# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 15:28:00 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: 2-amino-4,5-dihydronaphtho[1,2-d][1,3]thiazol-8-yl dihydrogen phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1sc2CCc3ccc(O[P](O)(O)=O)cc3c2n1
#
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
 2T0  2T0  '2-amino-4,5-dihydronaphtho[1,2-d][1,3]thiazol-8-yl dihydrogen phosphate'  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_2T0
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
 2T0  C1    C  CR6    0   0.408   1.7434   0.5142   0.6978
 2T0  C2    C  CR16   0  -0.352   1.7841   1.9008   0.5516
 2T0  C3    C  CR16   0  -0.316   0.6163   2.6184   0.3245
 2T0  C4    C  CR6    0   0.026  -0.6135   1.9862   0.2144
 2T0  C52   C  CR6    0   0.082  -0.6524   0.5887   0.3379
 2T0  C6    C  CR16   0  -0.419   0.5138  -0.1329   0.5689
 2T0  P8    P  P      0   1.204   3.7931  -0.8152  -0.3556
 2T0  C9    C  CR5    0  -0.303  -3.0000   0.6101  -0.3503
 2T0  C10   C  CR5    0   0.332  -1.9470  -0.0679   0.1718
 2T0  S11   S  S2     0   0.164  -4.3514  -0.4618  -0.4981
 2T0  C12   C  CR5    0   0.254  -3.3684  -1.7407   0.1810
 2T0  N13   N  N      0  -0.454  -2.1580  -1.3906   0.4750
 2T0  N14   N  NH2    0  -0.823  -3.8657  -2.9948   0.3173
 2T0  O18   O  O2     0  -0.676   2.8542  -0.1798   0.9794
 2T0  C20   C  CH2    0  -0.487  -2.9356   2.0306  -0.7997
 2T0  C21   C  CH2    0  -0.516  -1.8980   2.7600   0.0541
 2T0  O26   O  OP    -1  -0.876   2.8307  -1.7544  -1.0634
 2T0  O27   O  O      0  -0.877   4.1771   0.4239  -1.1469
 2T0  O28   O  OP    -1  -0.882   4.9173  -1.4818   0.4174
 2T0  H2    H  HCR6   0   0.236   2.7317   2.4178   0.6311
 2T0  H3    H  HCR6   0   0.238   0.6686   3.6975   0.2299
 2T0  H6    H  HCR6   0   0.231   0.4710  -1.2107   0.6559
 2T0  HN14  H  HNH2   0   0.402  -4.8637  -3.1047   0.3888
 2T0  HN1A  H  HNH2   0   0.399  -3.3494  -3.5979   0.9388
 2T0  H20   H  HCH2   0   0.251  -2.6634   2.0770  -1.8601
 2T0  H7    H  HCH2   0   0.257  -3.9018   2.5282  -0.7057
 2T0  H21   H  HCH2   0   0.245  -2.3306   2.9339   1.0462
 2T0  H9    H  HCH2   0   0.251  -1.6948   3.7447  -0.3704

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
 2T0  C1   C6    aromatic  1.395  0.020  1.395
 2T0  C2   C1    aromatic  1.395  0.020  1.395
 2T0  C2   C3    aromatic  1.389  0.020  1.389
 2T0  C3   C4    aromatic  1.387  0.020  1.387
 2T0  C4   C21   single    1.508  0.020  1.508
 2T0  C4   C52   aromatic  1.403  0.020  1.403
 2T0  C52  C10   aromatic  1.461  0.020  1.461
 2T0  C6   C52   aromatic  1.391  0.020  1.391
 2T0  P8   O26   deloc     1.520  0.020  1.520
 2T0  C9   S11   aromatic  1.731  0.020  1.731
 2T0  C10  C9    aromatic  1.357  0.020  1.357
 2T0  C10  N13   aromatic  1.373  0.020  1.373
 2T0  S11  C12   aromatic  1.750  0.020  1.750
 2T0  C12  N14   single    1.356  0.020  1.356
 2T0  N13  C12   aromatic  1.294  0.020  1.294
 2T0  O18  C1    single    1.340  0.020  1.340
 2T0  O18  P8    single    1.751  0.020  1.751
 2T0  C20  C9    single    1.491  0.020  1.491
 2T0  C21  C20   single    1.529  0.020  1.529
 2T0  O27  P8    deloc     1.520  0.020  1.520
 2T0  O28  P8    deloc     1.518  0.020  1.518
 2T0  C2   H2    single    0.930  0.020  1.080
 2T0  C3   H3    single    0.930  0.020  1.080
 2T0  C6   H6    single    0.930  0.020  1.080
 2T0  N14  HN14  single    0.890  0.020  1.040
 2T0  N14  HN1A  single    0.890  0.020  1.040
 2T0  C20  H20   single    0.970  0.020  1.090
 2T0  C20  H7    single    0.970  0.020  1.090
 2T0  C21  H21   single    0.970  0.020  1.090
 2T0  C21  H9    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
 2T0  O18   C1   C6    120.65  3.000
 2T0  O18   C1   C2    120.85  3.000
 2T0  C6    C1   C2    118.49  3.000
 2T0  H2    C2   C3    120.08  3.000
 2T0  H2    C2   C1    119.52  3.000
 2T0  C3    C2   C1    120.40  3.000
 2T0  H3    C3   C4    119.29  3.000
 2T0  H3    C3   C2    119.19  3.000
 2T0  C4    C3   C2    121.52  3.000
 2T0  C21   C4   C52   119.78  3.000
 2T0  C52   C4   C3    118.12  3.000
 2T0  C21   C4   C3    121.98  3.000
 2T0  C10   C52  C6    121.92  3.000
 2T0  C6    C52  C4    120.53  3.000
 2T0  C10   C52  C4    117.52  3.000
 2T0  H6    C6   C52   119.80  3.000
 2T0  H6    C6   C1    119.29  3.000
 2T0  C52   C6   C1    120.91  3.000
 2T0  O28   P8   O27   115.85  3.000
 2T0  O28   P8   O26   115.77  3.000
 2T0  O27   P8   O26   114.92  3.000
 2T0  O28   P8   O18    99.68  3.000
 2T0  O27   P8   O18   103.69  3.000
 2T0  O26   P8   O18   103.87  3.000
 2T0  C20   C9   S11   126.71  3.000
 2T0  C20   C9   C10   123.95  3.000
 2T0  S11   C9   C10   109.22  3.000
 2T0  N13   C10  C9    116.56  3.000
 2T0  N13   C10  C52   122.94  3.000
 2T0  C9    C10  C52   120.45  3.000
 2T0  C12   S11  C9     88.91  3.000
 2T0  N14   C12  N13   124.78  3.000
 2T0  N13   C12  S11   114.57  3.000
 2T0  N14   C12  S11   120.59  3.000
 2T0  C12   N13  C10   110.74  3.000
 2T0  HN1A  N14  HN14  113.49  3.000
 2T0  HN1A  N14  C12   115.30  3.000
 2T0  HN14  N14  C12   118.14  3.000
 2T0  P8    O18  C1    118.17  3.000
 2T0  H7    C20  H20   106.51  3.000
 2T0  H7    C20  C21   109.60  3.000
 2T0  H20   C20  C21   110.58  3.000
 2T0  H7    C20  C9    111.73  3.000
 2T0  H20   C20  C9    110.04  3.000
 2T0  C21   C20  C9    108.39  3.000
 2T0  H9    C21  H21   106.40  3.000
 2T0  H9    C21  C20   109.85  3.000
 2T0  H21   C21  C20   108.25  3.000
 2T0  H9    C21  C4    110.22  3.000
 2T0  H21   C21  C4    108.75  3.000
 2T0  C20   C21  C4    113.12  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
 2T0  CONST_01  C4   C52  C6   C1     0.00   0.0  0
 2T0  CONST_02  C10  C52  C6   C1   180.00   0.0  0
 2T0  CONST_03  C4   C3   C2   C1     0.00   0.0  0
 2T0  CONST_04  C52  C6   C1   C2     0.00   0.0  0
 2T0  CONST_05  C52  C4   C3   C2     0.00   0.0  0
 2T0  CONST_06  C6   C1   C2   C3     0.00   0.0  0
 2T0  CONST_07  C10  C52  C4   C3   180.00   0.0  0
 2T0  CONST_08  C6   C52  C4   C3     0.00   0.0  0
 2T0  CONST_09  C9   C10  C52  C4     0.00   0.0  0
 2T0  CONST_10  N13  C10  C52  C4   180.00   0.0  0
 2T0  CONST_11  S11  C9   C10  C52  180.00   0.0  0
 2T0  CONST_12  C12  N13  C10  C52  180.00   0.0  0
 2T0  CONST_14  N13  C10  C52  C6     0.00   0.0  0
 2T0  CONST_15  N13  C12  S11  C9     0.00   0.0  0
 2T0  CONST_16  C12  N13  C10  C9     0.00   0.0  0
 2T0  CONST_17  C12  S11  C9   C10    0.00   0.0  0
 2T0  CONST_18  S11  C12  N13  C10    0.00   0.0  0
 2T0  CONST_19  N13  C10  C9   S11    0.00   0.0  0
 2T0  CONST_20  O18  C1   C2   C3   180.00   0.0  0
 2T0  CONST_21  O18  C1   C6   C52  180.00   0.0  0
 2T0  CONST_22  N14  C12  S11  C9   180.00   0.0  0
 2T0  CONST_23  N14  C12  N13  C10  180.00   0.0  0
 2T0  CONST_24  H3   C3   C2   C1   180.00   0.0  0
 2T0  CONST_25  H6   C6   C1   C2   180.00   0.0  0
 2T0  CONST_26  H2   C2   C3   C4   180.00   0.0  0
 2T0  Var_01    C20  C21  C4   C3   147.17  30.0  1
 2T0  Var_02    C9   C20  C21  C4    45.85  30.0  1
 2T0  Var_03    C21  C20  C9   C10  -30.35  30.0  1
 2T0  Var_04    O26  P8   O18  C1   -60.91  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
 2T0  plan-1  C1    0.020
 2T0  plan-1  C2    0.020
 2T0  plan-1  C3    0.020
 2T0  plan-1  C4    0.020
 2T0  plan-1  C52   0.020
 2T0  plan-1  C6    0.020
 2T0  plan-1  C10   0.020
 2T0  plan-1  O18   0.020
 2T0  plan-1  C21   0.020
 2T0  plan-1  H2    0.020
 2T0  plan-1  H3    0.020
 2T0  plan-1  H6    0.020
 2T0  plan-2  C12   0.020
 2T0  plan-2  N14   0.020
 2T0  plan-2  HN14  0.020
 2T0  plan-2  HN1A  0.020
 2T0  plan-3  C52   0.020
 2T0  plan-3  C9    0.020
 2T0  plan-3  C10   0.020
 2T0  plan-3  S11   0.020
 2T0  plan-3  C12   0.020
 2T0  plan-3  N13   0.020
 2T0  plan-3  N14   0.020
 2T0  plan-3  C20   0.020

