# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 09:05:51 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  37  22  .  2021-08-08  2021-08-08  
;
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   0.496  -0.8645  -3.5207  -0.3345
 CB4  OB1   O  OH1   0  -0.640   0.4769  -3.4645  -0.5448
 CB4  OB2   O  OH1   0  -0.624  -1.5941  -4.4866  -0.9592
 CB4  C7    C  CH2   0  -0.524  -1.6343  -2.5950   0.7101
 CB4  N10   N  NH1   0  -0.605  -1.1784  -1.2188   0.6702
 CB4  C11   C  C     0   0.503  -1.0182  -0.5917  -0.4898
 CB4  O12   O  O     0  -0.477  -1.2571  -1.0981  -1.5779
 CB4  C13   C  C     0   0.042  -0.4855   0.8173  -0.4085
 CB4  N16   N  N     0  -0.080   0.7339   1.0833  -0.1668
 CB4  O17   O  O2    0  -0.411   1.4755  -0.0335   0.0379
 CB4  C18   C  CT    0   0.126   2.8163   0.2846   0.4046
 CB4  C14   C  CR5   0   0.339  -1.4148   1.9084  -0.6868
 CB4  C15   C  CR15  0  -0.545  -1.0740   3.1926  -0.9633
 CB4  S16   S  S2    0   0.192  -2.5031   4.1261  -1.1898
 CB4  C17   C  CR5   0   0.268  -3.4563   2.6943  -0.8888
 CB4  N18   N  NH2   0  -0.819  -4.8043   2.7273  -0.9696
 CB4  N19   N  N     0  -0.456  -2.7555   1.6300  -0.6481
 CB4  C19   C  CH3   0  -0.666   3.5516   0.9488  -0.7564
 CB4  C20   C  CH3   0  -0.673   2.8575   1.1458   1.6656
 CB4  C21   C  C     0   0.555   3.4135  -1.0857   0.7043
 CB4  O2A   O  O     0  -0.433   2.8073  -2.1267   0.6720
 CB4  O2B   O  OH1   0  -0.582   4.6918  -0.9943   1.0177
 CB4  HB1O  H  HOH1  0   0.479   0.9611  -2.7797  -0.0661
 CB4  HB2O  H  HOH1  0   0.485  -1.0688  -5.0597  -1.5277
 CB4  HC71  H  HCH2  0   0.263  -1.4462  -2.9665   1.7196
 CB4  HC72  H  HCH2  0   0.249  -2.7171  -2.6454   0.5609
 CB4  H10N  H  HNH1  0   0.412  -0.9933  -0.7305   1.5314
 CB4  H15C  H  HCR5  0   0.304  -0.0925   3.6290  -1.0514
 CB4  H181  H  HNH2  0   0.407  -5.2744   3.6064  -0.8315
 CB4  H182  H  HNH2  0   0.404  -5.2880   1.9356  -0.5755
 CB4  H191  H  HCH3  0   0.250   4.5785   1.1824  -0.4832
 CB4  H192  H  HCH3  0   0.251   3.5662   0.3098  -1.6401
 CB4  H193  H  HCH3  0   0.257   3.0552   1.8837  -1.0140
 CB4  H201  H  HCH3  0   0.259   2.4040   2.1159   1.4678
 CB4  H202  H  HCH3  0   0.252   2.3206   0.6740   2.4895
 CB4  H203  H  HCH3  0   0.253   3.8850   1.3186   1.9795
 CB4  H2BO  H  HOH1  0   0.492   5.0543  -1.8714   1.2166

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    1.359  0.020  1.359
 CB4  B    OB2   single    1.362  0.020  1.362
 CB4  B    C7    single    1.594  0.020  1.594
 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    1.328  0.020  1.328
 CB4  N10  H10N  single    0.860  0.020  1.020
 CB4  C11  O12   double    1.224  0.020  1.224
 CB4  C11  C13   single    1.508  0.020  1.508
 CB4  C13  N16   double    1.271  0.020  1.271
 CB4  C13  C14   single    1.460  0.020  1.460
 CB4  N16  O17   single    1.356  0.020  1.356
 CB4  O17  C18   single    1.426  0.020  1.426
 CB4  C18  C19   single    1.526  0.020  1.526
 CB4  C18  C20   single    1.528  0.020  1.528
 CB4  C18  C21   single    1.524  0.020  1.524
 CB4  C14  C15   aromatic  1.357  0.020  1.357
 CB4  C14  N19   aromatic  1.370  0.020  1.370
 CB4  C15  S16   aromatic  1.722  0.020  1.722
 CB4  C15  H15C  single    0.930  0.020  1.080
 CB4  S16  C17   aromatic  1.746  0.020  1.746
 CB4  C17  N18   single    1.351  0.020  1.351
 CB4  C17  N19   aromatic  1.297  0.020  1.297
 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   double    1.205  0.020  1.205
 CB4  C21  O2B   single    1.319  0.020  1.319
 CB4  O2B  H2BO  single    0.850  0.020  0.980

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   116.98  3.000
 CB4  C7    B    OB1   123.65  3.000
 CB4  OB2   B    OB1   119.15  3.000
 CB4  HB1O  OB1  B     116.58  3.000
 CB4  HB2O  OB2  B     113.61  3.000
 CB4  HC72  C7   HC71  106.32  3.000
 CB4  HC72  C7   N10   110.55  3.000
 CB4  HC71  C7   N10   107.10  3.000
 CB4  HC72  C7   B     111.21  3.000
 CB4  HC71  C7   B     108.97  3.000
 CB4  N10   C7   B     112.41  3.000
 CB4  H10N  N10  C11   119.72  3.000
 CB4  H10N  N10  C7    119.62  3.000
 CB4  C11   N10  C7    120.66  3.000
 CB4  C13   C11  O12   120.23  3.000
 CB4  C13   C11  N10   115.88  3.000
 CB4  O12   C11  N10   123.89  3.000
 CB4  C14   C13  N16   119.37  3.000
 CB4  C14   C13  C11   117.58  3.000
 CB4  N16   C13  C11   122.98  3.000
 CB4  O17   N16  C13   112.39  3.000
 CB4  C18   O17  N16   111.67  3.000
 CB4  C21   C18  C20   109.50  3.000
 CB4  C21   C18  C19   110.61  3.000
 CB4  C20   C18  C19   111.69  3.000
 CB4  C21   C18  O17   102.62  3.000
 CB4  C20   C18  O17   111.31  3.000
 CB4  C19   C18  O17   110.76  3.000
 CB4  N19   C14  C15   116.35  3.000
 CB4  N19   C14  C13   117.76  3.000
 CB4  C15   C14  C13   125.88  3.000
 CB4  H15C  C15  S16   121.70  3.000
 CB4  H15C  C15  C14   128.95  3.000
 CB4  S16   C15  C14   109.35  3.000
 CB4  C17   S16  C15    89.19  3.000
 CB4  N19   C17  N18   124.78  3.000
 CB4  N19   C17  S16   114.20  3.000
 CB4  N18   C17  S16   120.96  3.000
 CB4  H182  N18  H181  114.09  3.000
 CB4  H182  N18  C17   115.87  3.000
 CB4  H181  N18  C17   118.63  3.000
 CB4  C17   N19  C14   110.91  3.000
 CB4  H193  C19  H192  108.50  3.000
 CB4  H193  C19  H191  107.77  3.000
 CB4  H192  C19  H191  108.45  3.000
 CB4  H193  C19  C18   109.51  3.000
 CB4  H192  C19  C18   111.58  3.000
 CB4  H191  C19  C18   110.93  3.000
 CB4  H203  C20  H202  108.40  3.000
 CB4  H203  C20  H201  107.70  3.000
 CB4  H202  C20  H201  108.52  3.000
 CB4  H203  C20  C18   110.68  3.000
 CB4  H202  C20  C18   111.49  3.000
 CB4  H201  C20  C18   109.94  3.000
 CB4  O2B   C21  O2A   123.61  3.000
 CB4  O2B   C21  C18   111.35  3.000
 CB4  O2A   C21  C18   125.04  3.000
 CB4  H2BO  O2B  C21   110.39  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  CONST_16  H2BO  O2B  C21  C18   180.00   0.0  0
 CB4  Var_01    C15   C14  C13  C11  -163.95  30.0  2
 CB4  Var_02    C14   C13  N16  O17  -178.43   0.0  2
 CB4  Var_03    C11   N10  C7   B      46.17  30.0  3
 CB4  Var_04    N10   C7   B    OB1    42.76  30.0  3
 CB4  Var_05    C19   C18  O17  N16   -66.92  30.0  3
 CB4  Var_06    O2A   C21  C18  O17    -2.92  30.0  3
 CB4  Var_07    H191  C19  C18  O17  -179.35  30.0  3
 CB4  Var_08    H201  C20  C18  O17   -65.48  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-4  H2BO  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

