# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 01:38:56 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: (3,5-di-tert-butylphenyl)boronic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)c1cc(cc(c1)C(C)(C)C)B(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
 25N  25N  '(3,5-di-tert-butylphenyl)boronic acid'  ligand  40  17  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_25N
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
 25N  B03  B  B     0   0.496   0.0155   3.1807   0.0136
 25N  O04  O  OH1   0  -0.639   1.2229   3.8109   0.0476
 25N  O05  O  OH1   0  -0.638  -1.1854   3.8234  -0.0176
 25N  C06  C  CR6   0  -0.019   0.0075   1.6117   0.0092
 25N  C07  C  CR16  0  -0.441   1.2043   0.8926   0.0060
 25N  C08  C  CR6   0   0.249   1.2218  -0.4990   0.0013
 25N  C09  C  CT    0  -0.173   2.5114  -1.3149  -0.0035
 25N  C10  C  CH3   0  -0.631   2.5527  -2.1956  -1.2601
 25N  C11  C  CH3   0  -0.665   3.7581  -0.4301   0.0020
 25N  C12  C  CH3   0  -0.631   2.5537  -2.2101   1.2427
 25N  C13  C  CR16  0  -0.409  -0.0058  -1.1585   0.0007
 25N  C14  C  CR6   0   0.249  -1.2272  -0.4869   0.0060
 25N  C15  C  CT    0  -0.173  -2.5245  -1.2907   0.0086
 25N  C16  C  CH3   0  -0.631  -2.5793  -2.1747  -1.2448
 25N  C17  C  CH3   0  -0.631  -2.5700  -2.1808   1.2581
 25N  C18  C  CH3   0  -0.665  -3.7628  -0.3941   0.0154
 25N  C19  C  CR16  0  -0.441  -1.1963   0.9043   0.0094
 25N  H1   H  HOH1  0   0.482   1.1932   4.7725   0.0451
 25N  H2   H  HOH1  0   0.482  -1.1459   4.7846  -0.0103
 25N  H3   H  HCR6  0   0.245   2.1368   1.4409   0.0069
 25N  H4   H  HCH3  0   0.227   2.5230  -1.5902  -2.1679
 25N  H5   H  HCH3  0   0.226   3.4732  -2.7832  -1.2798
 25N  H6   H  HCH3  0   0.226   1.7160  -2.8948  -1.2973
 25N  H7   H  HCH3  0   0.229   3.8046   0.2037   0.8892
 25N  H8   H  HCH3  0   0.236   4.6516  -1.0565   0.0005
 25N  H9   H  HCH3  0   0.229   3.8084   0.2127  -0.8785
 25N  H10  H  HCH3  0   0.226   1.7144  -2.9060   1.2760
 25N  H11  H  HCH3  0   0.226   3.4718  -2.8018   1.2517
 25N  H12  H  HCH3  0   0.227   2.5306  -1.6144   2.1571
 25N  H13  H  HCR6  0   0.235  -0.0118  -2.2429  -0.0034
 25N  H14  H  HCH3  0   0.226  -1.7495  -2.8819  -1.2849
 25N  H15  H  HCH3  0   0.226  -3.5053  -2.7541  -1.2586
 25N  H16  H  HCH3  0   0.227  -2.5488  -1.5719  -2.1544
 25N  H17  H  HCH3  0   0.227  -2.5351  -1.5823   2.1703
 25N  H18  H  HCH3  0   0.226  -3.4947  -2.7620   1.2747
 25N  H19  H  HCH3  0   0.226  -1.7384  -2.8861   1.2893
 25N  H20  H  HCH3  0   0.229  -3.8077   0.2473  -0.8663
 25N  H21  H  HCH3  0   0.236  -4.6622  -1.0121   0.0162
 25N  H22  H  HCH3  0   0.229  -3.8025   0.2417   0.9015
 25N  H23  H  HCR6  0   0.245  -2.1235   1.4614   0.0133

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
 25N  O04  B03  single    1.362  0.020  1.362
 25N  O05  B03  single    1.362  0.020  1.362
 25N  B03  C06  single    1.569  0.020  1.569
 25N  C16  C15  single    1.535  0.020  1.535
 25N  C19  C06  aromatic  1.396  0.020  1.396
 25N  C19  C14  aromatic  1.392  0.020  1.392
 25N  C18  C15  single    1.529  0.020  1.529
 25N  C06  C07  aromatic  1.396  0.020  1.396
 25N  C15  C14  single    1.526  0.020  1.526
 25N  C15  C17  single    1.535  0.020  1.535
 25N  C14  C13  aromatic  1.394  0.020  1.394
 25N  C07  C08  aromatic  1.392  0.020  1.392
 25N  C13  C08  aromatic  1.394  0.020  1.394
 25N  C08  C09  single    1.526  0.020  1.526
 25N  C10  C09  single    1.535  0.020  1.535
 25N  C09  C11  single    1.529  0.020  1.529
 25N  C09  C12  single    1.535  0.020  1.535
 25N  O04  H1   single    0.850  0.020  0.980
 25N  O05  H2   single    0.850  0.020  0.980
 25N  C07  H3   single    0.930  0.020  1.080
 25N  C10  H4   single    0.970  0.020  1.090
 25N  C10  H5   single    0.970  0.020  1.090
 25N  C10  H6   single    0.970  0.020  1.090
 25N  C11  H7   single    0.970  0.020  1.090
 25N  C11  H8   single    0.970  0.020  1.090
 25N  C11  H9   single    0.970  0.020  1.090
 25N  C12  H10  single    0.970  0.020  1.090
 25N  C12  H11  single    0.970  0.020  1.090
 25N  C12  H12  single    0.970  0.020  1.090
 25N  C13  H13  single    0.930  0.020  1.080
 25N  C16  H14  single    0.970  0.020  1.090
 25N  C16  H15  single    0.970  0.020  1.090
 25N  C16  H16  single    0.970  0.020  1.090
 25N  C17  H17  single    0.970  0.020  1.090
 25N  C17  H18  single    0.970  0.020  1.090
 25N  C17  H19  single    0.970  0.020  1.090
 25N  C18  H20  single    0.970  0.020  1.090
 25N  C18  H21  single    0.970  0.020  1.090
 25N  C18  H22  single    0.970  0.020  1.090
 25N  C19  H23  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
 25N  C06  B03  O05  117.85  3.000
 25N  C06  B03  O04  117.85  3.000
 25N  O05  B03  O04  124.30  3.000
 25N  H1   O04  B03  115.78  3.000
 25N  H2   O05  B03  115.79  3.000
 25N  C19  C06  C07  118.56  3.000
 25N  C07  C06  B03  120.71  3.000
 25N  C19  C06  B03  120.73  3.000
 25N  H3   C07  C08  119.74  3.000
 25N  H3   C07  C06  118.55  3.000
 25N  C08  C07  C06  121.72  3.000
 25N  C13  C08  C09  119.43  3.000
 25N  C09  C08  C07  123.04  3.000
 25N  C13  C08  C07  117.53  3.000
 25N  C12  C09  C11  108.19  3.000
 25N  C12  C09  C10  109.23  3.000
 25N  C11  C09  C10  108.24  3.000
 25N  C12  C09  C08  109.42  3.000
 25N  C11  C09  C08  112.31  3.000
 25N  C10  C09  C08  109.40  3.000
 25N  H6   C10  H5   107.51  3.000
 25N  H6   C10  H4   107.83  3.000
 25N  H5   C10  H4   107.83  3.000
 25N  H6   C10  C09  112.02  3.000
 25N  H5   C10  C09  110.25  3.000
 25N  H4   C10  C09  111.22  3.000
 25N  H9   C11  H8   107.42  3.000
 25N  H9   C11  H7   108.17  3.000
 25N  H8   C11  H7   107.43  3.000
 25N  H9   C11  C09  112.06  3.000
 25N  H8   C11  C09  109.60  3.000
 25N  H7   C11  C09  111.95  3.000
 25N  H12  C12  H11  107.85  3.000
 25N  H12  C12  H10  107.83  3.000
 25N  H11  C12  H10  107.51  3.000
 25N  H12  C12  C09  111.18  3.000
 25N  H11  C12  C09  110.23  3.000
 25N  H10  C12  C09  112.06  3.000
 25N  H13  C13  C14  118.49  3.000
 25N  H13  C13  C08  118.56  3.000
 25N  C14  C13  C08  122.95  3.000
 25N  C19  C14  C15  123.05  3.000
 25N  C15  C14  C13  119.41  3.000
 25N  C19  C14  C13  117.53  3.000
 25N  C18  C15  C17  108.21  3.000
 25N  C17  C15  C16  109.25  3.000
 25N  C18  C15  C16  108.21  3.000
 25N  C17  C15  C14  109.39  3.000
 25N  C18  C15  C14  112.32  3.000
 25N  C16  C15  C14  109.41  3.000
 25N  H16  C16  H15  107.82  3.000
 25N  H16  C16  H14  107.81  3.000
 25N  H15  C16  H14  107.49  3.000
 25N  H16  C16  C15  111.19  3.000
 25N  H15  C16  C15  110.25  3.000
 25N  H14  C16  C15  112.10  3.000
 25N  H19  C17  H18  107.51  3.000
 25N  H19  C17  H17  107.83  3.000
 25N  H18  C17  H17  107.83  3.000
 25N  H19  C17  C15  112.07  3.000
 25N  H18  C17  C15  110.24  3.000
 25N  H17  C17  C15  111.19  3.000
 25N  H22  C18  H21  107.42  3.000
 25N  H22  C18  H20  108.18  3.000
 25N  H21  C18  H20  107.43  3.000
 25N  H22  C18  C15  112.01  3.000
 25N  H21  C18  C15  109.60  3.000
 25N  H20  C18  C15  111.99  3.000
 25N  H23  C19  C14  119.73  3.000
 25N  H23  C19  C06  118.56  3.000
 25N  C14  C19  C06  121.71  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
 25N  CONST_01  C13  C14  C19  C06     0.00   0.0  0
 25N  CONST_02  C13  C08  C07  C06     0.00   0.0  0
 25N  CONST_03  C14  C19  C06  C07     0.00   0.0  0
 25N  CONST_04  C14  C13  C08  C07     0.00   0.0  0
 25N  CONST_05  C19  C06  C07  C08     0.00   0.0  0
 25N  CONST_06  C19  C14  C13  C08     0.00   0.0  0
 25N  CONST_07  C14  C19  C06  B03   180.00   0.0  0
 25N  CONST_08  C08  C07  C06  B03   180.00   0.0  0
 25N  CONST_09  C15  C14  C19  C06   180.00   0.0  0
 25N  CONST_10  C09  C08  C07  C06   180.00   0.0  0
 25N  CONST_11  C15  C14  C13  C08   180.00   0.0  0
 25N  CONST_12  C14  C13  C08  C09   180.00   0.0  0
 25N  CONST_13  H23  C19  C06  C07   180.00   0.0  0
 25N  CONST_14  H13  C13  C08  C07   180.00   0.0  0
 25N  CONST_15  H3   C07  C08  C13   180.00   0.0  0
 25N  Var_01    C19  C06  B03  O04   178.36  30.0  2
 25N  Var_02    C10  C09  C08  C07  -120.03  30.0  2
 25N  Var_03    C16  C15  C14  C13   -59.86  30.0  2
 25N  Var_04    H4   C10  C09  C08    60.19  30.0  3
 25N  Var_05    H7   C11  C09  C08    60.77  30.0  3
 25N  Var_06    H10  C12  C09  C08    60.22  30.0  3
 25N  Var_07    H14  C16  C15  C14    60.50  30.0  3
 25N  Var_08    H20  C18  C15  C14    60.83  30.0  3
 25N  Var_09    H17  C17  C15  C14    60.39  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
 25N  plan-1  B03  0.020
 25N  plan-1  C06  0.020
 25N  plan-1  C07  0.020
 25N  plan-1  C08  0.020
 25N  plan-1  C09  0.020
 25N  plan-1  C13  0.020
 25N  plan-1  C14  0.020
 25N  plan-1  C15  0.020
 25N  plan-1  C19  0.020
 25N  plan-1  H3   0.020
 25N  plan-1  H13  0.020
 25N  plan-1  H23  0.020

