# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 18:12:28 2020
#   Inital geometry file: a 81 line input string
#   Ligand name: (2S)-1-[(2S)-3-(2-methoxyethoxy)-2-methyl-propoxy]propan-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCCOC[C@@H](C)COC[C@H](C)N
#
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
 EMN  EMN  (2S)-1-[(2S)-3-(2-methoxyethoxy)-2-methyl-propoxy]propan-2-amine  ligand  37  14  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_EMN
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
 EMN  CAA   C  CH3   0  -0.395   6.1185  -1.3510  -0.4834
 EMN  CAB   C  CH3   0  -0.674  -6.0797   0.2909  -0.7022
 EMN  CAC   C  CH3   0  -0.655  -0.0797  -0.7490   1.3766
 EMN  NAD   N  NH2   0  -0.779  -4.7986  -1.2197   0.8289
 EMN  CAE   C  CH2   0  -0.168   4.7236   0.3137   0.3699
 EMN  CAF   C  CH2   0  -0.170   3.4668   1.1014   0.1059
 EMN  CAG   C  CH2   0  -0.110  -3.6272   0.5271  -0.4070
 EMN  CAH   C  CH2   0  -0.112   1.1401   0.9372  -0.0483
 EMN  CAI   C  CH2   0  -0.113  -1.3074   0.7399  -0.2422
 EMN  OAJ   O  O2    0  -0.484   4.9550  -0.5903  -0.6794
 EMN  OAK   O  O2    0  -0.485   2.3511   0.2483   0.1302
 EMN  OAL   O  O2    0  -0.481  -2.4013  -0.1390  -0.2641
 EMN  CAM   C  CH1   0  -0.145  -4.7805  -0.4611  -0.4147
 EMN  CAN   C  CH1   0  -0.330  -0.0267  -0.0368   0.0291
 EMN  HAA   H  HCH3  0   0.203   6.0714  -1.9470   0.4362
 EMN  HAAA  H  HCH3  0   0.233   6.2245  -2.0307  -1.3282
 EMN  HAAB  H  HCH3  0   0.203   7.0182  -0.7256  -0.4289
 EMN  HABA  H  HCH3  0   0.221  -6.0549   0.7924  -1.6716
 EMN  HABB  H  HCH3  0   0.234  -6.9280  -0.3948  -0.7087
 EMN  HAC   H  HCH3  0   0.210  -0.1904  -0.0266   2.1900
 EMN  HACA  H  HCH3  0   0.234  -0.9224  -1.4373   1.4268
 EMN  HACB  H  HCH3  0   0.231   0.8289  -1.3207   1.5616
 EMN  HNAD  H  HNH2  0   0.331  -4.9547  -0.5850   1.6050
 EMN  HNAA  H  HNH2  0   0.342  -5.5983  -1.8415   0.8243
 EMN  HAE   H  HCH2  0   0.205   5.5548   1.0263   0.4694
 EMN  HAEA  H  HCH2  0   0.203   4.6409  -0.2123   1.3325
 EMN  HAF   H  HCH2  0   0.206   3.3858   1.8781   0.8792
 EMN  HAFA  H  HCH2  0   0.203   3.5438   1.6226  -0.8595
 EMN  HAG   H  HCH2  0   0.187  -3.7746   1.2471   0.4150
 EMN  HAGA  H  HCH2  0   0.197  -3.6475   1.1107  -1.3393
 EMN  HAH   H  HCH2  0   0.190   1.0216   1.7134   0.7244
 EMN  HAHA  H  HCH2  0   0.205   1.1332   1.4549  -1.0195
 EMN  HAI   H  HCH2  0   0.202  -1.2280   1.2784  -1.1993
 EMN  HAIA  H  HCH2  0   0.188  -1.4423   1.5051   0.5389
 EMN  HAM   H  HCH1  0   0.223  -4.6125  -1.1739  -1.2297
 EMN  HAN   H  HCH1  0   0.232   0.0971  -0.7780  -0.7692
 EMN  HAB   H  HCH3  0   0.217  -6.2693   1.0488   0.0621

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
 EMN  CAA  OAJ   single  1.404  0.020  1.404
 EMN  CAB  CAM   single  1.528  0.020  1.528
 EMN  CAC  CAN   single  1.525  0.020  1.525
 EMN  NAD  CAM   single  1.457  0.020  1.457
 EMN  CAE  CAF   single  1.507  0.020  1.507
 EMN  CAE  OAJ   single  1.404  0.020  1.404
 EMN  CAF  OAK   single  1.405  0.020  1.405
 EMN  CAG  OAL   single  1.402  0.020  1.402
 EMN  CAG  CAM   single  1.519  0.020  1.519
 EMN  CAH  OAK   single  1.405  0.020  1.405
 EMN  CAH  CAN   single  1.522  0.020  1.522
 EMN  CAI  OAL   single  1.403  0.020  1.403
 EMN  CAI  CAN   single  1.522  0.020  1.522
 EMN  CAA  HAA   single  0.970  0.020  1.090
 EMN  CAA  HAAA  single  0.970  0.020  1.090
 EMN  CAA  HAAB  single  0.970  0.020  1.090
 EMN  CAB  HAB   single  0.970  0.020  1.090
 EMN  CAB  HABA  single  0.970  0.020  1.090
 EMN  CAB  HABB  single  0.970  0.020  1.090
 EMN  CAC  HAC   single  0.970  0.020  1.090
 EMN  CAC  HACA  single  0.970  0.020  1.090
 EMN  CAC  HACB  single  0.970  0.020  1.090
 EMN  NAD  HNAD  single  0.890  0.020  1.040
 EMN  NAD  HNAA  single  0.890  0.020  1.040
 EMN  CAE  HAE   single  0.970  0.020  1.090
 EMN  CAE  HAEA  single  0.970  0.020  1.090
 EMN  CAF  HAF   single  0.970  0.020  1.090
 EMN  CAF  HAFA  single  0.970  0.020  1.090
 EMN  CAG  HAG   single  0.970  0.020  1.090
 EMN  CAG  HAGA  single  0.970  0.020  1.090
 EMN  CAH  HAH   single  0.970  0.020  1.090
 EMN  CAH  HAHA  single  0.970  0.020  1.090
 EMN  CAI  HAI   single  0.970  0.020  1.090
 EMN  CAI  HAIA  single  0.970  0.020  1.090
 EMN  CAM  HAM   single  0.970  0.020  1.090
 EMN  CAN  HAN   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
 EMN  HAAB  CAA  HAAA  108.32  3.000
 EMN  HAAB  CAA  HAA   107.66  3.000
 EMN  HAAA  CAA  HAA   108.38  3.000
 EMN  HAAB  CAA  OAJ   112.19  3.000
 EMN  HAAA  CAA  OAJ   108.08  3.000
 EMN  HAA   CAA  OAJ   112.08  3.000
 EMN  HABB  CAB  HABA  107.52  3.000
 EMN  HABB  CAB  HAB   107.77  3.000
 EMN  HABA  CAB  HAB   107.84  3.000
 EMN  HABB  CAB  CAM   110.67  3.000
 EMN  HABA  CAB  CAM   111.95  3.000
 EMN  HAB   CAB  CAM   110.93  3.000
 EMN  HACB  CAC  HACA  107.81  3.000
 EMN  HACB  CAC  HAC   107.74  3.000
 EMN  HACA  CAC  HAC   107.75  3.000
 EMN  HACB  CAC  CAN   111.48  3.000
 EMN  HACA  CAC  CAN   111.27  3.000
 EMN  HAC   CAC  CAN   110.62  3.000
 EMN  HNAA  NAD  HNAD  105.42  3.000
 EMN  HNAA  NAD  CAM   109.00  3.000
 EMN  HNAD  NAD  CAM   109.22  3.000
 EMN  HAEA  CAE  HAE   106.71  3.000
 EMN  HAEA  CAE  OAJ   111.01  3.000
 EMN  HAE   CAE  OAJ   111.12  3.000
 EMN  HAEA  CAE  CAF   109.92  3.000
 EMN  HAE   CAE  CAF   107.92  3.000
 EMN  OAJ   CAE  CAF   110.07  3.000
 EMN  HAFA  CAF  HAF   106.74  3.000
 EMN  HAFA  CAF  OAK   111.01  3.000
 EMN  HAF   CAF  OAK   111.01  3.000
 EMN  HAFA  CAF  CAE   110.07  3.000
 EMN  HAF   CAF  CAE   107.92  3.000
 EMN  OAK   CAF  CAE   110.00  3.000
 EMN  HAGA  CAG  HAG   106.43  3.000
 EMN  HAGA  CAG  CAM   109.07  3.000
 EMN  HAG   CAG  CAM   109.09  3.000
 EMN  HAGA  CAG  OAL   110.76  3.000
 EMN  HAG   CAG  OAL   110.55  3.000
 EMN  CAM   CAG  OAL   110.81  3.000
 EMN  HAHA  CAH  HAH   106.67  3.000
 EMN  HAHA  CAH  CAN   109.95  3.000
 EMN  HAH   CAH  CAN   109.44  3.000
 EMN  HAHA  CAH  OAK   110.38  3.000
 EMN  HAH   CAH  OAK   110.44  3.000
 EMN  CAN   CAH  OAK   109.92  3.000
 EMN  HAIA  CAI  HAI   106.59  3.000
 EMN  HAIA  CAI  CAN   109.33  3.000
 EMN  HAI   CAI  CAN   110.11  3.000
 EMN  HAIA  CAI  OAL   110.52  3.000
 EMN  HAI   CAI  OAL   110.43  3.000
 EMN  CAN   CAI  OAL   109.82  3.000
 EMN  CAE   OAJ  CAA   112.40  3.000
 EMN  CAH   OAK  CAF   112.62  3.000
 EMN  CAI   OAL  CAG   112.67  3.000
 EMN  HAM   CAM  CAG   108.10  3.000
 EMN  HAM   CAM  NAD   107.34  3.000
 EMN  CAG   CAM  NAD   110.11  3.000
 EMN  HAM   CAM  CAB   108.09  3.000
 EMN  CAG   CAM  CAB   109.05  3.000
 EMN  NAD   CAM  CAB   113.96  3.000
 EMN  HAN   CAN  CAI   108.07  3.000
 EMN  HAN   CAN  CAH   108.00  3.000
 EMN  CAI   CAN  CAH   108.02  3.000
 EMN  HAN   CAN  CAC   109.36  3.000
 EMN  CAI   CAN  CAC   111.50  3.000
 EMN  CAH   CAN  CAC   111.75  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
 EMN  Var_01  CAF  CAE  OAJ  CAA   179.94  30.0  1
 EMN  Var_02  CAN  CAH  OAK  CAF  -178.35  30.0  1
 EMN  Var_03  CAN  CAI  OAL  CAG   175.37  30.0  1
 EMN  Var_04  CAM  CAG  OAL  CAI  -179.56  30.0  1
 EMN  Var_05  OAK  CAF  CAE  OAJ    65.61  30.0  3
 EMN  Var_06  HAA  CAA  OAJ  CAE    60.10  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
 EMN  chir_01  CAM  CAB  NAD  CAG  positiv
 EMN  chir_02  CAN  CAC  CAH  CAI  positiv

