# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 16:30:45 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: [(8H-indeno[1,2-d][1,3]thiazol-4-yloxy)methyl]phosphonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[P](O)(=O)COc1cccc2Cc3scnc3c12
#
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
 2T5  2T5  '[(8H-indeno[1,2-d][1,3]thiazol-4-yloxy)methyl]phosphonic acid'  ligand  26  18  .  2021-08-04  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_2T5
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
 2T5  P1    P  P      0   1.142  -3.6968  -0.8802  -0.0745
 2T5  O2    O  OP    -1  -0.898  -3.3221  -1.9527  -1.0987
 2T5  O3    O  O      0  -0.878  -3.9004   0.5152  -0.6783
 2T5  O4    O  OP    -1  -0.903  -4.7984  -1.2942   0.9089
 2T5  C5    C  CH2    0  -0.497  -2.2214  -0.7669   1.0710
 2T5  O6    O  O2     0  -0.471  -0.9335  -0.6290   0.4461
 2T5  C7    C  C      0   0.322  -0.4147   0.5863   0.2511
 2T5  C8    C  CR5    0  -0.008   0.9688   0.6692   0.0856
 2T5  C9    C  CR5    0   0.020   1.6020   1.9043  -0.1077
 2T5  C10   C  C1     0  -0.344   0.8742   3.0794  -0.1359
 2T5  C11   C  C1     0  -0.257  -0.5062   2.9931   0.0201
 2T5  C12   C  C1     0  -0.395  -1.1499   1.7743   0.2044
 2T5  C13   C  CH2    0  -0.524   3.1003   1.7239  -0.2435
 2T5  C14   C  CR55   0  -0.258   3.2198   0.2455  -0.1039
 2T5  C15   C  CR55   0   0.288   2.0068  -0.3536   0.0832
 2T5  S16   S  S2     0   0.221   4.4454  -0.9346  -0.1103
 2T5  C17   C  CR15   0  -0.252   3.2291  -2.1442   0.1385
 2T5  N18   N  N      0  -0.364   2.0129  -1.7069   0.2197
 2T5  H5    H  HCH2   0   0.195  -2.3530   0.0308   1.8129
 2T5  H5A   H  HCH2   0   0.216  -2.1464  -1.7031   1.6319
 2T5  H10   H  H      0   0.244   1.3580   4.0369  -0.2820
 2T5  H11   H  H      0   0.248  -1.1045   3.8951  -0.0145
 2T5  H12   H  H      0   0.284  -2.2304   1.7308   0.2534
 2T5  H13   H  HCH2   0   0.285   3.4700   2.0899  -1.2048
 2T5  H13A  H  HCH2   0   0.285   3.6449   2.2662   0.5336
 2T5  H17   H  HCR5   0   0.296   3.5065  -3.1862   0.2153

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
 2T5  P1   O2    deloc     1.530  0.020  1.530
 2T5  P1   O3    deloc     1.534  0.020  1.534
 2T5  P1   O4    deloc     1.534  0.020  1.534
 2T5  P1   C5    single    1.871  0.020  1.871
 2T5  C5   O6    single    1.438  0.020  1.438
 2T5  O6   C7    single    1.336  0.020  1.336
 2T5  C7   C8    aromatic  1.396  0.020  1.396
 2T5  C7   C12   aromatic  1.398  0.020  1.398
 2T5  C8   C9    aromatic  1.401  0.020  1.401
 2T5  C8   C15   aromatic  1.457  0.020  1.457
 2T5  C9   C10   aromatic  1.383  0.020  1.383
 2T5  C9   C13   single    1.515  0.020  1.515
 2T5  C10  C11   aromatic  1.392  0.020  1.392
 2T5  C11  C12   aromatic  1.391  0.020  1.391
 2T5  C13  C14   single    1.490  0.020  1.490
 2T5  C14  C15   aromatic  1.366  0.020  1.366
 2T5  C14  S16   aromatic  1.701  0.020  1.701
 2T5  C15  N18   aromatic  1.360  0.020  1.360
 2T5  S16  C17   aromatic  1.733  0.020  1.733
 2T5  C17  N18   aromatic  1.295  0.020  1.295
 2T5  C5   H5    single    0.970  0.020  1.090
 2T5  C5   H5A   single    0.970  0.020  1.090
 2T5  C10  H10   single    0.930  0.020  1.080
 2T5  C11  H11   single    0.930  0.020  1.080
 2T5  C12  H12   single    0.930  0.020  1.080
 2T5  C13  H13   single    0.970  0.020  1.090
 2T5  C13  H13A  single    0.970  0.020  1.090
 2T5  C17  H17   single    0.930  0.020  1.080

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
 2T5  C5    P1   O4   100.96  3.000
 2T5  C5    P1   O3   106.89  3.000
 2T5  O4    P1   O3   113.74  3.000
 2T5  C5    P1   O2   105.02  3.000
 2T5  O4    P1   O2   114.59  3.000
 2T5  O3    P1   O2   114.00  3.000
 2T5  H5A   C5   H5   106.48  3.000
 2T5  H5A   C5   O6   104.09  3.000
 2T5  H5    C5   O6   109.36  3.000
 2T5  H5A   C5   P1   108.43  3.000
 2T5  H5    C5   P1   111.30  3.000
 2T5  O6    C5   P1   116.48  3.000
 2T5  C7    O6   C5   119.90  3.000
 2T5  C12   C7   C8   117.83  3.000
 2T5  C12   C7   O6   125.02  3.000
 2T5  C8    C7   O6   117.15  3.000
 2T5  C15   C8   C9   107.25  3.000
 2T5  C15   C8   C7   131.65  3.000
 2T5  C9    C8   C7   121.10  3.000
 2T5  C13   C9   C10  128.31  3.000
 2T5  C13   C9   C8   110.75  3.000
 2T5  C10   C9   C8   120.93  3.000
 2T5  H10   C10  C11  120.88  3.000
 2T5  H10   C10  C9   121.27  3.000
 2T5  C11   C10  C9   117.85  3.000
 2T5  H11   C11  C12  118.59  3.000
 2T5  H11   C11  C10  119.52  3.000
 2T5  C12   C11  C10  121.89  3.000
 2T5  H12   C12  C11  120.22  3.000
 2T5  H12   C12  C7   119.30  3.000
 2T5  C11   C12  C7   120.38  3.000
 2T5  H13A  C13  H13  106.89  3.000
 2T5  H13A  C13  C14  112.69  3.000
 2T5  H13   C13  C14  112.80  3.000
 2T5  H13A  C13  C9   111.71  3.000
 2T5  H13   C13  C9   111.93  3.000
 2T5  C14   C13  C9   100.90  3.000
 2T5  S16   C14  C15  109.64  3.000
 2T5  S16   C14  C13  138.22  3.000
 2T5  C15   C14  C13  112.14  3.000
 2T5  N18   C15  C14  116.50  3.000
 2T5  N18   C15  C8   134.54  3.000
 2T5  C14   C15  C8   108.96  3.000
 2T5  C17   S16  C14   88.74  3.000
 2T5  H17   C17  N18  124.19  3.000
 2T5  H17   C17  S16  120.18  3.000
 2T5  N18   C17  S16  115.62  3.000
 2T5  C17   N18  C15  109.50  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
 2T5  CONST_01  C10  C9   C8   C7     0.00   0.0  0
 2T5  CONST_02  C14  C15  C8   C7   180.00   0.0  0
 2T5  CONST_03  N18  C15  C8   C7     0.00   0.0  0
 2T5  CONST_04  C10  C11  C12  C7     0.00   0.0  0
 2T5  CONST_05  C11  C12  C7   C8     0.00   0.0  0
 2T5  CONST_06  C11  C10  C9   C8     0.00   0.0  0
 2T5  CONST_07  S16  C14  C15  C8   180.00   0.0  0
 2T5  CONST_08  C17  N18  C15  C8   180.00   0.0  0
 2T5  CONST_09  C12  C7   C8   C9     0.00   0.0  0
 2T5  CONST_10  C14  C15  C8   C9     0.00   0.0  0
 2T5  CONST_11  N18  C15  C8   C9   180.00   0.0  0
 2T5  CONST_12  C12  C11  C10  C9     0.00   0.0  0
 2T5  CONST_13  C15  C8   C9   C10  180.00   0.0  0
 2T5  CONST_14  C15  C8   C7   C12  180.00   0.0  0
 2T5  CONST_15  C17  N18  C15  C14    0.00   0.0  0
 2T5  CONST_16  N18  C17  S16  C14    0.00   0.0  0
 2T5  CONST_17  C17  S16  C14  C15    0.00   0.0  0
 2T5  CONST_18  S16  C17  N18  C15    0.00   0.0  0
 2T5  CONST_19  N18  C15  C14  S16    0.00   0.0  0
 2T5  CONST_20  C9   C8   C7   O6   180.00   0.0  0
 2T5  CONST_21  C15  C8   C7   O6     0.00   0.0  0
 2T5  CONST_22  C11  C12  C7   O6   180.00   0.0  0
 2T5  CONST_23  H11  C11  C12  C7   180.00   0.0  0
 2T5  CONST_24  H12  C12  C7   C8   180.00   0.0  0
 2T5  CONST_25  H10  C10  C9   C8   180.00   0.0  0
 2T5  CONST_26  H17  C17  S16  C14  180.00   0.0  0
 2T5  Var_01    H13  C13  C9   C8   120.25  30.0  1
 2T5  Var_02    C8   C7   O6   C5   158.43  30.0  2
 2T5  Var_03    H5   C5   O6   C7   -33.58  30.0  1
 2T5  Var_04    O6   C5   P1   O2    49.74  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
 2T5  plan-1  O6   0.020
 2T5  plan-1  C7   0.020
 2T5  plan-1  C8   0.020
 2T5  plan-1  C9   0.020
 2T5  plan-1  C10  0.020
 2T5  plan-1  C11  0.020
 2T5  plan-1  C12  0.020
 2T5  plan-1  C13  0.020
 2T5  plan-1  C14  0.020
 2T5  plan-1  C15  0.020
 2T5  plan-1  S16  0.020
 2T5  plan-1  C17  0.020
 2T5  plan-1  N18  0.020
 2T5  plan-1  H10  0.020
 2T5  plan-1  H11  0.020
 2T5  plan-1  H12  0.020
 2T5  plan-1  H17  0.020

