# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 05:27:03 2020
#   Inital geometry file: a 48 line input string
#   Ligand name: 2-(methylamino)ethyl dihydrogen phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNCCO[P](O)(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
 1SH  1SH  '2-(methylamino)ethyl dihydrogen phosphate'  ligand  19  9  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_1SH
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
 1SH  O4   O  OH1   0  -0.743   1.5667  -0.5387   1.5412
 1SH  P1   P  P     0   1.454   1.5379   0.0145   0.0407
 1SH  O1   O  O     0  -0.715   2.3002   1.2760  -0.0302
 1SH  O3   O  OH1   0  -0.733   1.9781  -1.1758  -0.9254
 1SH  O2   O  O2    0  -0.582   0.0132   0.0714  -0.4128
 1SH  C1   C  CH2   0  -0.193  -0.8437   1.0961   0.1134
 1SH  C2   C  CH2   0  -0.294  -2.2707   0.7914  -0.2716
 1SH  N1   N  NH1   0  -0.586  -2.7427  -0.4450   0.3103
 1SH  C3   C  CH3   0  -0.518  -4.1005  -0.7593  -0.0832
 1SH  H1   H  HOH1  0   0.494   1.1510  -1.4000   1.6804
 1SH  H2   H  HOH1  0   0.503   2.9208  -1.3861  -0.8872
 1SH  H3   H  HCH2  0   0.234  -0.7501   1.1480   1.2028
 1SH  H4   H  HCH2  0   0.248  -0.5527   2.0660  -0.2946
 1SH  H5   H  HCH2  0   0.207  -2.8708   1.6685   0.0198
 1SH  H6   H  HCH2  0   0.233  -2.3463   0.7204  -1.3611
 1SH  H7   H  HNH1  0   0.343  -2.7026  -0.3712   1.3193
 1SH  H9   H  HCH3  0   0.193  -4.8264   0.0420   0.1160
 1SH  H10  H  HCH3  0   0.222  -4.1377  -0.9733  -1.1533
 1SH  H11  H  HCH3  0   0.233  -4.4382  -1.6523   0.4421

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
 1SH  C3  N1   single  1.448  0.020  1.448
 1SH  O1  P1   double  1.476  0.020  1.476
 1SH  N1  C2   single  1.446  0.020  1.446
 1SH  O2  P1   single  1.592  0.020  1.592
 1SH  O2  C1   single  1.436  0.020  1.436
 1SH  P1  O4   single  1.600  0.020  1.600
 1SH  P1  O3   single  1.595  0.020  1.595
 1SH  C2  C1   single  1.509  0.020  1.509
 1SH  O4  H1   single  0.850  0.020  0.980
 1SH  O3  H2   single  0.850  0.020  0.980
 1SH  C1  H3   single  0.970  0.020  1.090
 1SH  C1  H4   single  0.970  0.020  1.090
 1SH  C2  H5   single  0.970  0.020  1.090
 1SH  C2  H6   single  0.970  0.020  1.090
 1SH  N1  H7   single  0.890  0.020  1.040
 1SH  C3  H9   single  0.970  0.020  1.090
 1SH  C3  H10  single  0.970  0.020  1.090
 1SH  C3  H11  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
 1SH  H1   O4  P1   115.82  3.000
 1SH  O2   P1  O3    96.81  3.000
 1SH  O3   P1  O1   117.79  3.000
 1SH  O2   P1  O1   116.78  3.000
 1SH  O3   P1  O4   107.77  3.000
 1SH  O2   P1  O4   107.27  3.000
 1SH  O1   P1  O4   109.36  3.000
 1SH  H2   O3  P1   114.05  3.000
 1SH  C1   O2  P1   119.52  3.000
 1SH  H4   C1  H3   107.88  3.000
 1SH  H4   C1  C2   109.64  3.000
 1SH  H3   C1  C2   110.14  3.000
 1SH  H4   C1  O2   109.76  3.000
 1SH  H3   C1  O2   110.34  3.000
 1SH  C2   C1  O2   109.07  3.000
 1SH  H6   C2  H5   106.10  3.000
 1SH  H6   C2  N1   108.83  3.000
 1SH  H5   C2  N1   113.36  3.000
 1SH  H6   C2  C1   109.41  3.000
 1SH  H5   C2  C1   106.66  3.000
 1SH  N1   C2  C1   112.26  3.000
 1SH  H7   N1  C3   108.89  3.000
 1SH  H7   N1  C2   109.02  3.000
 1SH  C3   N1  C2   112.48  3.000
 1SH  H11  C3  H10  107.54  3.000
 1SH  H11  C3  H9   107.78  3.000
 1SH  H10  C3  H9   107.33  3.000
 1SH  H11  C3  N1   109.72  3.000
 1SH  H10  C3  N1   109.92  3.000
 1SH  H9   C3  N1   114.31  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
 1SH  Var_01  C2  C1  O2  P1  -170.13  30.0  3
 1SH  Var_02  N1  C2  C1  O2    63.39  30.0  1
 1SH  Var_03  C3  N1  C2  C1  -178.55  30.0  1
 1SH  Var_04  H9  C3  N1  C2   -54.23  30.0  3

