# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 13:59:18 2022
#   Inital geometry file: a 81 line input string
#   Ligand name: [({[3-(2-chlorophenyl)-5-methylisoxazol-4-yl]carbonyl}amino)methyl]boronic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1onc(c2ccccc2Cl)c1C(=O)NCB(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
 105  105  '[({[3-(2-chlorophenyl)-5-methylisoxazol-4-yl]carbonyl}amino)methyl]boronic acid'  ligand  32  20  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_105
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
 105  B    B   B     0   0.508  -1.0869   1.4096   3.6447
 105  O1   O   OH1   0  -0.687  -1.1607   1.3717   5.0014
 105  O2   O   OH1   0  -0.527  -0.5853   2.5206   3.0248
 105  C3   C   CH2   0  -0.523  -1.7184   0.2045   2.8164
 105  N4   N   NH1   0  -0.689  -0.9039  -0.1317   1.6624
 105  C5   C   C     0   0.331   0.4203  -0.2789   1.7921
 105  O6   O   O     0  -0.360   0.9765  -0.1181   2.8779
 105  C7   C   CR5   0  -0.223   1.1885  -0.6159   0.5810
 105  N11  N   N     0  -0.179   1.7948  -0.9546  -1.5599
 105  O10  O   O     0  -0.287   2.8509  -1.1827  -0.7305
 105  C8   C   CR5   0   0.289   2.5082  -0.9759   0.5364
 105  C12  C   CR5   0   0.349   0.8040  -0.6169  -0.7941
 105  C9   C   CH3   0  -0.697   3.5605  -1.1974   1.5523
 105  C13  C   CR6   0   0.124  -0.4993  -0.3159  -1.4139
 105  C14  C   CR6   0  -0.098  -1.0053   0.9828  -1.4378
 105  CL1  CL  CL    0  -0.119  -0.1011   2.2594  -0.7014
 105  C15  C   CR16  0  -0.191  -2.2174   1.2707  -2.0449
 105  C16  C   CR16  0  -0.320  -2.9337   0.2427  -2.6459
 105  C17  C   CR16  0  -0.143  -2.4443  -1.0574  -2.6378
 105  C18  C   CR16  0  -0.349  -1.2312  -1.3331  -2.0207
 105  H1   H   HOH1  0   0.462  -0.8270   2.1693   5.4385
 105  H2   H   HOH1  0   0.469  -0.6160   2.4723   2.0619
 105  H31  H   HCH2  0   0.269  -2.6927   0.5200   2.4342
 105  H32  H   HCH2  0   0.280  -1.8979  -0.6762   3.4420
 105  H4   H   HNH1  0   0.397  -1.3692  -0.4608   0.8326
 105  H91  H   HCH3  0   0.289   4.5436  -0.9670   1.1426
 105  H92  H   HCH3  0   0.299   3.3784  -0.5848   2.4288
 105  H93  H   HCH3  0   0.251   3.5638  -2.2437   1.8684
 105  H15  H   HCR6  0   0.303  -2.5934   2.2876  -2.0566
 105  H16  H   HCR6  0   0.230  -3.8792   0.4687  -3.1276
 105  H17  H   HCR6  0   0.282  -2.9967  -1.8538  -3.1227
 105  H18  H   HCR6  0   0.261  -0.8407  -2.3427  -2.0010

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
 105  B    O1   single    1.359  0.020  1.359
 105  B    O2   single    1.368  0.020  1.368
 105  B    C3   single    1.593  0.020  1.593
 105  O1   H1   single    0.850  0.020  0.980
 105  O2   H2   single    0.850  0.020  0.980
 105  C3   N4   single    1.452  0.020  1.452
 105  C3   H31  single    0.970  0.020  1.090
 105  C3   H32  single    0.970  0.020  1.090
 105  N4   C5   single    1.339  0.020  1.339
 105  N4   H4   single    0.860  0.020  1.020
 105  C5   O6   double    1.231  0.020  1.231
 105  C5   C7   single    1.473  0.020  1.473
 105  C7   C8   aromatic  1.369  0.020  1.369
 105  C7   C12  aromatic  1.428  0.020  1.428
 105  N11  O10  aromatic  1.362  0.020  1.362
 105  N11  C12  aromatic  1.297  0.020  1.297
 105  O10  C8   aromatic  1.329  0.020  1.329
 105  C8   C9   single    1.479  0.020  1.479
 105  C12  C13  single    1.474  0.020  1.474
 105  C9   H91  single    0.970  0.020  1.090
 105  C9   H92  single    0.970  0.020  1.090
 105  C9   H93  single    0.970  0.020  1.090
 105  C13  C14  aromatic  1.394  0.020  1.394
 105  C13  C18  aromatic  1.392  0.020  1.392
 105  C14  CL1  single    1.729  0.020  1.729
 105  C14  C15  aromatic  1.386  0.020  1.386
 105  C15  C16  aromatic  1.390  0.020  1.390
 105  C15  H15  single    0.930  0.020  1.080
 105  C16  C17  aromatic  1.389  0.020  1.389
 105  C16  H16  single    0.930  0.020  1.080
 105  C17  C18  aromatic  1.389  0.020  1.389
 105  C17  H17  single    0.930  0.020  1.080
 105  C18  H18  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
 105  C3   B    O2   121.62  3.000
 105  C3   B    O1   118.45  3.000
 105  O2   B    O1   119.67  3.000
 105  H1   O1   B    114.13  3.000
 105  H2   O2   B    113.59  3.000
 105  H32  C3   H31  106.60  3.000
 105  H32  C3   N4   111.09  3.000
 105  H31  C3   N4   106.80  3.000
 105  H32  C3   B    112.11  3.000
 105  H31  C3   B    108.47  3.000
 105  N4   C3   B    111.47  3.000
 105  H4   N4   C5   120.07  3.000
 105  H4   N4   C3   118.14  3.000
 105  C5   N4   C3   120.23  3.000
 105  C7   C5   O6   121.30  3.000
 105  C7   C5   N4   117.48  3.000
 105  O6   C5   N4   121.21  3.000
 105  C12  C7   C8   103.18  3.000
 105  C12  C7   C5   130.65  3.000
 105  C8   C7   C5   126.14  3.000
 105  C12  N11  O10  106.04  3.000
 105  C8   O10  N11  110.77  3.000
 105  C9   C8   O10  116.62  3.000
 105  C9   C8   C7   134.66  3.000
 105  O10  C8   C7   108.70  3.000
 105  C13  C12  N11  118.71  3.000
 105  C13  C12  C7   130.00  3.000
 105  N11  C12  C7   111.29  3.000
 105  H93  C9   H92  107.90  3.000
 105  H93  C9   H91  107.97  3.000
 105  H92  C9   H91  109.62  3.000
 105  H93  C9   C8   110.12  3.000
 105  H92  C9   C8   110.55  3.000
 105  H91  C9   C8   110.61  3.000
 105  C18  C13  C14  118.84  3.000
 105  C18  C13  C12  119.92  3.000
 105  C14  C13  C12  121.22  3.000
 105  C15  C14  CL1  119.38  3.000
 105  C15  C14  C13  121.24  3.000
 105  CL1  C14  C13  119.39  3.000
 105  H15  C15  C16  120.69  3.000
 105  H15  C15  C14  120.19  3.000
 105  C16  C15  C14  119.12  3.000
 105  H16  C16  C17  120.30  3.000
 105  H16  C16  C15  119.15  3.000
 105  C17  C16  C15  120.54  3.000
 105  H17  C17  C18  119.88  3.000
 105  H17  C17  C16  120.37  3.000
 105  C18  C17  C16  119.75  3.000
 105  H18  C18  C17  120.55  3.000
 105  H18  C18  C13  118.93  3.000
 105  C17  C18  C13  120.52  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
 105  CONST_01  N11  O10  C8   C7      0.00   0.0  0
 105  CONST_02  O10  N11  C12  C7      0.00   0.0  0
 105  CONST_05  C8   C7   C12  N11     0.00   0.0  0
 105  CONST_08  C13  C12  N11  O10   180.00   0.0  0
 105  CONST_09  C12  C7   C8   O10     0.00   0.0  0
 105  CONST_10  C13  C12  C7   C8    180.00   0.0  0
 105  CONST_11  C12  N11  O10  C8      0.00   0.0  0
 105  CONST_12  C15  C14  C13  C12   180.00   0.0  0
 105  CONST_13  C17  C18  C13  C12   180.00   0.0  0
 105  CONST_14  C16  C15  C14  C13     0.00   0.0  0
 105  CONST_15  C16  C17  C18  C13     0.00   0.0  0
 105  CONST_16  C17  C18  C13  C14     0.00   0.0  0
 105  CONST_17  C17  C16  C15  C14     0.00   0.0  0
 105  CONST_18  C18  C13  C14  C15     0.00   0.0  0
 105  CONST_19  C18  C17  C16  C15     0.00   0.0  0
 105  CONST_20  O10  C8   C7   C5    180.00   0.0  0
 105  CONST_21  N11  C12  C7   C5    180.00   0.0  0
 105  CONST_22  C13  C12  C7   C5      0.00   0.0  0
 105  CONST_23  C9   C8   O10  N11   180.00   0.0  0
 105  CONST_24  C9   C8   C7   C12   180.00   0.0  0
 105  CONST_25  CL1  C14  C13  C12     0.00   0.0  0
 105  CONST_26  C18  C13  C14  CL1   180.00   0.0  0
 105  CONST_27  C16  C15  C14  CL1   180.00   0.0  0
 105  CONST_28  H18  C18  C13  C12     0.00   0.0  0
 105  CONST_29  H15  C15  C14  C13   180.00   0.0  0
 105  CONST_30  H17  C17  C18  C13   180.00   0.0  0
 105  CONST_31  H16  C16  C15  C14   180.00   0.0  0
 105  CONST_32  C7   C5   N4   C3    180.00   0.0  0
 105  CONST_33  H4   N4   C5   C7      0.00   0.0  0
 105  CONST_34  O6   C5   N4   C3      0.00   0.0  0
 105  Var_01    C8   C7   C5   N4   -170.91  30.0  2
 105  Var_02    H91  C9   C8   C7   -150.44  30.0  2
 105  Var_03    C5   N4   C3   B      47.45  30.0  3
 105  Var_04    N4   C3   B    O1   -141.79  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
 105  plan-1  C5   0.020
 105  plan-1  C7   0.020
 105  plan-1  N11  0.020
 105  plan-1  O10  0.020
 105  plan-1  C8   0.020
 105  plan-1  C12  0.020
 105  plan-1  C9   0.020
 105  plan-1  C13  0.020
 105  plan-2  C12  0.020
 105  plan-2  C13  0.020
 105  plan-2  C14  0.020
 105  plan-2  CL1  0.020
 105  plan-2  C15  0.020
 105  plan-2  C16  0.020
 105  plan-2  C17  0.020
 105  plan-2  C18  0.020
 105  plan-2  H15  0.020
 105  plan-2  H16  0.020
 105  plan-2  H17  0.020
 105  plan-2  H18  0.020
 105  plan-3  C3   0.020
 105  plan-3  N4   0.020
 105  plan-3  C5   0.020
 105  plan-3  O6   0.020
 105  plan-3  C7   0.020
 105  plan-3  H4   0.020

