# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 16:03:02 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: {[(2-amino-8H-indeno[1,2-d][1,3]thiazol-4-yl)oxy]methyl}phosphonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1sc2Cc3cccc(OC[P](O)(O)=O)c3c2n1
#
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
 2T4  2T4  '{[(2-amino-8H-indeno[1,2-d][1,3]thiazol-4-yl)oxy]methyl}phosphonic acid'  ligand  28  19  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2T4
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
 2T4  C1    C  C      0   0.313  -0.6618   0.6916   0.2693
 2T4  C2    C  C1     0  -0.398  -1.5253   1.7898   0.2178
 2T4  C3    C  C1     0  -0.260  -1.0216   3.0745   0.0448
 2T4  C4    C  C1     0  -0.345   0.3424   3.3150  -0.0949
 2T4  C5    C  CR5    0   0.019   1.1970   2.2290  -0.0648
 2T4  C6    C  CR5    0  -0.012   0.7061   0.9281   0.1193
 2T4  C7    C  CH2    0  -0.524   2.7072   2.2166  -0.1874
 2T4  C8    C  CR55   0  -0.275   2.9826   0.7605  -0.0491
 2T4  C9    C  CR55   0   0.308   1.8527   0.0281   0.1235
 2T4  S10   S  S2     0   0.160   4.3499  -0.2822  -0.0555
 2T4  C11   C  CR5    0   0.247   3.2483  -1.6378   0.1764
 2T4  N12   N  N      0  -0.438   1.9916  -1.3246   0.2502
 2T4  N13   N  NH2    0  -0.824   3.7410  -2.8915   0.3288
 2T4  O14   O  O2     0  -0.472  -1.0476  -0.5747   0.4572
 2T4  C15   C  CH2    0  -0.496  -2.3091  -0.8515   1.0882
 2T4  P16   P  P      0   1.143  -3.7790  -1.1117  -0.0414
 2T4  O17   O  OP    -1  -0.898  -3.3049  -2.1277  -1.0817
 2T4  O18   O  OP    -1  -0.904  -4.8158  -1.6515   0.9516
 2T4  O19   O  O      0  -0.878  -4.1453   0.2580  -0.6278
 2T4  H2    H  H      0   0.284  -2.5949   1.6240   0.2557
 2T4  H3    H  H      0   0.246  -1.7171   3.9035   0.0060
 2T4  H4    H  H      0   0.242   0.7177   4.3217  -0.2300
 2T4  H7    H  HCH2   0   0.276   3.0375   2.6292  -1.1447
 2T4  H7A   H  HCH2   0   0.276   3.1768   2.8185   0.5956
 2T4  HN13  H  HNH2   0   0.402   4.6365  -3.1026  -0.0802
 2T4  HN1A  H  HNH2   0   0.399   3.0668  -3.6339   0.2247
 2T4  H15   H  HCH2   0   0.214  -2.1333  -1.7810   1.6381
 2T4  H15A  H  HCH2   0   0.194  -2.5155  -0.0798   1.8406

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
 2T4  C1   C2    aromatic  1.398  0.020  1.398
 2T4  C1   C6    aromatic  1.396  0.020  1.396
 2T4  C1   O14   single    1.337  0.020  1.337
 2T4  C2   C3    aromatic  1.391  0.020  1.391
 2T4  C3   C4    aromatic  1.392  0.020  1.392
 2T4  C4   C5    aromatic  1.382  0.020  1.382
 2T4  C5   C6    aromatic  1.403  0.020  1.403
 2T4  C5   C7    single    1.515  0.020  1.515
 2T4  C6   C9    aromatic  1.458  0.020  1.458
 2T4  C7   C8    single    1.488  0.020  1.488
 2T4  C8   C9    aromatic  1.358  0.020  1.358
 2T4  C8   S10   aromatic  1.720  0.020  1.720
 2T4  C9   N12   aromatic  1.366  0.020  1.366
 2T4  S10  C11   aromatic  1.762  0.020  1.762
 2T4  C11  N12   aromatic  1.297  0.020  1.297
 2T4  C11  N13   single    1.356  0.020  1.356
 2T4  O14  C15   single    1.437  0.020  1.437
 2T4  C15  P16   single    1.872  0.020  1.872
 2T4  P16  O17   deloc     1.529  0.020  1.529
 2T4  P16  O18   deloc     1.534  0.020  1.534
 2T4  P16  O19   deloc     1.534  0.020  1.534
 2T4  C2   H2    single    0.930  0.020  1.080
 2T4  C3   H3    single    0.930  0.020  1.080
 2T4  C4   H4    single    0.930  0.020  1.080
 2T4  C7   H7    single    0.970  0.020  1.090
 2T4  C7   H7A   single    0.970  0.020  1.090
 2T4  N13  HN13  single    0.890  0.020  1.040
 2T4  N13  HN1A  single    0.890  0.020  1.040
 2T4  C15  H15   single    0.970  0.020  1.090
 2T4  C15  H15A  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
 2T4  O14   C1   C6    117.27  3.000
 2T4  O14   C1   C2    124.82  3.000
 2T4  C6    C1   C2    117.91  3.000
 2T4  H2    C2   C3    120.22  3.000
 2T4  H2    C2   C1    119.24  3.000
 2T4  C3    C2   C1    120.44  3.000
 2T4  H3    C3   C4    119.56  3.000
 2T4  H3    C3   C2    118.63  3.000
 2T4  C4    C3   C2    121.80  3.000
 2T4  H4    C4   C5    121.26  3.000
 2T4  H4    C4   C3    120.85  3.000
 2T4  C5    C4   C3    117.89  3.000
 2T4  C7    C5   C6    110.60  3.000
 2T4  C7    C5   C4    128.38  3.000
 2T4  C6    C5   C4    121.01  3.000
 2T4  C9    C6   C5    107.32  3.000
 2T4  C9    C6   C1    131.74  3.000
 2T4  C5    C6   C1    120.94  3.000
 2T4  H7A   C7   H7    106.82  3.000
 2T4  H7A   C7   C8    113.11  3.000
 2T4  H7    C7   C8    113.25  3.000
 2T4  H7A   C7   C5    111.44  3.000
 2T4  H7    C7   C5    111.64  3.000
 2T4  C8    C7   C5    100.66  3.000
 2T4  S10   C8   C9    109.58  3.000
 2T4  S10   C8   C7    137.73  3.000
 2T4  C9    C8   C7    112.68  3.000
 2T4  N12   C9   C8    117.48  3.000
 2T4  N12   C9   C6    133.78  3.000
 2T4  C8    C9   C6    108.74  3.000
 2T4  C11   S10  C8     88.22  3.000
 2T4  N13   C11  N12   124.68  3.000
 2T4  N13   C11  S10   119.93  3.000
 2T4  N12   C11  S10   115.31  3.000
 2T4  C11   N12  C9    109.41  3.000
 2T4  HN1A  N13  HN13  113.48  3.000
 2T4  HN1A  N13  C11   115.23  3.000
 2T4  HN13  N13  C11   118.14  3.000
 2T4  C15   O14  C1    119.82  3.000
 2T4  H15A  C15  H15   106.44  3.000
 2T4  H15A  C15  P16   111.33  3.000
 2T4  H15   C15  P16   108.14  3.000
 2T4  H15A  C15  O14   109.31  3.000
 2T4  H15   C15  O14   104.08  3.000
 2T4  P16   C15  O14   116.80  3.000
 2T4  O19   P16  O18   113.59  3.000
 2T4  O19   P16  O17   114.02  3.000
 2T4  O18   P16  O17   114.59  3.000
 2T4  O19   P16  C15   107.10  3.000
 2T4  O18   P16  C15   100.90  3.000
 2T4  O17   P16  C15   105.04  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
 2T4  CONST_01  C4    C3   C2   C1     0.00   0.0  0
 2T4  CONST_02  C4    C5   C6   C1     0.00   0.0  0
 2T4  CONST_03  C8    C9   C6   C1   180.00   0.0  0
 2T4  CONST_04  N12   C9   C6   C1     0.00   0.0  0
 2T4  CONST_05  C5    C6   C1   C2     0.00   0.0  0
 2T4  CONST_06  C9    C6   C1   C2   180.00   0.0  0
 2T4  CONST_07  C5    C4   C3   C2     0.00   0.0  0
 2T4  CONST_08  C6    C1   C2   C3     0.00   0.0  0
 2T4  CONST_09  C6    C5   C4   C3     0.00   0.0  0
 2T4  CONST_10  C9    C6   C5   C4   180.00   0.0  0
 2T4  CONST_11  C8    C9   C6   C5     0.00   0.0  0
 2T4  CONST_12  N12   C9   C6   C5   180.00   0.0  0
 2T4  CONST_13  S10   C8   C9   C6   180.00   0.0  0
 2T4  CONST_14  C11   N12  C9   C6   180.00   0.0  0
 2T4  CONST_15  C11   N12  C9   C8     0.00   0.0  0
 2T4  CONST_16  N12   C11  S10  C8     0.00   0.0  0
 2T4  CONST_17  C11   S10  C8   C9     0.00   0.0  0
 2T4  CONST_18  S10   C11  N12  C9     0.00   0.0  0
 2T4  CONST_19  N12   C9   C8   S10    0.00   0.0  0
 2T4  CONST_20  O14   C1   C2   C3   180.00   0.0  0
 2T4  CONST_21  O14   C1   C6   C5   180.00   0.0  0
 2T4  CONST_22  N13   C11  S10  C8   180.00   0.0  0
 2T4  CONST_23  O14   C1   C6   C9     0.00   0.0  0
 2T4  CONST_24  N13   C11  N12  C9   180.00   0.0  0
 2T4  CONST_25  H3    C3   C2   C1   180.00   0.0  0
 2T4  CONST_26  H4    C4   C3   C2   180.00   0.0  0
 2T4  CONST_27  H2    C2   C3   C4   180.00   0.0  0
 2T4  CONST_29  HN1A  N13  C11  S10  180.00   0.0  0
 2T4  Var_01    H7    C7   C5   C4   -60.59  30.0  1
 2T4  Var_02    P16   C15  O14  C1    93.64  30.0  3
 2T4  Var_03    O17   P16  C15  O14   49.51  30.0  3

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
 2T4  plan-1  C11   0.020
 2T4  plan-1  N13   0.020
 2T4  plan-1  HN13  0.020
 2T4  plan-1  HN1A  0.020
 2T4  plan-2  C1    0.020
 2T4  plan-2  C2    0.020
 2T4  plan-2  C3    0.020
 2T4  plan-2  C4    0.020
 2T4  plan-2  C5    0.020
 2T4  plan-2  C6    0.020
 2T4  plan-2  C7    0.020
 2T4  plan-2  C8    0.020
 2T4  plan-2  C9    0.020
 2T4  plan-2  S10   0.020
 2T4  plan-2  C11   0.020
 2T4  plan-2  N12   0.020
 2T4  plan-2  N13   0.020
 2T4  plan-2  O14   0.020
 2T4  plan-2  H2    0.020
 2T4  plan-2  H3    0.020
 2T4  plan-2  H4    0.020

