# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 02:16:55 2020
#   Inital geometry file: a 94 line input string
#   Ligand name: (5-hydroxy-6-methyl-4-{[(3-oxo-2,3-dihydro-1,2-oxazol-4-yl)amino]methyl}pyridin-3-yl)methyl dihydrogen phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ncc(CO[P](O)(O)=O)c(CNC2=CONC2=O)c1O
#
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
 7TS  7TS  '(5-hydroxy-6-methyl-4-{[(3-oxo-2,3-dihydro-1,2-oxazol-4-yl)amino]methyl}pyridin-3-yl)methyl dihydrogen phosphate'  ligand  36  22  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_7TS
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
 7TS  N1   N  N     0  -0.404   1.4381  -3.4218   0.4748
 7TS  C2   C  CR6   0   0.127   0.1847  -3.7861   0.2631
 7TS  C2A  C  CH3   0  -0.785  -0.2002  -5.2089   0.5392
 7TS  C3   C  CR6   0   0.276  -0.7640  -2.8679  -0.2099
 7TS  O3   O  OH1   0  -0.615  -2.0474  -3.2064  -0.4204
 7TS  C4   C  CR6   0   0.047  -0.3810  -1.5584  -0.4790
 7TS  C4A  C  CH2   0  -0.367  -1.3920  -0.5599  -0.9708
 7TS  C5   C  CR6   0  -0.067   0.9467  -1.1983  -0.2376
 7TS  C6   C  CR16  0  -0.131   1.8137  -2.1706   0.2370
 7TS  C5A  C  CH2   0  -0.207   1.3975   0.2084  -0.5188
 7TS  O4P  O  O2    0  -0.593   2.7245   0.3851  -0.0390
 7TS  P    P  P     0   1.463   3.3515   1.8561   0.0109
 7TS  O1P  O  OH1   0  -0.728   4.8281   1.4086   0.4007
 7TS  O2P  O  O     0  -0.708   3.1639   2.6834  -1.1946
 7TS  O3P  O  OH1   0  -0.738   2.7056   2.5904   1.2729
 7TS  N    N  NH1   0  -0.658  -2.1373  -0.0121   0.1455
 7TS  CA   C  CR5   0   0.011  -2.9910   1.0280  -0.1288
 7TS  C    C  CR5   0   0.509  -3.5656   1.8656   0.9240
 7TS  O    O  O     0  -0.497  -3.3809   1.8323   2.1340
 7TS  ND   N  NR15  0  -0.363  -4.3622   2.7225   0.2483
 7TS  OG   O  O     0  -0.331  -4.3541   2.5180  -1.0936
 7TS  CB   C  CR15  0   0.048  -3.4968   1.4797  -1.2899
 7TS  H1   H  HCH3  0   0.259  -0.9884  -5.2839   1.2926
 7TS  H2   H  HCH3  0   0.258  -0.5567  -5.7191  -0.3595
 7TS  H3   H  HCH3  0   0.272   0.6624  -5.7593   0.9072
 7TS  H4   H  HOH1  0   0.489  -2.1937  -4.1450  -0.2578
 7TS  H5   H  HCH2  0   0.248  -0.8994   0.2283  -1.5551
 7TS  H6   H  HCH2  0   0.270  -2.0902  -1.0434  -1.6576
 7TS  H7   H  HCR6  0   0.260   2.8519  -1.9425   0.4391
 7TS  H8   H  HCH2  0   0.269   1.3660   0.4072  -1.5941
 7TS  H9   H  HCH2  0   0.248   0.7184   0.9186  -0.0362
 7TS  H10  H  HOH1  0   0.506   5.4677   2.1329   0.4302
 7TS  H11  H  HOH1  0   0.498   2.8216   2.1466   2.1242
 7TS  H12  H  HNH1  0   0.383  -1.5910   0.1385   0.9822
 7TS  H13  H  HNR5  0   0.441  -4.9474   3.4784   0.5722
 7TS  H14  H  HCR5  0   0.310  -3.3668   1.1814  -2.3179

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
 7TS  O2P  P    double    1.474  0.020  1.474
 7TS  O1P  P    single    1.591  0.020  1.591
 7TS  P    O3P  single    1.596  0.020  1.596
 7TS  P    O4P  single    1.600  0.020  1.600
 7TS  OG   CB   single    1.361  0.020  1.361
 7TS  OG   ND   single    1.357  0.020  1.357
 7TS  CB   CA   double    1.345  0.020  1.345
 7TS  O4P  C5A  single    1.422  0.020  1.422
 7TS  ND   C    single    1.351  0.020  1.351
 7TS  C5A  C5   single    1.504  0.020  1.504
 7TS  CA   C    single    1.463  0.020  1.463
 7TS  CA   N    single    1.373  0.020  1.373
 7TS  C    O    double    1.224  0.020  1.224
 7TS  C4A  N    single    1.450  0.020  1.450
 7TS  C4A  C4   single    1.504  0.020  1.504
 7TS  C5   C4   aromatic  1.397  0.020  1.397
 7TS  C5   C6   aromatic  1.386  0.020  1.386
 7TS  C4   C3   aromatic  1.391  0.020  1.391
 7TS  C6   N1   aromatic  1.328  0.020  1.328
 7TS  C3   O3   single    1.344  0.020  1.344
 7TS  C3   C2   aromatic  1.403  0.020  1.403
 7TS  N1   C2   aromatic  1.322  0.020  1.322
 7TS  C2   C2A  single    1.500  0.020  1.500
 7TS  C2A  H1   single    0.970  0.020  1.090
 7TS  C2A  H2   single    0.970  0.020  1.090
 7TS  C2A  H3   single    0.970  0.020  1.090
 7TS  O3   H4   single    0.850  0.020  0.980
 7TS  C4A  H5   single    0.970  0.020  1.090
 7TS  C4A  H6   single    0.970  0.020  1.090
 7TS  C6   H7   single    0.930  0.020  1.080
 7TS  C5A  H8   single    0.970  0.020  1.090
 7TS  C5A  H9   single    0.970  0.020  1.090
 7TS  O1P  H10  single    0.850  0.020  0.980
 7TS  O3P  H11  single    0.850  0.020  0.980
 7TS  N    H12  single    0.890  0.020  1.040
 7TS  ND   H13  single    0.860  0.020  1.020
 7TS  CB   H14  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
 7TS  C6   N1   C2   119.94  3.000
 7TS  C3   C2   C2A  120.64  3.000
 7TS  C2A  C2   N1   118.38  3.000
 7TS  C3   C2   N1   120.98  3.000
 7TS  H3   C2A  H2   107.50  3.000
 7TS  H3   C2A  H1   107.70  3.000
 7TS  H2   C2A  H1   107.43  3.000
 7TS  H3   C2A  C2   109.81  3.000
 7TS  H2   C2A  C2   112.04  3.000
 7TS  H1   C2A  C2   112.16  3.000
 7TS  C4   C3   O3   118.03  3.000
 7TS  O3   C3   C2   122.27  3.000
 7TS  C4   C3   C2   119.70  3.000
 7TS  H4   O3   C3   111.34  3.000
 7TS  C5   C4   C4A  121.63  3.000
 7TS  C5   C4   C3   118.11  3.000
 7TS  C4A  C4   C3   120.23  3.000
 7TS  H6   C4A  H5   105.66  3.000
 7TS  H6   C4A  N    108.83  3.000
 7TS  H5   C4A  N    111.67  3.000
 7TS  H6   C4A  C4   109.96  3.000
 7TS  H5   C4A  C4   110.44  3.000
 7TS  N    C4A  C4   110.17  3.000
 7TS  C5A  C5   C6   122.18  3.000
 7TS  C6   C5   C4   118.22  3.000
 7TS  C5A  C5   C4   119.59  3.000
 7TS  H7   C6   C5   121.08  3.000
 7TS  H7   C6   N1   115.89  3.000
 7TS  C5   C6   N1   123.03  3.000
 7TS  H9   C5A  H8   107.31  3.000
 7TS  H9   C5A  O4P  110.46  3.000
 7TS  H8   C5A  O4P  109.63  3.000
 7TS  H9   C5A  C5   109.78  3.000
 7TS  H8   C5A  C5   110.19  3.000
 7TS  O4P  C5A  C5   109.44  3.000
 7TS  P    O4P  C5A  119.37  3.000
 7TS  O3P  P    O2P  109.69  3.000
 7TS  O3P  P    O1P  108.13  3.000
 7TS  O2P  P    O1P  118.44  3.000
 7TS  O3P  P    O4P  106.80  3.000
 7TS  O1P  P    O4P   96.47  3.000
 7TS  O2P  P    O4P  116.15  3.000
 7TS  H10  O1P  P    114.24  3.000
 7TS  H11  O3P  P    115.87  3.000
 7TS  H12  N    CA   112.87  3.000
 7TS  H12  N    C4A  114.58  3.000
 7TS  CA   N    C4A  116.88  3.000
 7TS  CB   CA   C    106.34  3.000
 7TS  C    CA   N    122.28  3.000
 7TS  CB   CA   N    131.36  3.000
 7TS  ND   C    O    126.89  3.000
 7TS  O    C    CA   129.53  3.000
 7TS  ND   C    CA   103.58  3.000
 7TS  H13  ND   OG   115.69  3.000
 7TS  H13  ND   C    131.02  3.000
 7TS  OG   ND   C    113.28  3.000
 7TS  CB   OG   ND   105.15  3.000
 7TS  H14  CB   OG   115.13  3.000
 7TS  H14  CB   CA   133.23  3.000
 7TS  OG   CB   CA   111.64  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
 7TS  CONST_01  C4   C5   C6   N1     0.00   0.0  0
 7TS  CONST_02  C4   C3   C2   N1     0.00   0.0  0
 7TS  CONST_03  C5   C4   C3   C2     0.00   0.0  0
 7TS  CONST_04  C5   C6   N1   C2     0.00   0.0  0
 7TS  CONST_05  C6   C5   C4   C3     0.00   0.0  0
 7TS  CONST_06  C6   N1   C2   C3     0.00   0.0  0
 7TS  CONST_07  OG   ND   C    CA     0.00   0.0  0
 7TS  CONST_08  C5A  C5   C6   N1   180.00   0.0  0
 7TS  CONST_09  O3   C3   C2   N1   180.00   0.0  0
 7TS  CONST_10  C4A  C4   C3   C2   180.00   0.0  0
 7TS  CONST_11  C4   C3   C2   C2A  180.00   0.0  0
 7TS  CONST_12  C6   N1   C2   C2A  180.00   0.0  0
 7TS  CONST_13  C5A  C5   C4   C3   180.00   0.0  0
 7TS  CONST_14  C5   C4   C3   O3   180.00   0.0  0
 7TS  CONST_15  C6   C5   C4   C4A  180.00   0.0  0
 7TS  CONST_16  OG   ND   C    O    180.00   0.0  0
 7TS  CONST_17  H7   C6   N1   C2   180.00   0.0  0
 7TS  CONST_18  H13  ND   C    CA   180.00   0.0  0
 7TS  Var_01    N    C4A  C4   C3    82.32  30.0  2
 7TS  Var_02    CA   N    C4A  C4   172.64  30.0  3
 7TS  Var_03    O4P  C5A  C5   C4   172.53  30.0  1
 7TS  Var_04    CB   CA   N    C4A   16.11  30.0  2
 7TS  Var_05    H1   C2A  C2   N1   120.44  30.0  2
 7TS  Var_06    O2P  P    O4P  C5A  -46.24  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
 7TS  plan-1  N    0.020
 7TS  plan-1  CA   0.020
 7TS  plan-1  C    0.020
 7TS  plan-1  O    0.020
 7TS  plan-1  ND   0.020
 7TS  plan-1  OG   0.020
 7TS  plan-1  CB   0.020
 7TS  plan-1  H13  0.020
 7TS  plan-1  H14  0.020
 7TS  plan-2  N1   0.020
 7TS  plan-2  C2   0.020
 7TS  plan-2  C2A  0.020
 7TS  plan-2  C3   0.020
 7TS  plan-2  O3   0.020
 7TS  plan-2  C4   0.020
 7TS  plan-2  C4A  0.020
 7TS  plan-2  C5   0.020
 7TS  plan-2  C6   0.020
 7TS  plan-2  C5A  0.020
 7TS  plan-2  H7   0.020

