# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 13:56:56 2022
#   Inital geometry file: a 107 line input string
#   Ligand name: (7Z)-7-(2-amino-1,3-thiazol-4-yl)-1,1,3-trihydroxy-10,10-dimethyl-1,6-dioxo-2,9-dioxa-5,8-diaza-1lambda~5~-phospha-3-boraundec-7-en-11-oic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(O\N=C(/C(=O)NCB(O)O[P](O)(O)=O)c1csc(N)n1)C(O)=O
#
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
 LP0  LP0  '(7Z)-7-(2-amino-1,3-thiazol-4-yl)-1,1,3-trihydroxy-10,10-dimethyl-1,6-dioxo-2,9-dioxa-5,8-diaza-1lambda~5~-phospha-3-boraundec-7-en-11-oic acid'  ligand  39  26  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_LP0
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
 LP0  O5   O  OP    -1  -0.832  16.2722  -14.3912  42.9694
 LP0  P1   P  P      0   1.139  16.7118  -12.9490  42.8420
 LP0  O2   O  OP    -1  -0.918  17.7339  -12.4588  43.8485
 LP0  O3   O  O      0  -0.799  15.5486  -11.9517  42.5934
 LP0  O20  O  O2     0  -0.612  17.5588  -12.9100  41.3413
 LP0  B1   B  B      0   0.668  17.2739  -12.0679  40.3111
 LP0  O21  O  OH1    0  -0.785  16.2219  -11.2193  40.3244
 LP0  C1   C  CH2    0  -0.495  18.2681  -12.0767  39.0508
 LP0  N2   N  NH1    0  -0.628  19.3872  -11.1853  39.3125
 LP0  C3   C  C      0   0.497  20.4760  -11.1549  38.5541
 LP0  O4   O  O      0  -0.482  20.6660  -11.8080  37.5355
 LP0  C5   C  C      0  -0.070  21.5205  -10.1601  39.0145
 LP0  N6   N  N      0  -0.037  22.0770  -10.1424  40.1585
 LP0  O7   O  O2     0  -0.332  21.7366  -11.2075  40.9328
 LP0  C8   C  CT     0   0.040  21.6941  -10.8691  42.3242
 LP0  C11  C  C      0   0.443  20.4945   -9.9257  42.6219
 LP0  O13  O  OC    -1  -0.667  20.5064   -9.3735  43.7311
 LP0  O12  O  O      0  -0.514  19.5962   -9.8317  41.7522
 LP0  C10  C  CH3    0  -0.639  21.4384  -12.2025  43.0196
 LP0  C9   C  CH3    0  -0.657  23.0218  -10.2796  42.7851
 LP0  C14  C  CR5    0   0.407  21.9282   -9.1397  38.0463
 LP0  N18  N  N      0  -0.471  21.0053   -8.6841  37.1410
 LP0  C17  C  CR5    0   0.152  21.5132   -7.7622  36.3844
 LP0  N19  N  NH2    0  -0.818  20.8589   -7.1532  35.3698
 LP0  S16  S  S2     0   0.282  23.1862   -7.3947  36.7254
 LP0  C15  C  CR15   0  -0.596  23.1597   -8.5748  37.9820
 LP0  H3   H  HOH1   0   0.421  15.7780  -11.3858  41.2387
 LP0  H4   H  HCH2   0   0.221  17.7533  -11.7628  38.1365
 LP0  H5   H  HCH2   0   0.234  18.6406  -13.0889  38.8627
 LP0  H6   H  HNH1   0   0.392  19.4293  -10.6722  40.2034
 LP0  H8   H  HCH3   0   0.218  21.3980  -12.0526  44.0970
 LP0  H9   H  HCH3   0   0.234  20.4910  -12.6455  42.7092
 LP0  H10  H  HCH3   0   0.249  22.2404  -12.9122  42.8079
 LP0  H11  H  HCH3   0   0.222  23.0231  -10.1719  43.8675
 LP0  H12  H  HCH3   0   0.214  23.8462  -10.9428  42.5159
 LP0  H13  H  HCH3   0   0.273  23.2190   -9.2999  42.3518
 LP0  H14  H  HNH2   0   0.381  19.8547   -7.2396  35.3805
 LP0  H15  H  HNH2   0   0.380  21.1941   -6.2624  35.0417
 LP0  H16  H  HCR5   0   0.285  24.0332   -8.7891  38.5758

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
 LP0  N19  C17  single    1.352  0.020  1.352
 LP0  C17  N18  aromatic  1.296  0.020  1.296
 LP0  C17  S16  aromatic  1.747  0.020  1.747
 LP0  N18  C14  aromatic  1.371  0.020  1.371
 LP0  S16  C15  aromatic  1.724  0.020  1.724
 LP0  O4   C3   double    1.225  0.020  1.225
 LP0  C14  C15  aromatic  1.356  0.020  1.356
 LP0  C14  C5   single    1.464  0.020  1.464
 LP0  C3   C5   single    1.514  0.020  1.514
 LP0  C3   N2   single    1.327  0.020  1.327
 LP0  C5   N6   double    1.272  0.020  1.272
 LP0  C1   N2   single    1.454  0.020  1.454
 LP0  C1   B1   single    1.605  0.020  1.605
 LP0  B1   O21  single    1.352  0.020  1.352
 LP0  B1   O20  single    1.361  0.020  1.361
 LP0  N6   O7   single    1.360  0.020  1.360
 LP0  O20  P1   single    1.724  0.020  1.724
 LP0  O7   C8   single    1.433  0.020  1.433
 LP0  O3   P1   deloc     1.552  0.020  1.552
 LP0  P1   O5   deloc     1.513  0.020  1.513
 LP0  P1   O2   deloc     1.516  0.020  1.516
 LP0  O12  C11  deloc     1.254  0.020  1.254
 LP0  C8   C9   single    1.524  0.020  1.524
 LP0  C8   C11  single    1.555  0.020  1.555
 LP0  C8   C10  single    1.525  0.020  1.525
 LP0  C11  O13  deloc     1.239  0.020  1.239
 LP0  O21  H3   single    0.850  0.020  0.980
 LP0  C1   H4   single    0.970  0.020  1.090
 LP0  C1   H5   single    0.970  0.020  1.090
 LP0  N2   H6   single    0.860  0.020  1.020
 LP0  C10  H8   single    0.970  0.020  1.090
 LP0  C10  H9   single    0.970  0.020  1.090
 LP0  C10  H10  single    0.970  0.020  1.090
 LP0  C9   H11  single    0.970  0.020  1.090
 LP0  C9   H12  single    0.970  0.020  1.090
 LP0  C9   H13  single    0.970  0.020  1.090
 LP0  N19  H14  single    0.890  0.020  1.040
 LP0  N19  H15  single    0.890  0.020  1.040
 LP0  C15  H16  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
 LP0  O20  P1   O3   102.37  3.000
 LP0  O3   P1   O2   113.82  3.000
 LP0  O20  P1   O2   103.85  3.000
 LP0  O2   P1   O5   116.63  3.000
 LP0  O3   P1   O5   114.09  3.000
 LP0  O20  P1   O5   103.75  3.000
 LP0  B1   O20  P1   124.77  3.000
 LP0  C1   B1   O21  119.56  3.000
 LP0  O21  B1   O20  122.95  3.000
 LP0  C1   B1   O20  117.47  3.000
 LP0  H3   O21  B1   104.05  3.000
 LP0  H5   C1   H4   106.35  3.000
 LP0  H5   C1   N2   109.62  3.000
 LP0  H4   C1   N2   109.65  3.000
 LP0  H5   C1   B1   110.53  3.000
 LP0  H4   C1   B1   111.26  3.000
 LP0  N2   C1   B1   109.39  3.000
 LP0  H6   N2   C3   116.73  3.000
 LP0  H6   N2   C1   119.53  3.000
 LP0  C3   N2   C1   122.85  3.000
 LP0  C5   C3   O4   119.75  3.000
 LP0  C5   C3   N2   114.03  3.000
 LP0  O4   C3   N2   126.17  3.000
 LP0  C14  C5   N6   117.58  3.000
 LP0  N6   C5   C3   125.75  3.000
 LP0  C14  C5   C3   116.67  3.000
 LP0  O7   N6   C5   113.05  3.000
 LP0  C8   O7   N6   112.04  3.000
 LP0  C9   C8   C10  110.26  3.000
 LP0  C10  C8   C11  108.29  3.000
 LP0  C9   C8   C11  112.30  3.000
 LP0  C10  C8   O7   103.95  3.000
 LP0  C11  C8   O7   110.62  3.000
 LP0  C9   C8   O7   111.06  3.000
 LP0  O12  C11  O13  126.46  3.000
 LP0  O13  C11  C8   115.74  3.000
 LP0  O12  C11  C8   117.74  3.000
 LP0  H10  C10  H9   108.60  3.000
 LP0  H10  C10  H8   107.98  3.000
 LP0  H9   C10  H8   107.78  3.000
 LP0  H10  C10  C8   110.90  3.000
 LP0  H9   C10  C8   111.77  3.000
 LP0  H8   C10  C8   109.69  3.000
 LP0  H13  C9   H12  108.15  3.000
 LP0  H13  C9   H11  107.86  3.000
 LP0  H12  C9   H11  107.74  3.000
 LP0  H13  C9   C8   112.66  3.000
 LP0  H12  C9   C8   110.38  3.000
 LP0  H11  C9   C8   109.90  3.000
 LP0  C15  C14  N18  116.20  3.000
 LP0  C15  C14  C5   125.05  3.000
 LP0  N18  C14  C5   118.74  3.000
 LP0  C17  N18  C14  110.98  3.000
 LP0  S16  C17  N19  121.01  3.000
 LP0  S16  C17  N18  114.27  3.000
 LP0  N19  C17  N18  124.65  3.000
 LP0  H15  N19  H14  114.27  3.000
 LP0  H15  N19  C17  118.81  3.000
 LP0  H14  N19  C17  115.82  3.000
 LP0  C15  S16  C17   89.06  3.000
 LP0  H16  C15  S16  121.68  3.000
 LP0  H16  C15  C14  128.82  3.000
 LP0  S16  C15  C14  109.49  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
 LP0  CONST_01  S16  C17  N18  C14     0.00   0.0  0
 LP0  CONST_02  C17  S16  C15  C14     0.00   0.0  0
 LP0  CONST_03  C15  S16  C17  N18     0.00   0.0  0
 LP0  CONST_04  S16  C15  C14  N18     0.00   0.0  0
 LP0  CONST_05  C15  C14  N18  C17     0.00   0.0  0
 LP0  CONST_06  C17  N18  C14  C5    180.00   0.0  0
 LP0  CONST_07  S16  C15  C14  C5    180.00   0.0  0
 LP0  CONST_08  N19  C17  N18  C14   180.00   0.0  0
 LP0  CONST_09  C15  S16  C17  N19   180.00   0.0  0
 LP0  CONST_10  H16  C15  C14  N18   180.00   0.0  0
 LP0  CONST_13  O4   C3   N2   C1      0.00   0.0  0
 LP0  CONST_14  C5   C3   N2   C1    180.00   0.0  0
 LP0  CONST_15  H6   N2   C3   O4    180.00   0.0  0
 LP0  Var_01    N18  C14  C5   C3     32.25  30.0  2
 LP0  Var_02    C14  C5   N6   O7   -173.53   0.0  2
 LP0  Var_03    C1   B1   O20  P1    173.89  30.0  2
 LP0  Var_04    N2   C1   B1   O20   -85.12  30.0  1
 LP0  Var_05    C3   N2   C1   B1    168.49  30.0  3
 LP0  Var_06    C9   C8   O7   N6    -56.00  30.0  3
 LP0  Var_07    O12  C11  C8   O7     15.41  30.0  3
 LP0  Var_08    H11  C9   C8   O7   -171.35  30.0  3
 LP0  Var_09    H8   C10  C8   O7    179.45  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
 LP0  plan-1  C5   0.020
 LP0  plan-1  C14  0.020
 LP0  plan-1  N18  0.020
 LP0  plan-1  C17  0.020
 LP0  plan-1  N19  0.020
 LP0  plan-1  S16  0.020
 LP0  plan-1  C15  0.020
 LP0  plan-1  H16  0.020
 LP0  plan-2  C1   0.020
 LP0  plan-2  N2   0.020
 LP0  plan-2  C3   0.020
 LP0  plan-2  O4   0.020
 LP0  plan-2  C5   0.020
 LP0  plan-2  H6   0.020
 LP0  plan-3  C17  0.020
 LP0  plan-3  N19  0.020
 LP0  plan-3  H14  0.020
 LP0  plan-3  H15  0.020
 LP0  plan-4  C8   0.020
 LP0  plan-4  C11  0.020
 LP0  plan-4  O13  0.020
 LP0  plan-4  O12  0.020
 LP0  plan-5  C3   0.020
 LP0  plan-5  C5   0.020
 LP0  plan-5  N6   0.020
 LP0  plan-5  O7   0.020
 LP0  plan-5  C14  0.020

