# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 17:22:16 2020
#   Inital geometry file: a 90 line input string
#   Ligand name: trihydroxy-[(1S)-1-[(2-propan-2-ylphenyl)carbonylamino]ethyl]boron
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1ccccc1C(=O)N[C@H](C)[B-](O)(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
 E08  E08  trihydroxy-[(1S)-1-[(2-propan-2-ylphenyl)carbonylamino]ethyl]boron  ligand  37  18  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_E08
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
 E08  O6    O  O      0  -0.507   0.1534   1.2332   2.3804
 E08  C5    C  C      0   0.438  -0.0440   0.9585   1.1993
 E08  N4    N  NH1    0  -0.618   0.8953   0.5433   0.3500
 E08  C3    C  CH1    0  -0.274   2.3118   0.3397   0.6432
 E08  B     B  B     -1   0.460   2.8592  -0.9184  -0.2899
 E08  O2    O  OB     0  -0.758   2.4651  -0.5684  -1.6748
 E08  O1    O  OB     0  -0.736   4.3064  -1.1198  -0.1402
 E08  C16   C  CH3    0  -0.687   3.0728   1.6519   0.4542
 E08  C7    C  CR6    0  -0.106  -1.4117   1.1160   0.5923
 E08  C14   C  CR16   0  -0.270  -1.9492   2.4036   0.5961
 E08  C8    C  CR6    0   0.182  -2.1456   0.0483   0.0644
 E08  C9    C  CH1    0  -0.362  -1.6554  -1.3859   0.0990
 E08  C18   C  CH3    0  -0.645  -2.7020  -2.3298   0.6924
 E08  C17   C  CH3    0  -0.659  -1.2253  -1.8618  -1.2902
 E08  C11   C  CR16   0  -0.308  -3.3937   0.3267  -0.4974
 E08  C12   C  CR16   0  -0.243  -3.9110   1.6112  -0.5224
 E08  C13   C  CR16   0  -0.267  -3.1880   2.6586   0.0344
 E08  OXT   O  OB     0  -0.747   2.2791  -2.1989   0.1461
 E08  H4    H  HNH1   0   0.391   0.6328   0.4219  -0.6167
 E08  H3    H  HCH1   0   0.180   2.3803   0.0600   1.6997
 E08  H161  H  HCH3   0   0.210   2.6690   2.4599   1.0699
 E08  H162  H  HCH3   0   0.204   4.1228   1.5356   0.7311
 E08  H163  H  HCH3   0   0.208   3.0422   1.9837  -0.5862
 E08  H2    H  H      0   0.425   2.5396  -1.3466  -2.2333
 E08  H1    H  H      0   0.424   4.7676  -0.3298  -0.4293
 E08  HXT   H  H      0   0.426   1.3272  -2.1033   0.2150
 E08  H14   H  HCR6   0   0.255  -1.3805   3.2176   1.0290
 E08  H13   H  HCR6   0   0.255  -3.5859   3.6649   0.0300
 E08  H9    H  HCH1   0   0.242  -0.7843  -1.4351   0.7550
 E08  H11   H  HCR6   0   0.249  -3.9783  -0.4819  -0.9203
 E08  H181  H  HCH3   0   0.234  -2.2825  -3.3311   0.7998
 E08  H182  H  HCH3   0   0.234  -3.0282  -1.9946   1.6774
 E08  H183  H  HCH3   0   0.221  -3.5846  -2.4134   0.0566
 E08  H171  H  HCH3   0   0.232  -0.4098  -1.2611  -1.6939
 E08  H172  H  HCH3   0   0.232  -0.8826  -2.8974  -1.2515
 E08  H173  H  HCH3   0   0.230  -2.0562  -1.8119  -1.9958
 E08  H12   H  HCR6   0   0.255  -4.8798   1.7946  -0.9688

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
 E08  O6   C5    double    1.229  0.020  1.229
 E08  C5   N4    single    1.333  0.020  1.333
 E08  C5   C7    single    1.505  0.020  1.505
 E08  N4   C3    single    1.461  0.020  1.461
 E08  C3   B     single    1.659  0.020  1.659
 E08  C3   C16   single    1.529  0.020  1.529
 E08  B    O2    single    1.482  0.020  1.482
 E08  B    O1    single    1.469  0.020  1.469
 E08  B    OXT   single    1.472  0.020  1.472
 E08  C7   C14   aromatic  1.395  0.020  1.395
 E08  C7   C8    aromatic  1.399  0.020  1.399
 E08  C14  C13   aromatic  1.384  0.020  1.384
 E08  C8   C9    single    1.516  0.020  1.516
 E08  C8   C11   aromatic  1.397  0.020  1.397
 E08  C9   C18   single    1.529  0.020  1.529
 E08  C9   C17   single    1.530  0.020  1.530
 E08  C11  C12   aromatic  1.385  0.020  1.385
 E08  C12  C13   aromatic  1.389  0.020  1.389
 E08  N4   H4    single    0.860  0.020  1.020
 E08  C3   H3    single    0.970  0.020  1.090
 E08  C16  H161  single    0.970  0.020  1.090
 E08  C16  H162  single    0.970  0.020  1.090
 E08  C16  H163  single    0.970  0.020  1.090
 E08  O2   H2    single    0.850  0.020  0.980
 E08  O1   H1    single    0.850  0.020  0.980
 E08  OXT  HXT   single    0.850  0.020  0.980
 E08  C14  H14   single    0.930  0.020  1.080
 E08  C13  H13   single    0.930  0.020  1.080
 E08  C9   H9    single    0.970  0.020  1.090
 E08  C11  H11   single    0.930  0.020  1.080
 E08  C18  H181  single    0.970  0.020  1.090
 E08  C18  H182  single    0.970  0.020  1.090
 E08  C18  H183  single    0.970  0.020  1.090
 E08  C17  H171  single    0.970  0.020  1.090
 E08  C17  H172  single    0.970  0.020  1.090
 E08  C17  H173  single    0.970  0.020  1.090
 E08  C12  H12   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
 E08  C7    C5   N4    114.60  3.000
 E08  C7    C5   O6    120.69  3.000
 E08  N4    C5   O6    124.69  3.000
 E08  H4    N4   C3    115.33  3.000
 E08  H4    N4   C5    117.69  3.000
 E08  C3    N4   C5    126.79  3.000
 E08  H3    C3   C16   107.91  3.000
 E08  H3    C3   B     109.17  3.000
 E08  C16   C3   B     114.65  3.000
 E08  H3    C3   N4    106.85  3.000
 E08  C16   C3   N4    109.77  3.000
 E08  B     C3   N4    108.22  3.000
 E08  OXT   B    O1    103.81  3.000
 E08  OXT   B    O2    112.18  3.000
 E08  O1    B    O2    112.94  3.000
 E08  OXT   B    C3    111.29  3.000
 E08  O1    B    C3    111.82  3.000
 E08  O2    B    C3    105.00  3.000
 E08  H2    O2   B     109.35  3.000
 E08  H1    O1   B     109.27  3.000
 E08  H163  C16  H162  107.50  3.000
 E08  H163  C16  H161  107.56  3.000
 E08  H162  C16  H161  106.92  3.000
 E08  H163  C16  C3    111.38  3.000
 E08  H162  C16  C3    110.84  3.000
 E08  H161  C16  C3    112.39  3.000
 E08  C8    C7   C14   120.21  3.000
 E08  C8    C7   C5    123.31  3.000
 E08  C14   C7   C5    116.47  3.000
 E08  H14   C14  C13   119.58  3.000
 E08  H14   C14  C7    119.49  3.000
 E08  C13   C14  C7    120.92  3.000
 E08  C11   C8   C9    119.12  3.000
 E08  C11   C8   C7    117.93  3.000
 E08  C9    C8   C7    122.94  3.000
 E08  H9    C9   C17   107.90  3.000
 E08  H9    C9   C18   106.57  3.000
 E08  C17   C9   C18   110.65  3.000
 E08  H9    C9   C8    108.32  3.000
 E08  C17   C9   C8    111.37  3.000
 E08  C18   C9   C8    111.81  3.000
 E08  H183  C18  H182  107.93  3.000
 E08  H183  C18  H181  107.35  3.000
 E08  H182  C18  H181  107.95  3.000
 E08  H183  C18  C9    112.02  3.000
 E08  H182  C18  C9    111.44  3.000
 E08  H181  C18  C9    109.98  3.000
 E08  H173  C17  H172  107.78  3.000
 E08  H173  C17  H171  107.75  3.000
 E08  H172  C17  H171  107.52  3.000
 E08  H173  C17  C9    111.03  3.000
 E08  H172  C17  C9    110.56  3.000
 E08  H171  C17  C9    112.03  3.000
 E08  H11   C11  C12   118.91  3.000
 E08  H11   C11  C8    119.36  3.000
 E08  C12   C11  C8    121.73  3.000
 E08  H12   C12  C13   120.22  3.000
 E08  H12   C12  C11   119.93  3.000
 E08  C13   C12  C11   119.84  3.000
 E08  H13   C13  C12   120.54  3.000
 E08  H13   C13  C14   120.14  3.000
 E08  C12   C13  C14   119.32  3.000
 E08  HXT   OXT  B     109.01  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
 E08  CONST_01  C12   C13  C14  C7      0.00   0.0  0
 E08  CONST_02  C12   C11  C8   C7      0.00   0.0  0
 E08  CONST_03  C11   C8   C7   C14     0.00   0.0  0
 E08  CONST_04  C11   C12  C13  C14     0.00   0.0  0
 E08  CONST_05  C13   C14  C7   C8      0.00   0.0  0
 E08  CONST_06  C13   C12  C11  C8      0.00   0.0  0
 E08  CONST_07  C13   C14  C7   C5    180.00   0.0  0
 E08  CONST_08  C11   C8   C7   C5    180.00   0.0  0
 E08  CONST_09  C9    C8   C7   C14   180.00   0.0  0
 E08  CONST_10  C12   C11  C8   C9    180.00   0.0  0
 E08  CONST_11  H13   C13  C14  C7    180.00   0.0  0
 E08  CONST_12  H11   C11  C8   C7    180.00   0.0  0
 E08  CONST_13  H12   C12  C13  C14   180.00   0.0  0
 E08  CONST_14  H14   C14  C7   C8    180.00   0.0  0
 E08  CONST_15  C7    C5   N4   C3    180.00   0.0  0
 E08  CONST_16  H4    N4   C5   C7      0.00   0.0  0
 E08  CONST_17  C3    N4   C5   O6      0.00   0.0  0
 E08  Var_01    C14   C7   C5   O6     60.88  30.0  2
 E08  Var_02    C18   C9   C8   C7    128.18  30.0  2
 E08  Var_03    H181  C18  C9   C8   -174.10  30.0  3
 E08  Var_04    H171  C17  C9   C8     60.55  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 E08  chir_01  C3  N4  B  C16  negativ

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
 E08  plan-1  C5   0.020
 E08  plan-1  C7   0.020
 E08  plan-1  C14  0.020
 E08  plan-1  C8   0.020
 E08  plan-1  C9   0.020
 E08  plan-1  C11  0.020
 E08  plan-1  C12  0.020
 E08  plan-1  C13  0.020
 E08  plan-1  H14  0.020
 E08  plan-1  H13  0.020
 E08  plan-1  H11  0.020
 E08  plan-1  H12  0.020
 E08  plan-2  O6   0.020
 E08  plan-2  C5   0.020
 E08  plan-2  N4   0.020
 E08  plan-2  C3   0.020
 E08  plan-2  C7   0.020
 E08  plan-2  H4   0.020

