# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 05:15:38 2020
#   Inital geometry file: a 94 line input string
#   Ligand name: (5Z)-5-(2-amino-1,3-thiazol-4-yl)-1,1-dihydroxy-8,8-dimethyl-4-oxo-7-oxa-3,6-diaza-1-boranon-5-en-9-oic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(O\N=C(/C(=O)NCB(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
 CB4  CB4  '(5Z)-5-(2-amino-1,3-thiazol-4-yl)-1,1-dihydroxy-8,8-dimethyl-4-oxo-7-oxa-3,6-diaza-1-boranon-5-en-9-oic acid'  ligand  36  22  .  2021-08-07  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CB4
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
 CB4  B     B  B      0   0.494  -2.6605  -3.0141  -0.1801
 CB4  OB1   O  OH1    0  -0.660  -3.3597  -1.9616   0.3070
 CB4  OB2   O  OH1    0  -0.628  -3.1147  -4.2842   0.0187
 CB4  C7    C  CH2    0  -0.527  -1.3356  -2.8710  -1.0570
 CB4  N10   N  NH1    0  -0.605  -0.7401  -1.5517  -0.9703
 CB4  C11   C  C      0   0.462  -0.3433  -1.0473   0.1960
 CB4  O12   O  O      0  -0.473  -0.2944  -1.6834   1.2381
 CB4  C13   C  C      0   0.027  -0.0414   0.4297   0.1671
 CB4  N16   N  N      0  -0.079   1.1284   0.9209   0.1029
 CB4  O17   O  O2     0  -0.397   2.0865  -0.0199   0.0072
 CB4  C18   C  CT     0   0.113   3.4050   0.5600  -0.0517
 CB4  C14   C  C      0   0.412  -1.1948   1.3221   0.2859
 CB4  C15   C  C1     0  -0.572  -1.1557   2.6726   0.3911
 CB4  S16   S  S2     0   0.206  -2.7593   3.2935   0.5120
 CB4  C17   C  C      0   0.312  -3.3751   1.6691   0.4168
 CB4  N18   N  NH2    0  -0.819  -4.6978   1.4200   0.4113
 CB4  N19   N  N      0  -0.547  -2.4506   0.7600   0.3014
 CB4  C19   C  CH3    0  -0.669   3.5353   1.4352  -1.2928
 CB4  C20   C  CH3    0  -0.670   3.6803   1.3595   1.2165
 CB4  C21   C  C      0   0.398   4.3897  -0.6363  -0.1487
 CB4  O2A   O  O      0  -0.587   3.9174  -1.7830  -0.1759
 CB4  O2B   O  OC    -1  -0.612   5.5919  -0.3110  -0.1923
 CB4  HB1O  H  HOH1   0   0.501  -2.9591  -1.0759   0.1938
 CB4  HB2O  H  HOH1   0   0.484  -3.9330  -4.3255   0.5249
 CB4  HC71  H  HCH2   0   0.266  -1.5887  -3.0398  -2.1056
 CB4  HC72  H  HCH2   0   0.256  -0.6030  -3.6413  -0.8013
 CB4  H10N  H  HNH1   0   0.411  -0.7614  -0.9535  -1.7802
 CB4  H15C  H  H      0   0.306  -0.2978   3.3241   0.4100
 CB4  H181  H  HNH2   0   0.413  -5.3315   2.1179   0.7630
 CB4  H182  H  HNH2   0   0.406  -4.9872   0.4689   0.5760
 CB4  H191  H  HCH3   0   0.231   4.5458   1.8339  -1.3573
 CB4  H192  H  HCH3   0   0.228   3.3419   0.8655  -2.2041
 CB4  H193  H  HCH3   0   0.230   2.8424   2.2773  -1.2626
 CB4  H201  H  HCH3   0   0.230   2.9893   2.1975   1.3159
 CB4  H202  H  HCH3   0   0.228   3.5927   0.7352   2.1083
 CB4  H203  H  HCH3   0   0.231   4.6919   1.7593   1.1880

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
 CB4  B    OB1   single    1.354  0.020  1.354
 CB4  B    OB2   single    1.363  0.020  1.363
 CB4  B    C7    single    1.595  0.020  1.595
 CB4  OB1  HB1O  single    0.850  0.020  0.980
 CB4  OB2  HB2O  single    0.850  0.020  0.980
 CB4  C7   N10   single    1.450  0.020  1.450
 CB4  C7   HC71  single    0.970  0.020  1.090
 CB4  C7   HC72  single    0.970  0.020  1.090
 CB4  N10  C11   single    1.331  0.020  1.331
 CB4  N10  H10N  single    0.860  0.020  1.020
 CB4  C11  O12   double    1.222  0.020  1.222
 CB4  C11  C13   single    1.508  0.020  1.508
 CB4  C13  N16   double    1.270  0.020  1.270
 CB4  C13  C14   single    1.463  0.020  1.463
 CB4  N16  O17   single    1.346  0.020  1.346
 CB4  O17  C18   single    1.442  0.020  1.442
 CB4  C18  C19   single    1.524  0.020  1.524
 CB4  C18  C20   single    1.524  0.020  1.524
 CB4  C18  C21   single    1.553  0.020  1.553
 CB4  C14  C15   aromatic  1.355  0.020  1.355
 CB4  C14  N19   aromatic  1.376  0.020  1.376
 CB4  C15  S16   aromatic  1.724  0.020  1.724
 CB4  C15  H15C  single    0.930  0.020  1.080
 CB4  S16  C17   aromatic  1.740  0.020  1.740
 CB4  C17  N18   single    1.346  0.020  1.346
 CB4  C17  N19   aromatic  1.302  0.020  1.302
 CB4  N18  H181  single    0.890  0.020  1.040
 CB4  N18  H182  single    0.890  0.020  1.040
 CB4  C19  H191  single    0.970  0.020  1.090
 CB4  C19  H192  single    0.970  0.020  1.090
 CB4  C19  H193  single    0.970  0.020  1.090
 CB4  C20  H201  single    0.970  0.020  1.090
 CB4  C20  H202  single    0.970  0.020  1.090
 CB4  C20  H203  single    0.970  0.020  1.090
 CB4  C21  O2A   deloc     1.240  0.020  1.240
 CB4  C21  O2B   deloc     1.246  0.020  1.246

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
 CB4  C7    B    OB2   116.13  3.000
 CB4  C7    B    OB1   123.83  3.000
 CB4  OB2   B    OB1   119.97  3.000
 CB4  HB1O  OB1  B     116.77  3.000
 CB4  HB2O  OB2  B     113.55  3.000
 CB4  HC72  C7   HC71  105.72  3.000
 CB4  HC72  C7   N10   110.60  3.000
 CB4  HC71  C7   N10   107.06  3.000
 CB4  HC72  C7   B     111.39  3.000
 CB4  HC71  C7   B     108.75  3.000
 CB4  N10   C7   B     112.94  3.000
 CB4  H10N  N10  C11   119.06  3.000
 CB4  H10N  N10  C7    118.93  3.000
 CB4  C11   N10  C7    121.30  3.000
 CB4  C13   C11  O12   121.22  3.000
 CB4  C13   C11  N10   114.46  3.000
 CB4  O12   C11  N10   124.19  3.000
 CB4  C14   C13  N16   119.62  3.000
 CB4  C14   C13  C11   115.98  3.000
 CB4  N16   C13  C11   124.34  3.000
 CB4  O17   N16  C13   112.88  3.000
 CB4  C18   O17  N16   111.88  3.000
 CB4  C21   C18  C20   109.97  3.000
 CB4  C21   C18  C19   109.71  3.000
 CB4  C20   C18  C19   111.15  3.000
 CB4  C21   C18  O17   105.83  3.000
 CB4  C20   C18  O17   110.01  3.000
 CB4  C19   C18  O17   110.03  3.000
 CB4  N19   C14  C15   115.63  3.000
 CB4  N19   C14  C13   118.12  3.000
 CB4  C15   C14  C13   126.25  3.000
 CB4  H15C  C15  S16   121.44  3.000
 CB4  H15C  C15  C14   128.83  3.000
 CB4  S16   C15  C14   109.73  3.000
 CB4  C17   S16  C15    89.37  3.000
 CB4  N19   C17  N18   124.63  3.000
 CB4  N19   C17  S16   113.92  3.000
 CB4  N18   C17  S16   121.39  3.000
 CB4  H182  N18  H181  114.63  3.000
 CB4  H182  N18  C17   117.14  3.000
 CB4  H181  N18  C17   119.28  3.000
 CB4  C17   N19  C14   111.34  3.000
 CB4  H193  C19  H192  108.26  3.000
 CB4  H193  C19  H191  107.97  3.000
 CB4  H192  C19  H191  107.83  3.000
 CB4  H193  C19  C18   111.49  3.000
 CB4  H192  C19  C18   111.39  3.000
 CB4  H191  C19  C18   109.76  3.000
 CB4  H203  C20  H202  107.82  3.000
 CB4  H203  C20  H201  108.01  3.000
 CB4  H202  C20  H201  108.30  3.000
 CB4  H203  C20  C18   109.81  3.000
 CB4  H202  C20  C18   111.41  3.000
 CB4  H201  C20  C18   111.37  3.000
 CB4  O2B   C21  O2A   127.44  3.000
 CB4  O2B   C21  C18   114.39  3.000
 CB4  O2A   C21  C18   118.17  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
 CB4  CONST_01  C17   S16  C15  C14     0.00   0.0  0
 CB4  CONST_02  S16   C17  N19  C14     0.00   0.0  0
 CB4  CONST_03  C17   N19  C14  C15     0.00   0.0  0
 CB4  CONST_04  N19   C17  S16  C15     0.00   0.0  0
 CB4  CONST_05  N19   C14  C15  S16     0.00   0.0  0
 CB4  CONST_06  S16   C15  C14  C13   180.00   0.0  0
 CB4  CONST_07  C17   N19  C14  C13   180.00   0.0  0
 CB4  CONST_08  N18   C17  N19  C14   180.00   0.0  0
 CB4  CONST_09  N18   C17  S16  C15   180.00   0.0  0
 CB4  CONST_10  H15C  C15  S16  C17   180.00   0.0  0
 CB4  CONST_12  H182  N18  C17  S16   180.00   0.0  0
 CB4  CONST_13  O12   C11  N10  C7      0.00   0.0  0
 CB4  CONST_14  C13   C11  N10  C7    180.00   0.0  0
 CB4  CONST_15  H10N  N10  C11  O12   180.00   0.0  0
 CB4  Var_01    C15   C14  C13  C11   174.39  30.0  2
 CB4  Var_02    C14   C13  N16  O17   179.49   0.0  2
 CB4  Var_03    C11   N10  C7   B      59.23  30.0  3
 CB4  Var_04    N10   C7   B    OB1    16.44  30.0  3
 CB4  Var_05    C19   C18  O17  N16   -61.93  30.0  3
 CB4  Var_06    O2A   C21  C18  O17     0.93  30.0  3
 CB4  Var_07    H191  C19  C18  O17  -177.42  30.0  3
 CB4  Var_08    H201  C20  C18  O17   -62.88  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
 CB4  plan-1  C13   0.020
 CB4  plan-1  C14   0.020
 CB4  plan-1  C15   0.020
 CB4  plan-1  S16   0.020
 CB4  plan-1  C17   0.020
 CB4  plan-1  N18   0.020
 CB4  plan-1  N19   0.020
 CB4  plan-1  H15C  0.020
 CB4  plan-2  C7    0.020
 CB4  plan-2  N10   0.020
 CB4  plan-2  C11   0.020
 CB4  plan-2  O12   0.020
 CB4  plan-2  C13   0.020
 CB4  plan-2  H10N  0.020
 CB4  plan-3  C17   0.020
 CB4  plan-3  N18   0.020
 CB4  plan-3  H181  0.020
 CB4  plan-3  H182  0.020
 CB4  plan-4  C18   0.020
 CB4  plan-4  C21   0.020
 CB4  plan-4  O2A   0.020
 CB4  plan-4  O2B   0.020
 CB4  plan-5  C11   0.020
 CB4  plan-5  C13   0.020
 CB4  plan-5  N16   0.020
 CB4  plan-5  O17   0.020
 CB4  plan-5  C14   0.020

