  0   0.215   2.3289  -0.5359   1.4897
 2M0  H25  H  HCH3  0   0.224   5.8791  -0.5771   0.4717
 2M0  H26  H  HCH3  0   0.223   4.7437  -0.9579   1.7661
 2M0  H27  H  HCH3  0   0.212   4.7581  -1.9245   0.2923
 2M0  H28  H  HCH3  0   0.226   3.4117   0.8853  -1.9154
 2M0  H29  H  HCH3  0   0.228   5.0832   0.4050  -1.6776
 2M0  H30  H  HCH3  0   0.214   3.8442  -0.8216  -1.9464
 2M0  H31  H  HNH2  0   0.337   1.4188   1.8029   1.3931
 2M0  H2   H  HNH2  0   0.350   2.1212   2.2945   0.0232

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
 2M0  O43  S42  double  1.465  0.020  1.465
 2M0  C41  C26  single  1.521  0.020  1.521
 2M0  C41  C25  single  1.530  0.020  1.530
 2M0  C26  S42  single  1.787  0.020  1.787
 2M0  S42  C45  single  1.778  0.020  1.778
 2M0  S42  O44  double  1.465  0.020  1.465
 2M0  C27  C25  single  1.531  0.020  1.531
 2M0  C27  C28  single  1.529  0.020  1.529
 2M0  C30  C28  single  1.526  0.020  1.526
 2M0  C25  N24  single  1.457  0.020  1.457
 2M0  C28  C29  single  1.526  0.020  1.526
 2M0  C26  H14  single  0.970  0.020  1.090
 2M0  C26  H15  single  0.970  0.020  1.090
 2M0  C28  H16  single  0.970  0.020  1.090
 2M0  C41  H17  single  0.970  0.020  1.090
 2M0  C41  H18  single  0.970  0.020  1.090
 2M0  C45  H19  single  0.970  0.020  1.090
 2M0  C45  H20  single  0.970  0.020  1.090
 2M0  C45  H21  single  0.970  0.020  1.090
 2M0  C25  H22  single  0.970  0.020  1.090
 2M0  C27  H23  single  0.970  0.020  1.090
 2M0  C27  H24  single  0.970  0.020  1.090
 2M0  C30  H25  single  0.970  0.020  1.090
 2M0  C30  H26  single  0.970  0.020  1.090
 2M0  C30  H27  single  0.970  0.020  1.090
 2M0  C29  H28  single  0.970  0.020  1.090
 2M0  C29  H29  single  0.970  0.020  1.090
 2M0  C29  H30  single  0.970  0.020  1.090
 2M0  N24  H31  single  0.890  0.020  1.040
 2M0  N24  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
 2M0  H15  C26  H14  108.55  3.000
 2M0  H15  C26  S42  106.84  3.000
 2M0  H14  C26  S42  107.52  3.000
 2M0  H15  C26  C41  111.45  3.000
 2M0  H14  C26  C41  111.43  3.000
 2M0  S42  C26  C41  110.85  3.000
 2M0  H16  C28  C29  108.05  3.000
 2M0  H16  C28  C30  107.36  3.000
 2M0  C29  C28  C30  110.57  3.000
 2M0  H16  C28  C27  108.62  3.000
 2M0  C29  C28  C27  112.20  3.000
 2M0  C30  C28  C27  109.89  3.000
 2M0  H18  C41  H17  107.01  3.000
 2M0  H18  C41  C25  109.13  3.000
 2M0  H17  C41  C25  109.18  3.000
 2M0  H18  C41  C26  109.91  3.000
 2M0  H17  C41  C26  110.19  3.000
 2M0  C25  C41  C26  111.32  3.000
 2M0  C45  S42  O44  108.48  3.000
 2M0  O44  S42  O43  117.45  3.000
 2M0  C45  S42  O43  108.58  3.000
 2M0  O44  S42  C26  108.72  3.000
 2M0  C45  S42  C26  104.16  3.000
 2M0  O43  S42  C26  108.65  3.000
 2M0  H21  C45  H20  109.93  3.000
 2M0  H21  C45  H19  110.48  3.000
 2M0  H20  C45  H19  110.00  3.000
 2M0  H21  C45  S42  109.55  3.000
 2M0  H20  C45  S42  107.25  3.000
 2M0  H19  C45  S42  109.57  3.000
 2M0  H22  C25  N24  106.95  3.000
 2M0  H22  C25  C27  108.54  3.000
 2M0  N24  C25  C27  114.69  3.000
 2M0  H22  C25  C41  107.48  3.000
 2M0  N24  C25  C41  109.28  3.000
 2M0  C27  C25  C41  109.63  3.000
 2M0  H24  C27  H23  106.07  3.000
 2M0  H24  C27  C25  108.36  3.000
 2M0  H23  C27  C25  108.80  3.000
 2M0  H24  C27  C28  109.02  3.000
 2M0  H23  C27  C28  108.52  3.000
 2M0  C25  C27  C28  115.65  3.000
 2M0  H27  C30  H26  107.57  3.000
 2M0  H27  C30  H25  107.53  3.000
 2M0  H26  C30  H25  107.75  3.000
 2M0  H27  C30  C28  111.07  3.000
 2M0  H26  C30  C28  111.36  3.000
 2M0  H25  C30  C28  111.37  3.000
 2M0  H30  C29  H29  107.73  3.000
 2M0  H30  C29  H28  107.47  3.000
 2M0  H29  C29  H28  107.09  3.000
 2M0  H30  C29  C28  111.00  3.000
 2M0  H29  C29  C28  110.90  3.000
 2M0  H28  C29  C28  112.43  3.000
 2M0  H2   N24  H31  105.76  3.000
 2M0  H2   N24  C25  110.23  3.000
 2M0  H31  N24  C25  109.35  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
 2M0  Var_01  O43  S42  C26  C41   -63.65  30.0  3
 2M0  Var_02  C25  C41  C26  S42  -178.21  30.0  1
 2M0  Var_03  C30  C28  C27  C25   177.07  30.0  3
 2M0  Var_04  H19  C45  S42  C26    62.26  30.0  3
 2M0  Var_05  H25  C30  C28  C27  -178.49  30.0  3
 2M0  Var_06  H28  C29  C28  C27    63.99  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
 2M0  chir_01  C25  C41  C27  N24  positiv

