# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 21:45:22 2020
#   Inital geometry file: a 37 line input string
#   Ligand name: phosphono carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)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
 CP  CP  'phosphono carbamate      '  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 OK
;

data_comp_CP
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
 CP  N     N  NH2   0  -0.810  -0.7765   0.0780   2.7321
 CP  C     C  C     0   0.724   0.0564  -0.0219   1.6988
 CP  O     O  O     0  -0.486   1.2568  -0.1442   1.7379
 CP  O4P   O  O2    0  -0.595  -0.6338   0.0363   0.5210
 CP  P     P  P     0   1.462   0.1363  -0.1034  -0.9085
 CP  O1P   O  O     0  -0.687   0.8767  -1.3513  -1.1382
 CP  O2P   O  OH1   0  -0.727  -1.1689   0.1604  -1.7796
 CP  O3P   O  OH1   0  -0.730   1.0797   1.1673  -1.0453
 CP  HN1   H  HNH2  0   0.419  -1.7714   0.1675   2.6158
 CP  HN2   H  HNH2  0   0.421  -0.4082   0.0514   3.6675
 CP  HOP2  H  HOH1  0   0.508  -1.0652  -0.0536  -2.7171
 CP  HOP3  H  HOH1  0   0.501   0.6448   2.0308  -1.0248

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
 CP  N    C     single  1.331  0.020  1.331
 CP  N    HN1   single  0.860  0.020  1.020
 CP  N    HN2   single  0.860  0.020  1.020
 CP  C    O     double  1.207  0.020  1.207
 CP  C    O4P   single  1.366  0.020  1.366
 CP  O4P  P     single  1.630  0.020  1.630
 CP  P    O1P   double  1.469  0.020  1.469
 CP  P    O2P   single  1.591  0.020  1.591
 CP  P    O3P   single  1.589  0.020  1.589
 CP  O2P  HOP2  single  0.850  0.020  0.980
 CP  O3P  HOP3  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
 CP  HN2   N    HN1  118.17  3.000
 CP  HN2   N    C    119.40  3.000
 CP  HN1   N    C    122.42  3.000
 CP  O4P   C    O    122.30  3.000
 CP  O4P   C    N    110.48  3.000
 CP  O     C    N    127.21  3.000
 CP  P     O4P  C    120.92  3.000
 CP  O3P   P    O2P  107.90  3.000
 CP  O3P   P    O1P  111.51  3.000
 CP  O2P   P    O1P  117.94  3.000
 CP  O3P   P    O4P  106.72  3.000
 CP  O2P   P    O4P   94.50  3.000
 CP  O1P   P    O4P  116.62  3.000
 CP  HOP2  O2P  P    113.96  3.000
 CP  HOP3  O3P  P    116.44  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
 CP  Var_01  O1P  P  O4P  C    59.77  30.0  3
 CP  Var_02  HN1  N  C    O  -179.29  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
 CP  plan-1  N    0.020
 CP  plan-1  C    0.020
 CP  plan-1  O    0.020
 CP  plan-1  O4P  0.020

