# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 02:01:43 2021
#   Inital geometry file: a 74 line input string
#   Ligand name: {4-[ethyl(methyl)carbamoyl]phenyl}boronic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(C)C(=O)c1ccc(cc1)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
 U2Y  U2Y  '{4-[ethyl(methyl)carbamoyl]phenyl}boronic acid'  ligand  29  15  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_U2Y
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
 U2Y  N    N  NT    0  -0.434   1.7213   -6.4750  12.9599
 U2Y  B    B  B     0   0.532   6.8439   -8.6421   9.2599
 U2Y  C1   C  CH3   0  -0.656   1.3347   -4.7074  11.2643
 U2Y  C10  C  CR16  0  -0.234   4.5182   -7.5719  12.1674
 U2Y  C2   C  CH2   0  -0.321   2.2315   -5.2444  12.3696
 U2Y  C3   C  CH3   0  -0.531   0.5479   -6.3394  13.8034
 U2Y  C4   C  C     0   0.517   2.0219   -7.7016  12.4916
 U2Y  C5   C  CR6   0  -0.086   3.2559   -7.8586  11.6568
 U2Y  C6   C  CR16  0  -0.246   3.1439   -8.4109  10.3856
 U2Y  C7   C  CR16  0  -0.326   4.2806   -8.6500   9.6292
 U2Y  C8   C  CR6   0  -0.116   5.5566   -8.3624  10.1204
 U2Y  C9   C  CR16  0  -0.325   5.6488   -7.8227  11.4058
 U2Y  O1   O  O     0  -0.488   1.3478   -8.6922  12.7447
 U2Y  O2   O  OH1   0  -0.621   8.0044   -7.9567   9.4343
 U2Y  O3   O  OH1   0  -0.621   6.8791   -9.5897   8.2861
 U2Y  H1   H  HCH3  0   0.239   1.7498   -3.7809  10.8677
 U2Y  H2   H  HCH3  0   0.226   1.2568   -5.4215  10.4432
 U2Y  H3   H  HCH3  0   0.235   0.3281   -4.4926  11.6243
 U2Y  H4   H  HCR6  0   0.269   4.6224   -7.1590  13.1634
 U2Y  H5   H  HCH2  0   0.265   3.2327   -5.4100  11.9795
 U2Y  H6   H  HCH2  0   0.251   2.3306   -4.5069  13.1677
 U2Y  H7   H  HCH3  0   0.256   0.5157   -7.1298  14.5493
 U2Y  H8   H  HCH3  0   0.246   0.5993   -5.3843  14.3224
 U2Y  H9   H  HCH3  0   0.241  -0.3823   -6.3688  13.2319
 U2Y  H10  H  HCR6  0   0.264   2.1684   -8.6466   9.9795
 U2Y  H11  H  HCR6  0   0.251   4.1536   -9.0630   8.6346
 U2Y  H12  H  HCR6  0   0.253   6.6164   -7.5999  11.8410
 U2Y  H13  H  HOH1  0   0.481   7.9474   -7.2385  10.0698
 U2Y  H14  H  HOH1  0   0.480   6.0774  -10.1151   8.2210

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
 U2Y  O3   B    single    1.359  0.020  1.359
 U2Y  O2   B    single    1.359  0.020  1.359
 U2Y  B    C8   single    1.573  0.020  1.573
 U2Y  C7   C8   aromatic  1.397  0.020  1.397
 U2Y  C7   C6   aromatic  1.386  0.020  1.386
 U2Y  C8   C9   aromatic  1.397  0.020  1.397
 U2Y  C6   C5   aromatic  1.391  0.020  1.391
 U2Y  C1   C2   single    1.521  0.020  1.521
 U2Y  C9   C10  aromatic  1.386  0.020  1.386
 U2Y  C5   C10  aromatic  1.391  0.020  1.391
 U2Y  C5   C4   single    1.498  0.020  1.498
 U2Y  C2   N    single    1.457  0.020  1.457
 U2Y  C4   N    single    1.347  0.020  1.347
 U2Y  C4   O1   double    1.225  0.020  1.225
 U2Y  N    C3   single    1.451  0.020  1.451
 U2Y  C1   H1   single    0.970  0.020  1.090
 U2Y  C1   H2   single    0.970  0.020  1.090
 U2Y  C1   H3   single    0.970  0.020  1.090
 U2Y  C10  H4   single    0.930  0.020  1.080
 U2Y  C2   H5   single    0.970  0.020  1.090
 U2Y  C2   H6   single    0.970  0.020  1.090
 U2Y  C3   H7   single    0.970  0.020  1.090
 U2Y  C3   H8   single    0.970  0.020  1.090
 U2Y  C3   H9   single    0.970  0.020  1.090
 U2Y  C6   H10  single    0.930  0.020  1.080
 U2Y  C7   H11  single    0.930  0.020  1.080
 U2Y  C9   H12  single    0.930  0.020  1.080
 U2Y  O2   H13  single    0.850  0.020  0.980
 U2Y  O3   H14  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
 U2Y  C4   N    C3   117.88  3.000
 U2Y  C3   N    C2   116.08  3.000
 U2Y  C4   N    C2   123.37  3.000
 U2Y  O3   B    O2   114.92  3.000
 U2Y  O2   B    C8   122.60  3.000
 U2Y  O3   B    C8   122.47  3.000
 U2Y  H3   C1   H2   108.15  3.000
 U2Y  H3   C1   H1   107.71  3.000
 U2Y  H2   C1   H1   108.04  3.000
 U2Y  H3   C1   C2   111.95  3.000
 U2Y  H2   C1   C2   110.97  3.000
 U2Y  H1   C1   C2   109.87  3.000
 U2Y  H4   C10  C9   119.72  3.000
 U2Y  H4   C10  C5   120.21  3.000
 U2Y  C9   C10  C5   120.07  3.000
 U2Y  H6   C2   H5   106.36  3.000
 U2Y  H6   C2   C1   110.26  3.000
 U2Y  H5   C2   C1   109.64  3.000
 U2Y  H6   C2   N    107.83  3.000
 U2Y  H5   C2   N    109.83  3.000
 U2Y  C1   C2   N    112.71  3.000
 U2Y  H9   C3   H8   108.26  3.000
 U2Y  H9   C3   H7   108.31  3.000
 U2Y  H8   C3   H7   108.20  3.000
 U2Y  H9   C3   N    112.46  3.000
 U2Y  H8   C3   N    108.72  3.000
 U2Y  H7   C3   N    110.78  3.000
 U2Y  O1   C4   C5   118.93  3.000
 U2Y  O1   C4   N    122.81  3.000
 U2Y  C5   C4   N    118.23  3.000
 U2Y  C6   C5   C4   118.99  3.000
 U2Y  C4   C5   C10  121.41  3.000
 U2Y  C6   C5   C10  119.36  3.000
 U2Y  H10  C6   C7   119.78  3.000
 U2Y  H10  C6   C5   120.13  3.000
 U2Y  C7   C6   C5   120.09  3.000
 U2Y  H11  C7   C8   120.52  3.000
 U2Y  H11  C7   C6   118.04  3.000
 U2Y  C8   C7   C6   121.44  3.000
 U2Y  C9   C8   C7   117.59  3.000
 U2Y  C9   C8   B    121.18  3.000
 U2Y  C7   C8   B    121.22  3.000
 U2Y  H12  C9   C8   120.50  3.000
 U2Y  H12  C9   C10  118.05  3.000
 U2Y  C8   C9   C10  121.44  3.000
 U2Y  H13  O2   B    114.28  3.000
 U2Y  H14  O3   B    114.09  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
 U2Y  CONST_01  C7   C8   C9   C10     0.00   0.0  0
 U2Y  CONST_02  C7   C6   C5   C10     0.00   0.0  0
 U2Y  CONST_03  C8   C7   C6   C5      0.00   0.0  0
 U2Y  CONST_04  C8   C9   C10  C5      0.00   0.0  0
 U2Y  CONST_05  C9   C8   C7   C6      0.00   0.0  0
 U2Y  CONST_06  C9   C10  C5   C6      0.00   0.0  0
 U2Y  CONST_07  C6   C7   C8   B     180.00   0.0  0
 U2Y  CONST_08  C10  C9   C8   B     180.00   0.0  0
 U2Y  CONST_09  C7   C6   C5   C4    180.00   0.0  0
 U2Y  CONST_10  C9   C10  C5   C4    180.00   0.0  0
 U2Y  CONST_11  H10  C6   C5   C10   180.00   0.0  0
 U2Y  CONST_12  H11  C7   C6   C5    180.00   0.0  0
 U2Y  CONST_13  H12  C9   C10  C5    180.00   0.0  0
 U2Y  CONST_14  H4   C10  C5   C6    180.00   0.0  0
 U2Y  CONST_16  C5   C4   N    C3    180.00   0.0  0
 U2Y  CONST_18  O1   C4   N    C3      0.00   0.0  0
 U2Y  Var_01    C6   C5   C4   N    -124.13  30.0  2
 U2Y  Var_02    O3   B    C8   C7    -25.72  30.0  2
 U2Y  Var_03    C4   N    C2   C1     89.11  30.0  3
 U2Y  Var_04    H1   C1   C2   N     179.08  30.0  3
 U2Y  Var_05    H7   C3   N    C2   -152.71  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
 U2Y  plan-1  B    0.020
 U2Y  plan-1  C10  0.020
 U2Y  plan-1  C4   0.020
 U2Y  plan-1  C5   0.020
 U2Y  plan-1  C6   0.020
 U2Y  plan-1  C7   0.020
 U2Y  plan-1  C8   0.020
 U2Y  plan-1  C9   0.020
 U2Y  plan-1  H4   0.020
 U2Y  plan-1  H10  0.020
 U2Y  plan-1  H11  0.020
 U2Y  plan-1  H12  0.020
 U2Y  plan-2  N    0.020
 U2Y  plan-2  C2   0.020
 U2Y  plan-2  C3   0.020
 U2Y  plan-2  C4   0.020
 U2Y  plan-2  C5   0.020
 U2Y  plan-2  O1   0.020

