# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 05:05:22 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: (2R)-1-[(2R)-2-(2-methoxyethoxy)propoxy]propan-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCCO[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
 4PF  4PF  (2R)-1-[(2R)-2-(2-methoxyethoxy)propoxy]propan-2-amine  ligand  34  13  .  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_4PF
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
 4PF  C1   C  CH3   0  -0.394  -4.2111   2.1067  -0.3642
 4PF  O1   O  O2    0  -0.484  -3.4810   0.9216  -0.5440
 4PF  C2   C  CH2   0  -0.166  -3.3188   0.2017   0.6510
 4PF  C3   C  CH2   0  -0.172  -2.5011  -1.0393   0.3976
 4PF  O2   O  O2    0  -0.491  -1.1963  -0.6718   0.0301
 4PF  C4   C  CH1   0   0.025  -0.3588  -1.7510  -0.3325
 4PF  C5   C  CH3   0  -0.691   0.0979  -2.5618   0.8737
 4PF  C6   C  CH2   0  -0.148   0.8012  -1.1815  -1.1242
 4PF  O3   O  O2    0  -0.472   1.6081  -0.3891  -0.2971
 4PF  C7   C  CH2   0  -0.132   2.5890   0.3168  -1.0071
 4PF  C8   C  CH1   0  -0.115   3.4230   1.1773  -0.0723
 4PF  C9   C  CH3   0  -0.662   2.5630   2.1137   0.7642
 4PF  N1   N  NH2   0  -0.797   4.2319   0.3384   0.8048
 4PF  H1   H  HCH3  0   0.202  -5.2253   1.9170   0.0084
 4PF  H2   H  HCH3  0   0.203  -3.7200   2.7918   0.3377
 4PF  H3   H  HCH3  0   0.232  -4.2896   2.6046  -1.3304
 4PF  H4   H  HCH2  0   0.203  -2.8307   0.8185   1.4201
 4PF  H5   H  HCH2  0   0.204  -4.2903  -0.1076   1.0622
 4PF  H6   H  HCH2  0   0.206  -2.5168  -1.6413   1.3156
 4PF  H7   H  HCH2  0   0.202  -2.9752  -1.6465  -0.3874
 4PF  H8   H  HCH1  0   0.206  -0.8972  -2.4217  -1.0205
 4PF  H9   H  HCH3  0   0.233   0.6432  -1.9420   1.5847
 4PF  H10  H  HCH3  0   0.234  -0.7460  -3.0162   1.3935
 4PF  H11  H  HCH3  0   0.228   0.7537  -3.3734   0.5559
 4PF  H12  H  HCH2  0   0.196   1.3728  -2.0160  -1.5567
 4PF  H13  H  HCH2  0   0.206   0.4084  -0.5973  -1.9697
 4PF  H14  H  HCH2  0   0.199   3.2511  -0.3728  -1.5551
 4PF  H15  H  HCH2  0   0.194   2.1261   0.9684  -1.7636
 4PF  H16  H  HCH1  0   0.201   4.0408   1.7990  -0.7393
 4PF  H17  H  HCH3  0   0.225   3.1889   2.7678   1.3738
 4PF  H18  H  HCH3  0   0.220   1.9459   2.7496   0.1285
 4PF  H19  H  HCH3  0   0.227   1.9063   1.5561   1.4310
 4PF  H20  H  HNH2  0   0.339   4.8655  -0.2199   0.2448
 4PF  H21  H  HNH2  0   0.341   4.8273   0.9311   1.3707

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
 4PF  C9  C8   single  1.522  0.020  1.522
 4PF  N1  C8   single  1.459  0.020  1.459
 4PF  C8  C7   single  1.520  0.020  1.520
 4PF  C7  O3   single  1.402  0.020  1.402
 4PF  O3  C6   single  1.401  0.020  1.401
 4PF  C6  C4   single  1.516  0.020  1.516
 4PF  C5  C4   single  1.523  0.020  1.523
 4PF  C4  O2   single  1.413  0.020  1.413
 4PF  O2  C3   single  1.404  0.020  1.404
 4PF  C3  C2   single  1.508  0.020  1.508
 4PF  C2  O1   single  1.404  0.020  1.404
 4PF  O1  C1   single  1.403  0.020  1.403
 4PF  C1  H1   single  0.970  0.020  1.090
 4PF  C1  H2   single  0.970  0.020  1.090
 4PF  C1  H3   single  0.970  0.020  1.090
 4PF  C2  H4   single  0.970  0.020  1.090
 4PF  C2  H5   single  0.970  0.020  1.090
 4PF  C3  H6   single  0.970  0.020  1.090
 4PF  C3  H7   single  0.970  0.020  1.090
 4PF  C4  H8   single  0.970  0.020  1.090
 4PF  C5  H9   single  0.970  0.020  1.090
 4PF  C5  H10  single  0.970  0.020  1.090
 4PF  C5  H11  single  0.970  0.020  1.090
 4PF  C6  H12  single  0.970  0.020  1.090
 4PF  C6  H13  single  0.970  0.020  1.090
 4PF  C7  H14  single  0.970  0.020  1.090
 4PF  C7  H15  single  0.970  0.020  1.090
 4PF  C8  H16  single  0.970  0.020  1.090
 4PF  C9  H17  single  0.970  0.020  1.090
 4PF  C9  H18  single  0.970  0.020  1.090
 4PF  C9  H19  single  0.970  0.020  1.090
 4PF  N1  H20  single  0.890  0.020  1.040
 4PF  N1  H21  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
 4PF  H3   C1  H2   108.31  3.000
 4PF  H3   C1  H1   108.27  3.000
 4PF  H2   C1  H1   107.73  3.000
 4PF  H3   C1  O1   108.04  3.000
 4PF  H2   C1  O1   112.12  3.000
 4PF  H1   C1  O1   112.24  3.000
 4PF  C2   O1  C1   112.58  3.000
 4PF  H5   C2  H4   106.76  3.000
 4PF  H5   C2  C3   108.10  3.000
 4PF  H4   C2  C3   109.78  3.000
 4PF  H5   C2  O1   111.13  3.000
 4PF  H4   C2  O1   111.02  3.000
 4PF  C3   C2  O1   109.97  3.000
 4PF  H7   C3  H6   106.74  3.000
 4PF  H7   C3  O2   110.99  3.000
 4PF  H6   C3  O2   112.06  3.000
 4PF  H7   C3  C2   109.91  3.000
 4PF  H6   C3  C2   107.64  3.000
 4PF  O2   C3  C2   109.42  3.000
 4PF  C4   O2  C3   114.70  3.000
 4PF  H8   C4  C6   106.06  3.000
 4PF  H8   C4  C5   108.48  3.000
 4PF  C6   C4  C5   112.59  3.000
 4PF  H8   C4  O2   109.61  3.000
 4PF  C5   C4  O2   112.39  3.000
 4PF  C6   C4  O2   107.50  3.000
 4PF  H11  C5  H10  107.11  3.000
 4PF  H11  C5  H9   108.21  3.000
 4PF  H10  C5  H9   108.27  3.000
 4PF  H11  C5  C4   110.21  3.000
 4PF  H10  C5  C4   111.55  3.000
 4PF  H9   C5  C4   111.34  3.000
 4PF  H13  C6  H12  106.63  3.000
 4PF  H13  C6  O3   111.04  3.000
 4PF  H12  C6  O3   111.22  3.000
 4PF  H13  C6  C4   109.13  3.000
 4PF  H12  C6  C4   108.54  3.000
 4PF  O3   C6  C4   110.18  3.000
 4PF  C7   O3  C6   112.88  3.000
 4PF  H15  C7  H14  106.35  3.000
 4PF  H15  C7  C8   108.56  3.000
 4PF  H14  C7  C8   109.30  3.000
 4PF  H15  C7  O3   110.61  3.000
 4PF  H14  C7  O3   110.93  3.000
 4PF  C8   C7  O3   110.95  3.000
 4PF  H16  C8  N1   112.19  3.000
 4PF  H16  C8  C9   107.61  3.000
 4PF  N1   C8  C9   109.68  3.000
 4PF  H16  C8  C7   104.77  3.000
 4PF  N1   C8  C7   110.40  3.000
 4PF  C9   C8  C7   112.11  3.000
 4PF  H19  C9  H18  108.31  3.000
 4PF  H19  C9  H17  108.09  3.000
 4PF  H18  C9  H17  107.49  3.000
 4PF  H19  C9  C8   111.23  3.000
 4PF  H18  C9  C8   110.99  3.000
 4PF  H17  C9  C8   110.59  3.000
 4PF  H21  N1  H20  105.29  3.000
 4PF  H21  N1  C8   108.99  3.000
 4PF  H20  N1  C8   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
 4PF  Var_01  C3   C2  O1  C1  -178.66  30.0  1
 4PF  Var_02  O2   C3  C2  O1    65.82  30.0  1
 4PF  Var_03  C8   C7  O3  C6   179.09  30.0  1
 4PF  Var_04  H1   C1  O1  C2   -60.86  30.0  3
 4PF  Var_05  H12  C6  O3  C7    68.02  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
 4PF  chir_01  C4  C6  C5  O2  negativ
 4PF  chir_02  C8  N1  C9  C7  positiv

