# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 20:35:54 2022
#   Inital geometry file: a 37 line input string
#   Ligand name: (2R)-2-hydroxypropan-1-aminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](O)C[NH3+]
#
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
 FOP  FOP  (2R)-2-hydroxypropan-1-aminium  ligand  15  5  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FOP
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
 FOP  N4   N  NT3   1  -0.776  -1.9647  -0.0135   0.0967
 FOP  C5   C  CH2   0  -0.321  -0.7146  -0.7400  -0.2389
 FOP  C6   C  CH1   0   0.002   0.4915  -0.0099   0.3368
 FOP  C7   C  CH3   0  -0.692   1.7704  -0.7410  -0.0289
 FOP  O7   O  OH1   0  -0.657   0.4899   1.3405  -0.0737
 FOP  H41  H  HNT3  0   0.469  -2.1585  -0.0268   1.0976
 FOP  H42  H  HNT3  0   0.462  -1.9061   0.9651  -0.1877
 FOP  H43  H  HNT3  0   0.479  -2.7747  -0.4195  -0.3693
 FOP  H51  H  HCH2  0   0.293  -0.6634  -0.7992  -1.3255
 FOP  H52  H  HCH2  0   0.299  -0.8048  -1.7461   0.1635
 FOP  H6   H  HCH1  0   0.255   0.3940   0.0130   1.4263
 FOP  H71  H  HCH3  0   0.255   2.6333  -0.2384   0.4063
 FOP  H72  H  HCH3  0   0.244   1.7542  -1.7644   0.3454
 FOP  H73  H  HCH3  0   0.235   1.9069  -0.7820  -1.1118
 FOP  HO7  H  HOH1  0   0.454   0.7481   1.3820  -1.0018

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
 FOP  N4  C5   single  1.484  0.020  1.484
 FOP  N4  H41  single  0.890  0.020  1.040
 FOP  N4  H42  single  0.890  0.020  1.040
 FOP  N4  H43  single  0.890  0.020  1.040
 FOP  C5  C6   single  1.523  0.020  1.523
 FOP  C5  H51  single  0.970  0.020  1.090
 FOP  C5  H52  single  0.970  0.020  1.090
 FOP  C6  C7   single  1.518  0.020  1.518
 FOP  C6  O7   single  1.411  0.020  1.411
 FOP  C6  H6   single  0.970  0.020  1.090
 FOP  C7  H71  single  0.970  0.020  1.090
 FOP  C7  H72  single  0.970  0.020  1.090
 FOP  C7  H73  single  0.970  0.020  1.090
 FOP  O7  HO7  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
 FOP  H43  N4  H42  107.47  3.000
 FOP  H43  N4  H41  107.01  3.000
 FOP  H42  N4  H41  107.28  3.000
 FOP  H43  N4  C5   111.79  3.000
 FOP  H42  N4  C5   110.97  3.000
 FOP  H41  N4  C5   112.06  3.000
 FOP  H52  C5  H51  108.83  3.000
 FOP  H52  C5  C6   111.68  3.000
 FOP  H51  C5  C6   111.46  3.000
 FOP  H52  C5  N4   107.42  3.000
 FOP  H51  C5  N4   106.96  3.000
 FOP  C6   C5  N4   110.30  3.000
 FOP  H6   C6  O7   105.63  3.000
 FOP  H6   C6  C7   108.97  3.000
 FOP  O7   C6  C7   113.06  3.000
 FOP  H6   C6  C5   108.42  3.000
 FOP  O7   C6  C5   110.36  3.000
 FOP  C7   C6  C5   110.20  3.000
 FOP  H73  C7  H72  107.88  3.000
 FOP  H73  C7  H71  108.33  3.000
 FOP  H72  C7  H71  107.93  3.000
 FOP  H73  C7  C6   111.24  3.000
 FOP  H72  C7  C6   110.92  3.000
 FOP  H71  C7  C6   110.43  3.000
 FOP  HO7  O7  C6   108.71  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
 FOP  Var_01  H41  N4  C5  C6  -66.65  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
 FOP  chir_01  C6  C5  C7  O7  negativ

