# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 18:20:33 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: (2~{S})-1-[2-hydroxyethyl-[(2~{S})-2-oxidanylpropyl]amino]propan-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](O)CN(CCO)C[C@H](C)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
 962  962  (2~{S})-1-[2-hydroxyethyl-[(2~{S})-2-oxidanylpropyl]amino]propan-2-ol  ligand  31  12  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_962
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
 962  O12  O  OH1   0  -0.670  -1.3321   2.3706  -0.1116
 962  C11  C  CH2   0  -0.157  -0.1540   2.1844   0.6567
 962  C10  C  CH2   0  -0.384  -0.0302   0.7254   1.0693
 962  N1   N  NT    0  -0.414   0.1561  -0.2674   0.0296
 962  C6   C  CH2   0  -0.292  -0.9849  -0.6011  -0.8122
 962  C7   C  CH1   0   0.033  -2.2855  -0.9031  -0.0637
 962  C9   C  CH3   0  -0.680  -3.1443  -1.8623  -0.8737
 962  O8   O  OH1   0  -0.716  -3.0640   0.2458   0.2174
 962  C2   C  CH2   0  -0.292   1.3475  -0.0857  -0.7720
 962  C3   C  CH1   0   0.002   2.6548  -0.0549   0.0198
 962  O4   O  OH1   0  -0.664   2.7466  -1.1213   0.9415
 962  C5   C  CH3   0  -0.675   3.8380  -0.0298  -0.9393
 962  H1   H  HOH1  0   0.470  -1.5369   3.3090  -0.1647
 962  H2   H  HCH2  0   0.203   0.7277   2.5015   0.0874
 962  H3   H  HCH2  0   0.217  -0.1803   2.7903   1.5690
 962  H4   H  HCH2  0   0.254   0.8157   0.6638   1.7576
 962  H5   H  HCH2  0   0.253  -0.8967   0.4508   1.6752
 962  H7   H  HCH2  0   0.196  -1.1896   0.1553  -1.5878
 962  H8   H  HCH2  0   0.227  -0.7007  -1.5070  -1.3565
 962  H9   H  HCH1  0   0.190  -2.0102  -1.4065   0.8757
 962  H10  H  HCH3  0   0.221  -2.6394  -2.8200  -1.0018
 962  H11  H  HCH3  0   0.233  -4.0947  -2.0518  -0.3732
 962  H12  H  HCH3  0   0.219  -3.3591  -1.4568  -1.8650
 962  H13  H  HOH1  0   0.453  -2.5195   1.0448   0.1203
 962  H14  H  HCH2  0   0.228   1.3989  -0.9263  -1.4750
 962  H15  H  HCH2  0   0.201   1.3097   0.8202  -1.4010
 962  H16  H  HCH1  0   0.221   2.6959   0.8536   0.6288
 962  H17  H  HOH1  0   0.440   2.5647  -1.9417   0.4715
 962  H18  H  HCH3  0   0.225   3.7850   0.8347  -1.6022
 962  H19  H  HCH3  0   0.237   4.7806   0.0258  -0.3941
 962  H20  H  HCH3  0   0.221   3.8573  -0.9277  -1.5616

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
 962  O12  C11  single  1.419  0.020  1.419
 962  C11  C10  single  1.521  0.020  1.521
 962  C10  N1   single  1.450  0.020  1.450
 962  N1   C6   single  1.457  0.020  1.457
 962  N1   C2   single  1.447  0.020  1.447
 962  O8   C7   single  1.416  0.020  1.416
 962  C7   C6   single  1.531  0.020  1.531
 962  C7   C9   single  1.521  0.020  1.521
 962  C5   C3   single  1.523  0.020  1.523
 962  C2   C3   single  1.529  0.020  1.529
 962  C3   O4   single  1.413  0.020  1.413
 962  O12  H1   single  0.850  0.020  0.980
 962  C11  H2   single  0.970  0.020  1.090
 962  C11  H3   single  0.970  0.020  1.090
 962  C10  H4   single  0.970  0.020  1.090
 962  C10  H5   single  0.970  0.020  1.090
 962  C6   H7   single  0.970  0.020  1.090
 962  C6   H8   single  0.970  0.020  1.090
 962  C7   H9   single  0.970  0.020  1.090
 962  C9   H10  single  0.970  0.020  1.090
 962  C9   H11  single  0.970  0.020  1.090
 962  C9   H12  single  0.970  0.020  1.090
 962  O8   H13  single  0.850  0.020  0.980
 962  C2   H14  single  0.970  0.020  1.090
 962  C2   H15  single  0.970  0.020  1.090
 962  C3   H16  single  0.970  0.020  1.090
 962  O4   H17  single  0.850  0.020  0.980
 962  C5   H18  single  0.970  0.020  1.090
 962  C5   H19  single  0.970  0.020  1.090
 962  C5   H20  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
 962  H1   O12  C11  109.56  3.000
 962  H3   C11  H2   106.95  3.000
 962  H3   C11  C10  107.85  3.000
 962  H2   C11  C10  110.66  3.000
 962  H3   C11  O12  111.01  3.000
 962  H2   C11  O12  110.40  3.000
 962  C10  C11  O12  109.90  3.000
 962  H5   C10  H4   104.52  3.000
 962  H5   C10  N1   109.12  3.000
 962  H4   C10  N1   108.29  3.000
 962  H5   C10  C11  109.09  3.000
 962  H4   C10  C11  106.74  3.000
 962  N1   C10  C11  118.21  3.000
 962  C2   N1   C6   110.70  3.000
 962  C2   N1   C10  114.64  3.000
 962  C6   N1   C10  118.08  3.000
 962  H8   C6   H7   105.44  3.000
 962  H8   C6   C7   107.49  3.000
 962  H7   C6   C7   108.75  3.000
 962  H8   C6   N1   105.89  3.000
 962  H7   C6   N1   113.26  3.000
 962  C7   C6   N1   115.35  3.000
 962  H9   C7   O8   109.83  3.000
 962  H9   C7   C9   107.90  3.000
 962  O8   C7   C9   107.87  3.000
 962  H9   C7   C6   107.16  3.000
 962  C9   C7   C6   110.10  3.000
 962  O8   C7   C6   113.84  3.000
 962  H12  C9   H11  108.04  3.000
 962  H12  C9   H10  108.10  3.000
 962  H11  C9   H10  107.75  3.000
 962  H12  C9   C7   111.11  3.000
 962  H11  C9   C7   110.92  3.000
 962  H10  C9   C7   110.79  3.000
 962  H13  O8   C7   109.83  3.000
 962  H15  C2   H14  105.39  3.000
 962  H15  C2   C3   107.94  3.000
 962  H14  C2   C3   107.89  3.000
 962  H15  C2   N1   112.99  3.000
 962  H14  C2   N1   107.29  3.000
 962  C3   C2   N1   114.81  3.000
 962  H16  C3   C5   107.90  3.000
 962  H16  C3   O4   105.13  3.000
 962  C5   C3   O4   111.89  3.000
 962  H16  C3   C2   109.70  3.000
 962  O4   C3   C2   112.23  3.000
 962  C5   C3   C2   109.79  3.000
 962  H17  O4   C3   108.21  3.000
 962  H20  C5   H19  108.15  3.000
 962  H20  C5   H18  107.82  3.000
 962  H19  C5   H18  107.79  3.000
 962  H20  C5   C3   111.02  3.000
 962  H19  C5   C3   110.95  3.000
 962  H18  C5   C3   110.98  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
 962  Var_01  N1  C10  C11  O12   64.81  30.0  3
 962  Var_02  C6  N1   C10  C11  -73.30  30.0  3
 962  Var_03  C7  C6   N1   C10  -48.69  30.0  3
 962  Var_04  C3  C2   N1   C10   56.92  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
 962  chir_01  C7  O8  C6  C9  positiv
 962  chir_02  C3  O4  C5  C2  negativ

