# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 18:34:59 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: 2-[[(2~{S})-2-azanylpropyl]amino]ethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](N)CNCCO
#
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
 C9K  C9K  2-[[(2~{S})-2-azanylpropyl]amino]ethanol  ligand  22  8  .  2021-08-07  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_C9K
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
 C9K  C1   C  CH1   0  -0.119   2.0185  -0.1910   0.3535
 C9K  C2   C  CH2   0  -0.250   0.8442   0.6700  -0.1179
 C9K  C3   C  CH2   0  -0.284  -1.5464   0.7803  -0.4355
 C9K  N2   N  NH1   0  -0.597  -0.4122  -0.0510  -0.0837
 C9K  N    N  NH2   0  -0.792   2.2075  -1.4256  -0.3992
 C9K  C1B  C  CH3   0  -0.655   3.3045   0.6225   0.3175
 C9K  C4   C  CH2   0  -0.175  -2.8444   0.0032  -0.4563
 C9K  O    O  OH1   0  -0.671  -3.1419  -0.4728   0.8370
 C9K  H1   H  HCH1  0   0.217   1.8184  -0.4804   1.3905
 C9K  H22  H  HCH2  0   0.215   0.7589   1.5356   0.5465
 C9K  H21  H  HCH2  0   0.178   1.0773   1.0718  -1.1206
 C9K  H31  H  HCH2  0   0.221  -1.6233   1.5964   0.2905
 C9K  H32  H  HCH2  0   0.193  -1.4367   1.2578  -1.4227
 C9K  H2   H  HNH1  0   0.328  -0.3655  -0.8147  -0.7490
 C9K  H4   H  HNH2  0   0.344   1.4097  -2.0380  -0.2844
 C9K  H5   H  HNH2  0   0.335   2.2703  -1.2192  -1.3904
 C9K  HB3  H  HCH3  0   0.222   3.2104   1.5380   0.9035
 C9K  HB2  H  HCH3  0   0.230   4.1404   0.0497   0.7193
 C9K  HB1  H  HCH3  0   0.215   3.5567   0.9105  -0.7061
 C9K  H41  H  HCH2  0   0.201  -3.6307   0.6695  -0.8339
 C9K  H42  H  HCH2  0   0.191  -2.7589  -0.8210  -1.1788
 C9K  H    H  HOH1  0   0.452  -3.9772  -0.9464   0.7936

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
 C9K  N    C1   single  1.458  0.020  1.458
 C9K  C1B  C1   single  1.522  0.020  1.522
 C9K  C1   C2   single  1.531  0.020  1.531
 C9K  C2   N2   single  1.449  0.020  1.449
 C9K  N2   C3   single  1.450  0.020  1.450
 C9K  O    C4   single  1.410  0.020  1.410
 C9K  C3   C4   single  1.513  0.020  1.513
 C9K  C1   H1   single  0.970  0.020  1.090
 C9K  C2   H22  single  0.970  0.020  1.090
 C9K  C2   H21  single  0.970  0.020  1.090
 C9K  C3   H31  single  0.970  0.020  1.090
 C9K  C3   H32  single  0.970  0.020  1.090
 C9K  N2   H2   single  0.890  0.020  1.040
 C9K  N    H4   single  0.890  0.020  1.040
 C9K  N    H5   single  0.890  0.020  1.040
 C9K  C1B  HB3  single  0.970  0.020  1.090
 C9K  C1B  HB2  single  0.970  0.020  1.090
 C9K  C1B  HB1  single  0.970  0.020  1.090
 C9K  C4   H41  single  0.970  0.020  1.090
 C9K  C4   H42  single  0.970  0.020  1.090
 C9K  O    H    single  0.850  0.020  0.980

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
 C9K  H1   C1   C1B  108.54  3.000
 C9K  H1   C1   N    106.79  3.000
 C9K  C1B  C1   N    109.32  3.000
 C9K  H1   C1   C2   107.47  3.000
 C9K  C1B  C1   C2   109.89  3.000
 C9K  N    C1   C2   114.62  3.000
 C9K  H21  C2   H22  106.24  3.000
 C9K  H21  C2   N2   112.66  3.000
 C9K  H22  C2   N2   108.16  3.000
 C9K  H21  C2   C1   108.80  3.000
 C9K  H22  C2   C1   108.52  3.000
 C9K  N2   C2   C1   112.21  3.000
 C9K  H32  C3   H31  106.14  3.000
 C9K  H32  C3   C4   107.20  3.000
 C9K  H31  C3   C4   109.37  3.000
 C9K  H32  C3   N2   112.83  3.000
 C9K  H31  C3   N2   108.75  3.000
 C9K  C4   C3   N2   112.34  3.000
 C9K  H2   N2   C3   107.99  3.000
 C9K  H2   N2   C2   108.62  3.000
 C9K  C3   N2   C2   112.79  3.000
 C9K  H5   N    H4   106.42  3.000
 C9K  H5   N    C1   109.89  3.000
 C9K  H4   N    C1   110.58  3.000
 C9K  HB1  C1B  HB2  107.86  3.000
 C9K  HB1  C1B  HB3  107.56  3.000
 C9K  HB2  C1B  HB3  108.01  3.000
 C9K  HB1  C1B  C1   110.98  3.000
 C9K  HB2  C1B  C1   110.99  3.000
 C9K  HB3  C1B  C1   111.28  3.000
 C9K  H42  C4   H41  106.54  3.000
 C9K  H42  C4   O    111.48  3.000
 C9K  H41  C4   O    111.67  3.000
 C9K  H42  C4   C3   109.11  3.000
 C9K  H41  C4   C3   107.91  3.000
 C9K  O    C4   C3   109.99  3.000
 C9K  H    O    C4   107.96  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
 C9K  Var_01  C3  N2  C2  C1  175.83  30.0  3
 C9K  Var_02  C4  C3  N2  C2  177.46  30.0  3
 C9K  Var_03  O   C4  C3  N2   64.00  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
 C9K  chir_01  C1  N  C1B  C2  negativ

