# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 11:16:54 2020
#   Inital geometry file: a 42 line input string
#   Ligand name: (E)-2-aminoethenyl dihydrogen phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N/C=C/O[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
 EAP  EAP  '(E)-2-aminoethenyl dihydrogen phosphate'  ligand  12  8  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EAP
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
 EAP  O1    O  O      0  -0.897  -0.3949   1.4995  -1.4231
 EAP  O2    O  OP    -1  -0.886   1.0444  -0.4636  -2.2529
 EAP  O3    O  OP    -1  -0.897  -1.2799  -0.8950  -1.2343
 EAP  O4    O  O2     0  -0.642   0.7189  -0.1527   0.2019
 EAP  P     P  P      0   1.219  -0.0664   0.0169  -1.3343
 EAP  C1    C  C1     0   0.004   0.0126   0.1044   1.3181
 EAP  C2    C  C1     0  -0.195   0.5147  -0.0526   2.5459
 EAP  N3    N  NH2    0  -0.816  -0.1323   0.3184   3.7469
 EAP  H11   H  H      0   0.187  -1.0054   0.4761   1.1989
 EAP  H21   H  H      0   0.219   1.5249  -0.4285   2.6766
 EAP  HN31  H  HNH2   0   0.355  -0.1422  -0.4441   4.4111
 EAP  HN32  H  HNH2   0   0.348  -1.0933   0.5908   3.5865

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
 EAP  O1  P     deloc   1.521  0.020  1.521
 EAP  O2  P     deloc   1.519  0.020  1.519
 EAP  O3  P     deloc   1.521  0.020  1.521
 EAP  O4  P     single  1.734  0.020  1.734
 EAP  O4  C1    single  1.346  0.020  1.346
 EAP  C1  C2    double  1.336  0.020  1.336
 EAP  C1  H11   single  0.930  0.020  1.080
 EAP  C2  N3    single  1.414  0.020  1.414
 EAP  C2  H21   single  0.930  0.020  1.080
 EAP  N3  HN31  single  0.890  0.020  1.040
 EAP  N3  HN32  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
 EAP  C1    O4  P     118.59  3.000
 EAP  O4    P   O3    104.15  3.000
 EAP  O4    P   O2    100.00  3.000
 EAP  O3    P   O2    115.68  3.000
 EAP  O4    P   O1    104.18  3.000
 EAP  O3    P   O1    114.57  3.000
 EAP  O2    P   O1    115.52  3.000
 EAP  H11   C1  C2    119.45  3.000
 EAP  H11   C1  O4    117.68  3.000
 EAP  C2    C1  O4    122.86  3.000
 EAP  H21   C2  N3    114.48  3.000
 EAP  H21   C2  C1    120.08  3.000
 EAP  N3    C2  C1    125.31  3.000
 EAP  HN32  N3  HN31  107.33  3.000
 EAP  HN32  N3  C2    111.76  3.000
 EAP  HN31  N3  C2    111.38  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
 EAP  Var_01  N3    C2  C1  O4  173.73   0.0  2
 EAP  Var_02  C2    C1  O4  P   177.12  30.0  3
 EAP  Var_03  HN31  N3  C2  C1  128.97  30.0  2

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 EAP  plan-1  O4   0.020
 EAP  plan-1  C1   0.020
 EAP  plan-1  C2   0.020
 EAP  plan-1  N3   0.020
 EAP  plan-1  H11  0.020
 EAP  plan-1  H21  0.020

