# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May 28 14:20:53 2020
#   Inital geometry file: a 46 line input string
#   Ligand name: ethyl hydrogen methylamidophosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCO[P](O)(=O)NC
#
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
 TC3  TC3  'ethyl hydrogen methylamidophosphate'  ligand  18  8  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_TC3
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
 TC3  C2    C  CH3   0  -0.683   2.9831  -0.6791   0.2724
 TC3  C1    C  CH2   0  -0.177   1.9130   0.1109  -0.4403
 TC3  O3    O  O2    0  -0.600   0.8440   0.3792   0.4828
 TC3  P     P  P     0   1.426  -0.6442   0.6162  -0.0615
 TC3  O2    O  O     0  -0.719  -0.8410   1.7188  -1.0272
 TC3  N     N  NH1   0  -0.769  -1.0971  -0.8538  -0.6630
 TC3  C3    C  CH3   0  -0.533  -1.0704  -2.0663   0.1399
 TC3  OXT   O  OH1   0  -0.746  -1.4023   0.9397   1.3166
 TC3  H21C  H  HCH3  0   0.237   3.3560  -0.1458   1.1468
 TC3  H22C  H  HCH3  0   0.234   2.6145  -1.6546   0.5904
 TC3  H23C  H  HCH3  0   0.238   3.8224  -0.8412  -0.4037
 TC3  H11C  H  HCH2  0   0.240   2.3088   1.0619  -0.8013
 TC3  H12C  H  HCH2  0   0.229   1.5419  -0.4471  -1.3039
 TC3  HN1   H  HNH1  0   0.403  -1.8582  -0.8154  -1.3266
 TC3  HXT   H  HOH1  0   0.489  -1.3549   0.2676   2.0080
 TC3  H31C  H  HCH3  0   0.243  -0.1340  -2.1318   0.6912
 TC3  H32C  H  HCH3  0   0.233  -1.8946  -2.1293   0.8551
 TC3  H33C  H  HCH3  0   0.256  -1.1213  -2.9332  -0.5154

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
 TC3  C2   C1    single  1.509  0.020  1.509
 TC3  C1   O3    single  1.438  0.020  1.438
 TC3  O3   P     single  1.602  0.020  1.602
 TC3  P    O2    double  1.479  0.020  1.479
 TC3  P    N     single  1.652  0.020  1.652
 TC3  P    OXT   single  1.606  0.020  1.606
 TC3  N    C3    single  1.455  0.020  1.455
 TC3  C2   H21C  single  0.970  0.020  1.090
 TC3  C2   H22C  single  0.970  0.020  1.090
 TC3  C2   H23C  single  0.970  0.020  1.090
 TC3  C1   H11C  single  0.970  0.020  1.090
 TC3  C1   H12C  single  0.970  0.020  1.090
 TC3  N    HN1   single  0.890  0.020  1.040
 TC3  OXT  HXT   single  0.850  0.020  0.980
 TC3  C3   H31C  single  0.970  0.020  1.090
 TC3  C3   H32C  single  0.970  0.020  1.090
 TC3  C3   H33C  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
 TC3  H23C  C2   H22C  107.96  3.000
 TC3  H23C  C2   H21C  107.88  3.000
 TC3  H22C  C2   H21C  108.63  3.000
 TC3  H23C  C2   C1    109.33  3.000
 TC3  H22C  C2   C1    111.50  3.000
 TC3  H21C  C2   C1    111.42  3.000
 TC3  H12C  C1   H11C  107.85  3.000
 TC3  H12C  C1   O3    110.50  3.000
 TC3  H11C  C1   O3    108.63  3.000
 TC3  H12C  C1   C2    110.28  3.000
 TC3  H11C  C1   C2    110.80  3.000
 TC3  O3    C1   C2    108.77  3.000
 TC3  P     O3   C1    120.01  3.000
 TC3  OXT   P    N     111.25  3.000
 TC3  OXT   P    O2    110.33  3.000
 TC3  N     P    O2    112.90  3.000
 TC3  OXT   P    O3    100.18  3.000
 TC3  N     P    O3    104.28  3.000
 TC3  O2    P    O3    117.12  3.000
 TC3  HN1   N    C3    114.08  3.000
 TC3  HN1   N    P     114.33  3.000
 TC3  C3    N    P     122.40  3.000
 TC3  H33C  C3   H32C  108.24  3.000
 TC3  H33C  C3   H31C  107.29  3.000
 TC3  H32C  C3   H31C  108.29  3.000
 TC3  H33C  C3   N     109.32  3.000
 TC3  H32C  C3   N     113.29  3.000
 TC3  H31C  C3   N     110.21  3.000
 TC3  HXT   OXT  P     116.83  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
 TC3  Var_01  O2    P   O3  C1  -57.93  30.0  3
 TC3  Var_02  C3    N   P   O3   55.78  30.0  3
 TC3  Var_03  H21C  C2  C1  O3  -57.81  30.0  3
 TC3  Var_04  H11C  C1  O3  P    85.51  30.0  1
 TC3  Var_05  H31C  C3  N   P   -45.85  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
 TC3  chir_01  P  O2  N  OXT  both

