# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 16:01:59 2020
#   Inital geometry file: a 103 line input string
#   Ligand name: [(1~{R})-1-[2-[[2,5-bis(chloranyl)phenyl]carbonylamino]ethanoylamino]-3-methyl-butyl]boronic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)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
 6V8  6V8  '[(1~{R})-1-[2-[[2,5-bis(chloranyl)phenyl]carbonylamino]ethanoylamino]-3-methyl-butyl]boronic acid'  ligand  42  23  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_6V8
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
 6V8  N9   N   NH1   0  -0.631   0.5278  -0.4776   0.1859
 6V8  C4   C   CR16  0  -0.202   5.0589  -0.0947  -0.9904
 6V8  C2   C   CR6   0   0.031   2.9115  -0.4317   0.0621
 6V8  C6   C   CR6   0  -0.021   4.3596   1.3475   0.7823
 6V8  C5   C   CR16  0  -0.217   5.3121   0.9796  -0.1532
 6V8  C18  C   C     0   0.521  -1.8270   0.0427   0.3196
 6V8  N20  N   NH1   0  -0.661  -3.0795  -0.3949   0.5046
 6V8  C21  C   CH1   0  -0.302  -4.2707   0.4389   0.4054
 6V8  B26  B   B     0   0.539  -4.9575   0.6416   1.8327
 6V8  O28  O   OH1   0  -0.616  -6.1367   1.3006   1.9857
 6V8  O27  O   OH1   0  -0.610  -4.3957   0.1816   2.9795
 6V8  C22  C   CH2   0  -0.458  -5.2443  -0.1204  -0.6407
 6V8  C23  C   CH1   0  -0.225  -4.6690  -0.3106  -2.0455
 6V8  C25  C   CH3   0  -0.653  -5.7258  -0.9352  -2.9519
 6V8  C24  C   CH3   0  -0.664  -4.1520   0.9949  -2.6410
 6V8  C10  C   CH2   0  -0.377  -0.7750  -1.0543   0.3670
 6V8  C7   C   C     0   0.517   1.6433  -1.2117   0.2441
 6V8  O8   O   O     0  -0.470   1.6545  -2.4141   0.4490
 6V8  C3   C   CR6   0  -0.084   3.8708  -0.7987  -0.8772
 6V8  CL3  CL  CL    0  -0.107   3.5859  -2.1095  -1.9656
 6V8  CL6  CL  CL    0  -0.112   4.6630   2.6878   1.8301
 6V8  C1   C   CR16  0  -0.238   3.1645   0.6563   0.8909
 6V8  H1   H   HNH1  0   0.412   0.5688   0.5033  -0.0500
 6V8  H3   H   HCR6  0   0.296   6.2443   1.5205  -0.2380
 6V8  H4   H   HNH1  0   0.410  -3.2208  -1.3905   0.6020
 6V8  H5   H   HCH1  0   0.274  -3.9361   1.4272   0.0755
 6V8  H6   H   HOH1  0   0.476  -6.5130   1.6234   1.1624
 6V8  H7   H   HOH1  0   0.476  -3.5646  -0.2776   2.8214
 6V8  H8   H   HCH2  0   0.238  -5.6441  -1.0783  -0.2890
 6V8  H9   H   HCH2  0   0.221  -6.1037   0.5561  -0.7086
 6V8  H10  H   HCH1  0   0.217  -3.8300  -1.0125  -1.9821
 6V8  H11  H   HCH3  0   0.214  -6.5890  -0.2743  -3.0624
 6V8  H12  H   HCH3  0   0.227  -5.3259  -1.1267  -3.9490
 6V8  H13  H   HCH3  0   0.225  -6.0845  -1.8850  -2.5505
 6V8  H14  H   HCH3  0   0.214  -4.9394   1.7525  -2.6668
 6V8  H15  H   HCH3  0   0.229  -3.3140   1.4043  -2.0768
 6V8  H16  H   HCH3  0   0.229  -3.8069   0.8438  -3.6653
 6V8  H17  H   HCH2  0   0.283  -0.9912  -1.7921  -0.4125
 6V8  H18  H   HCH2  0   0.286  -0.8373  -1.5812   1.3231
 6V8  H19  H   HCR6  0   0.296   2.4331   0.9510   1.6320
 6V8  H2   H   HCR6  0   0.296   5.7930  -0.3798  -1.7312
 6V8  O19  O   O     0  -0.485  -1.5247   1.2115   0.1311

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
 6V8  C24  C23  single    1.525  0.020  1.525
 6V8  C23  C25  single    1.526  0.020  1.526
 6V8  C23  C22  single    1.530  0.020  1.530
 6V8  O8   C7   double    1.220  0.020  1.220
 6V8  C22  C21  single    1.535  0.020  1.535
 6V8  CL6  C6   single    1.728  0.020  1.728
 6V8  C5   C6   aromatic  1.385  0.020  1.385
 6V8  C5   C4   aromatic  1.385  0.020  1.385
 6V8  C6   C1   aromatic  1.385  0.020  1.385
 6V8  C4   C3   aromatic  1.386  0.020  1.386
 6V8  C1   C2   aromatic  1.391  0.020  1.391
 6V8  C3   CL3  single    1.727  0.020  1.727
 6V8  C3   C2   aromatic  1.392  0.020  1.392
 6V8  C2   C7   single    1.500  0.020  1.500
 6V8  C7   N9   single    1.337  0.020  1.337
 6V8  C21  N20  single    1.457  0.020  1.457
 6V8  C21  B26  single    1.597  0.020  1.597
 6V8  N20  C18  single    1.340  0.020  1.340
 6V8  O27  B26  single    1.357  0.020  1.357
 6V8  N9   C10  single    1.436  0.020  1.436
 6V8  C10  C18  single    1.521  0.020  1.521
 6V8  C18  O19  double    1.222  0.020  1.222
 6V8  B26  O28  single    1.360  0.020  1.360
 6V8  N9   H1   single    0.860  0.020  1.020
 6V8  C4   H2   single    0.930  0.020  1.080
 6V8  C5   H3   single    0.930  0.020  1.080
 6V8  N20  H4   single    0.860  0.020  1.020
 6V8  C21  H5   single    0.970  0.020  1.090
 6V8  O28  H6   single    0.850  0.020  0.980
 6V8  O27  H7   single    0.850  0.020  0.980
 6V8  C22  H8   single    0.970  0.020  1.090
 6V8  C22  H9   single    0.970  0.020  1.090
 6V8  C23  H10  single    0.970  0.020  1.090
 6V8  C25  H11  single    0.970  0.020  1.090
 6V8  C25  H12  single    0.970  0.020  1.090
 6V8  C25  H13  single    0.970  0.020  1.090
 6V8  C24  H14  single    0.970  0.020  1.090
 6V8  C24  H15  single    0.970  0.020  1.090
 6V8  C24  H16  single    0.970  0.020  1.090
 6V8  C10  H17  single    0.970  0.020  1.090
 6V8  C10  H18  single    0.970  0.020  1.090
 6V8  C1   H19  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
 6V8  H1   N9   C7   120.65  3.000
 6V8  H1   N9   C10  117.15  3.000
 6V8  C7   N9   C10  122.07  3.000
 6V8  H2   C4   C3   120.28  3.000
 6V8  H2   C4   C5   119.63  3.000
 6V8  C3   C4   C5   120.09  3.000
 6V8  C1   C2   C3   118.88  3.000
 6V8  C3   C2   C7   121.83  3.000
 6V8  C1   C2   C7   119.23  3.000
 6V8  C1   C6   CL6  119.41  3.000
 6V8  C1   C6   C5   120.93  3.000
 6V8  CL6  C6   C5   119.66  3.000
 6V8  H3   C5   C6   120.87  3.000
 6V8  H3   C5   C4   119.89  3.000
 6V8  C6   C5   C4   119.24  3.000
 6V8  C10  C18  N20  114.01  3.000
 6V8  C10  C18  O19  121.58  3.000
 6V8  N20  C18  O19  124.41  3.000
 6V8  H4   N20  C21  117.14  3.000
 6V8  H4   N20  C18  117.77  3.000
 6V8  C21  N20  C18  124.61  3.000
 6V8  H5   C21  C22  108.52  3.000
 6V8  H5   C21  B26  106.64  3.000
 6V8  C22  C21  B26  112.50  3.000
 6V8  H5   C21  N20  106.70  3.000
 6V8  B26  C21  N20  111.30  3.000
 6V8  C22  C21  N20  110.88  3.000
 6V8  O27  B26  O28  115.35  3.000
 6V8  O28  B26  C21  122.36  3.000
 6V8  O27  B26  C21  122.29  3.000
 6V8  H6   O28  B26  113.95  3.000
 6V8  H7   O27  B26  112.34  3.000
 6V8  H9   C22  H8   105.86  3.000
 6V8  H9   C22  C23  108.34  3.000
 6V8  H8   C22  C23  108.85  3.000
 6V8  H9   C22  C21  108.35  3.000
 6V8  H8   C22  C21  109.35  3.000
 6V8  C23  C22  C21  115.64  3.000
 6V8  H10  C23  C24  108.14  3.000
 6V8  H10  C23  C25  107.61  3.000
 6V8  C24  C23  C25  110.69  3.000
 6V8  H10  C23  C22  108.32  3.000
 6V8  C25  C23  C22  109.63  3.000
 6V8  C24  C23  C22  112.31  3.000
 6V8  H13  C25  H12  107.68  3.000
 6V8  H13  C25  H11  107.69  3.000
 6V8  H12  C25  H11  107.65  3.000
 6V8  H13  C25  C23  111.42  3.000
 6V8  H12  C25  C23  111.15  3.000
 6V8  H11  C25  C23  111.07  3.000
 6V8  H16  C24  H15  107.14  3.000
 6V8  H16  C24  H14  107.55  3.000
 6V8  H15  C24  H14  107.80  3.000
 6V8  H16  C24  C23  110.80  3.000
 6V8  H15  C24  C23  112.33  3.000
 6V8  H14  C24  C23  111.00  3.000
 6V8  H18  C10  H17  106.66  3.000
 6V8  H18  C10  C18  109.60  3.000
 6V8  H17  C10  C18  109.11  3.000
 6V8  H18  C10  N9   110.82  3.000
 6V8  H17  C10  N9   111.10  3.000
 6V8  C18  C10  N9   109.51  3.000
 6V8  O8   C7   C2   121.68  3.000
 6V8  C2   C7   N9   114.50  3.000
 6V8  O8   C7   N9   123.80  3.000
 6V8  CL3  C3   C2   120.77  3.000
 6V8  C2   C3   C4   120.81  3.000
 6V8  CL3  C3   C4   118.39  3.000
 6V8  H19  C1   C6   120.07  3.000
 6V8  H19  C1   C2   119.88  3.000
 6V8  C6   C1   C2   120.04  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
 6V8  CONST_01  C1   C6   C5   C4      0.00   0.0  0
 6V8  CONST_02  C1   C2   C3   C4      0.00   0.0  0
 6V8  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 6V8  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 6V8  CONST_05  C3   C4   C5   C6      0.00   0.0  0
 6V8  CONST_06  C3   C2   C1   C6      0.00   0.0  0
 6V8  CONST_07  CL6  C6   C5   C4    180.00   0.0  0
 6V8  CONST_08  C7   C2   C3   C4    180.00   0.0  0
 6V8  CONST_09  CL6  C6   C1   C2    180.00   0.0  0
 6V8  CONST_10  C7   C2   C1   C6    180.00   0.0  0
 6V8  CONST_11  CL3  C3   C4   C5    180.00   0.0  0
 6V8  CONST_12  C1   C2   C3   CL3   180.00   0.0  0
 6V8  CONST_13  H2   C4   C3   C2    180.00   0.0  0
 6V8  CONST_14  H19  C1   C6   C5    180.00   0.0  0
 6V8  CONST_15  H3   C5   C4   C3    180.00   0.0  0
 6V8  CONST_16  C10  N9   C7   C2    180.00   0.0  0
 6V8  CONST_17  H1   N9   C7   C2      0.00   0.0  0
 6V8  CONST_18  C21  N20  C18  O19     0.00   0.0  0
 6V8  CONST_19  C10  C18  N20  C21   180.00   0.0  0
 6V8  CONST_20  O8   C7   N9   C10     0.00   0.0  0
 6V8  CONST_21  H4   N20  C18  O19   180.00   0.0  0
 6V8  Var_01    C1   C2   C7   N9     55.09  30.0  2
 6V8  Var_02    N20  C18  C10  N9   -178.83  30.0  3
 6V8  Var_03    C7   N9   C10  C18   176.94  30.0  2
 6V8  Var_04    C24  C23  C22  C21   -59.36  30.0  1
 6V8  Var_05    H14  C24  C23  C22   -56.92  30.0  3
 6V8  Var_06    H11  C25  C23  C22    62.92  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
 6V8  chir_01  C21  C22  N20  B26  positiv

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
 6V8  plan-1  C4   0.020
 6V8  plan-1  C2   0.020
 6V8  plan-1  C6   0.020
 6V8  plan-1  C5   0.020
 6V8  plan-1  C7   0.020
 6V8  plan-1  C3   0.020
 6V8  plan-1  CL3  0.020
 6V8  plan-1  CL6  0.020
 6V8  plan-1  C1   0.020
 6V8  plan-1  H3   0.020
 6V8  plan-1  H19  0.020
 6V8  plan-1  H2   0.020
 6V8  plan-2  C18  0.020
 6V8  plan-2  N20  0.020
 6V8  plan-2  C21  0.020
 6V8  plan-2  C10  0.020
 6V8  plan-2  H4   0.020
 6V8  plan-2  O19  0.020
 6V8  plan-3  N9   0.020
 6V8  plan-3  C2   0.020
 6V8  plan-3  C10  0.020
 6V8  plan-3  C7   0.020
 6V8  plan-3  O8   0.020
 6V8  plan-3  H1   0.020

