# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 22:29:03 2021
#   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  42  26  .  2022-03-22  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

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  OH1   0  -0.711  14.9752  -11.7836  43.0405
 LP0  P1   P  P     0   1.515  16.3569  -12.0545  42.3159
 LP0  O2   O  OH1   0  -0.724  16.3838  -13.6268  42.1277
 LP0  O3   O  O     0  -0.713  17.5361  -11.4256  42.9633
 LP0  O20  O  O2    0  -0.560  16.0971  -11.5675  40.8219
 LP0  B1   B  B     0   0.583  17.0078  -11.3931  39.7885
 LP0  O21  O  OH1   0  -0.570  16.6547  -10.6145  38.7545
 LP0  C1   C  CH2   0  -0.549  18.4369  -12.0831  39.7550
 LP0  N2   N  NH1   0  -0.626  19.4935  -11.0923  39.7047
 LP0  C3   C  C     0   0.506  20.6614  -11.2876  39.0844
 LP0  O4   O  O     0  -0.466  20.9500  -12.2551  38.4040
 LP0  C5   C  C     0   0.027  21.6401  -10.1546  39.3042
 LP0  N6   N  N     0  -0.099  22.4132  -10.1092  40.3138
 LP0  O7   O  O2    0  -0.411  22.3303  -11.2618  41.0543
 LP0  C8   C  CT    0   0.110  22.3140  -11.0449  42.4781
 LP0  C11  C  C     0   0.550  20.8332  -10.7486  42.7651
 LP0  O13  O  OH1   0  -0.615  20.1270  -11.8241  43.0194
 LP0  O12  O  O     0  -0.456  20.3675   -9.6357  42.6749
 LP0  C10  C  CH3   0  -0.667  22.7961  -12.3544  43.0783
 LP0  C9   C  CH3   0  -0.679  23.1963   -9.8931  42.9246
 LP0  C14  C  CR5   0   0.345  21.6904   -9.0971  38.3008
 LP0  N18  N  N     0  -0.451  20.6921   -9.0569  37.3642
 LP0  C17  C  CR5   0   0.267  20.8617   -8.0619  36.5506
 LP0  N19  N  NH2   0  -0.819  20.0699   -7.7931  35.4903
 LP0  S16  S  S2    0   0.196  22.2809   -7.0987  36.8827
 LP0  C15  C  CR15  0  -0.539  22.6424   -8.1333  38.2094
 LP0  H1   H  HOH1  0   0.510  14.9134  -10.9302  43.4923
 LP0  H2   H  HOH1  0   0.511  16.6520  -14.1315  42.9088
 LP0  H3   H  HOH1  0   0.500  15.7874  -10.1989  38.8274
 LP0  H4   H  HCH2  0   0.276  18.4824  -12.6846  38.8438
 LP0  H5   H  HCH2  0   0.259  18.6151  -12.7809  40.5774
 LP0  H6   H  HNH1  0   0.412  19.3893  -10.2497  40.2483
 LP0  H7   H  HOH1  0   0.486  19.1509  -11.6297  43.0480
 LP0  H8   H  HCH3  0   0.243  22.6709  -12.3446  44.1604
 LP0  H9   H  HCH3  0   0.250  22.2596  -13.2150  42.6823
 LP0  H10  H  HCH3  0   0.245  23.8578  -12.4826  42.8668
 LP0  H11  H  HCH3  0   0.245  23.1756   -9.8362  44.0133
 LP0  H12  H  HCH3  0   0.246  24.2284  -10.0680  42.6206
 LP0  H13  H  HCH3  0   0.253  22.8778   -8.9327  42.5296
 LP0  H14  H  HNH2  0   0.404  19.1641   -8.2351  35.4956
 LP0  H15  H  HNH2  0   0.408  20.0730   -6.8636  35.1046
 LP0  H16  H  HCR5  0   0.307  23.5146   -7.9835  38.8248

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    1.350  0.020  1.350
 LP0  C17  N18  aromatic  1.296  0.020  1.296
 LP0  C17  S16  aromatic  1.747  0.020  1.747
 LP0  N18  C14  aromatic  1.370  0.020  1.370
 LP0  S16  C15  aromatic  1.721  0.020  1.721
 LP0  O4   C3   double    1.218  0.020  1.218
 LP0  C14  C15  aromatic  1.358  0.020  1.358
 LP0  C14  C5   single    1.459  0.020  1.459
 LP0  C3   C5   single    1.513  0.020  1.513
 LP0  C3   N2   single    1.337  0.020  1.337
 LP0  C5   N6   double    1.272  0.020  1.272
 LP0  C1   N2   single    1.449  0.020  1.449
 LP0  C1   B1   single    1.587  0.020  1.587
 LP0  B1   O21  single    1.342  0.020  1.342
 LP0  B1   O20  single    1.388  0.020  1.388
 LP0  N6   O7   single    1.372  0.020  1.372
 LP0  O20  P1   single    1.593  0.020  1.593
 LP0  O7   C8   single    1.440  0.020  1.440
 LP0  O3   P1   double    1.485  0.020  1.485
 LP0  P1   O5   single    1.584  0.020  1.584
 LP0  P1   O2   single    1.584  0.020  1.584
 LP0  O12  C11  double    1.210  0.020  1.210
 LP0  C8   C9   single    1.518  0.020  1.518
 LP0  C8   C11  single    1.537  0.020  1.537
 LP0  C8   C10  single    1.519  0.020  1.519
 LP0  C11  O13  single    1.312  0.020  1.312
 LP0  O5   H1   single    0.850  0.020  0.980
 LP0  O2   H2   single    0.850  0.020  0.980
 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  O13  H7   single    0.850  0.020  0.980
 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  H1   O5   P1   114.85  3.000
 LP0  O20  P1   O3   114.14  3.000
 LP0  O3   P1   O2   117.31  3.000
 LP0  O20  P1   O2   101.24  3.000
 LP0  O2   P1   O5   103.83  3.000
 LP0  O3   P1   O5   114.89  3.000
 LP0  O20  P1   O5   103.57  3.000
 LP0  H2   O2   P1   115.25  3.000
 LP0  B1   O20  P1   129.02  3.000
 LP0  C1   B1   O21  118.23  3.000
 LP0  O21  B1   O20  118.28  3.000
 LP0  C1   B1   O20  123.48  3.000
 LP0  H3   O21  B1   115.37  3.000
 LP0  H5   C1   H4   105.61  3.000
 LP0  H5   C1   N2   110.10  3.000
 LP0  H4   C1   N2   108.48  3.000
 LP0  H5   C1   B1   114.10  3.000
 LP0  H4   C1   B1   107.12  3.000
 LP0  N2   C1   B1   111.10  3.000
 LP0  H6   N2   C3   117.56  3.000
 LP0  H6   N2   C1   118.51  3.000
 LP0  C3   N2   C1   123.59  3.000
 LP0  C5   C3   O4   121.52  3.000
 LP0  C5   C3   N2   112.85  3.000
 LP0  O4   C3   N2   125.63  3.000
 LP0  C14  C5   N6   119.93  3.000
 LP0  N6   C5   C3   122.34  3.000
 LP0  C14  C5   C3   117.72  3.000
 LP0  O7   N6   C5   111.19  3.000
 LP0  C8   O7   N6   114.05  3.000
 LP0  C9   C8   C10  110.70  3.000
 LP0  C10  C8   C11  113.46  3.000
 LP0  C9   C8   C11  111.02  3.000
 LP0  C10  C8   O7   104.90  3.000
 LP0  C11  C8   O7   102.97  3.000
 LP0  C9   C8   O7   113.48  3.000
 LP0  O12  C11  O13  124.16  3.000
 LP0  O13  C11  C8   113.38  3.000
 LP0  O12  C11  C8   122.29  3.000
 LP0  H7   O13  C11  111.92  3.000
 LP0  H10  C10  H9   108.45  3.000
 LP0  H10  C10  H8   107.80  3.000
 LP0  H9   C10  H8   108.16  3.000
 LP0  H10  C10  C8   109.50  3.000
 LP0  H9   C10  C8   112.42  3.000
 LP0  H8   C10  C8   110.38  3.000
 LP0  H13  C9   H12  108.55  3.000
 LP0  H13  C9   H11  108.14  3.000
 LP0  H12  C9   H11  107.74  3.000
 LP0  H13  C9   C8   113.17  3.000
 LP0  H12  C9   C8   110.28  3.000
 LP0  H11  C9   C8   108.80  3.000
 LP0  C15  C14  N18  116.37  3.000
 LP0  C15  C14  C5   125.81  3.000
 LP0  N18  C14  C5   117.81  3.000
 LP0  C17  N18  C14  110.88  3.000
 LP0  S16  C17  N19  121.05  3.000
 LP0  S16  C17  N18  114.21  3.000
 LP0  N19  C17  N18  124.67  3.000
 LP0  H15  N19  H14  114.19  3.000
 LP0  H15  N19  C17  118.88  3.000
 LP0  H14  N19  C17  115.82  3.000
 LP0  C15  S16  C17   89.19  3.000
 LP0  H16  C15  S16  121.78  3.000
 LP0  H16  C15  C14  128.86  3.000
 LP0  S16  C15  C14  109.35  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  CONST_16  H7   O13  C11  C8    180.00   0.0  0
 LP0  Var_01    N18  C14  C5   C3     11.97  30.0  3
 LP0  Var_02    C14  C5   N6   O7   -172.84   0.0  2
 LP0  Var_03    C1   B1   O20  P1     20.41  30.0  1
 LP0  Var_04    N2   C1   B1   O20  -120.19  30.0  2
 LP0  Var_05    C3   N2   C1   B1   -148.23  30.0  3
 LP0  Var_06    C9   C8   O7   N6    -36.19  30.0  3
 LP0  Var_07    O12  C11  C8   O7    -86.46  30.0  3
 LP0  Var_08    H11  C9   C8   O7   -176.54  30.0  3
 LP0  Var_09    H8   C10  C8   O7   -171.13  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-4  H7   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

