# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 10:26:57 2020
#   Inital geometry file: a 85 line input string
#   Ligand name: 6-[4-(aminomethyl)-2-fluorophenoxy]-2,1-benzoxaborol-1(3H)-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCc1ccc(Oc2ccc3COB(O)c3c2)c(F)c1
#
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
 1WU  1WU  6-[4-(aminomethyl)-2-fluorophenoxy]-2,1-benzoxaborol-1(3H)-ol  ligand  33  20  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1WU
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
 1WU  F7   F  F     0  -0.311   2.7394  -1.9550  -1.4864
 1WU  C3   C  CR6   0   0.488   2.6721  -0.9158  -0.6390
 1WU  C5   C  CR16  0  -0.441   3.8119  -0.2157  -0.3256
 1WU  C6   C  CR6   0   0.094   3.7440   0.8622   0.5583
 1WU  C8   C  CH2   0  -0.343   4.9906   1.6192   0.9361
 1WU  N9   N  NH2   0  -0.791   5.8151   1.9033  -0.2255
 1WU  C4   C  CR16  0  -0.317   2.5072   1.2039   1.0843
 1WU  C2   C  CR16  0  -0.323   1.3550   0.4929   0.7611
 1WU  C1   C  CR6   0   0.204   1.4272  -0.5833  -0.1083
 1WU  O10  O  O2    0  -0.507   0.3788  -1.3540  -0.4970
 1WU  C15  C  CR6   0   0.309  -0.8770  -1.0252  -0.0408
 1WU  C13  C  CR16  0  -0.392  -1.6717  -0.1711  -0.7853
 1WU  C16  C  CR16  0  -0.309  -1.3310  -1.5932   1.1475
 1WU  C14  C  CR16  0  -0.281  -2.6067  -1.3109   1.6127
 1WU  C12  C  CR56  0  -0.038  -3.4047  -0.4536   0.8693
 1WU  C18  C  CH2   0  -0.177  -4.8038   0.0059   1.1573
 1WU  O19  O  O     0  -0.472  -5.1613   0.8681   0.0841
 1WU  B17  B  B     0   0.522  -4.1368   0.9794  -0.8211
 1WU  C11  C  CR56  0  -0.090  -2.9507   0.1103  -0.3196
 1WU  O20  O  OH1   0  -0.612  -4.1976   1.7269  -1.9419
 1WU  H1   H  HCR6  0   0.273   4.7556  -0.5041  -0.7715
 1WU  H2   H  HCH2  0   0.217   4.6956   2.5091   1.5084
 1WU  H3   H  HCH2  0   0.240   5.5831   1.0044   1.6200
 1WU  H4   H  HNH2  0   0.344   5.3626   2.6012  -0.8025
 1WU  H5   H  HNH2  0   0.354   6.6914   2.3099   0.0750
 1WU  H7   H  HCR6  0   0.257   2.4260   2.0436   1.7634
 1WU  H8   H  HCR6  0   0.286   0.4078   0.7924   1.1894
 1WU  H9   H  HCR6  0   0.274  -1.2974   0.2586  -1.7069
 1WU  H10  H  HCR6  0   0.279  -0.6817  -2.2592   1.7021
 1WU  H11  H  HCR6  0   0.263  -2.9572  -1.7542   2.5364
 1WU  H12  H  HCH2  0   0.254  -5.5079  -0.8286   1.2080
 1WU  H13  H  HOH1  0   0.493  -5.0304   2.1956  -2.0647
 1WU  H6   H  HCH2  0   0.253  -4.8698   0.5506   2.1029

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
 1WU  N9   C8   single    1.452  0.020  1.452
 1WU  C8   C6   single    1.507  0.020  1.507
 1WU  C4   C6   aromatic  1.387  0.020  1.387
 1WU  C4   C2   aromatic  1.392  0.020  1.392
 1WU  C6   C5   aromatic  1.396  0.020  1.396
 1WU  C2   C1   aromatic  1.385  0.020  1.385
 1WU  C5   C3   aromatic  1.374  0.020  1.374
 1WU  C1   C3   aromatic  1.394  0.020  1.394
 1WU  C1   O10  single    1.358  0.020  1.358
 1WU  C3   F7   single    1.343  0.020  1.343
 1WU  O10  C15  single    1.376  0.020  1.376
 1WU  C15  C13  aromatic  1.384  0.020  1.384
 1WU  C15  C16  aromatic  1.393  0.020  1.393
 1WU  C13  C11  aromatic  1.390  0.020  1.390
 1WU  O20  B17  single    1.349  0.020  1.349
 1WU  C16  C14  aromatic  1.387  0.020  1.387
 1WU  C11  B17  single    1.554  0.020  1.554
 1WU  C11  C12  aromatic  1.392  0.020  1.392
 1WU  B17  O19  single    1.372  0.020  1.372
 1WU  C14  C12  aromatic  1.387  0.020  1.387
 1WU  C12  C18  single    1.501  0.020  1.501
 1WU  O19  C18  single    1.422  0.020  1.422
 1WU  C5   H1   single    0.930  0.020  1.080
 1WU  C8   H2   single    0.970  0.020  1.090
 1WU  C8   H3   single    0.970  0.020  1.090
 1WU  N9   H4   single    0.890  0.020  1.040
 1WU  N9   H5   single    0.890  0.020  1.040
 1WU  C4   H7   single    0.930  0.020  1.080
 1WU  C2   H8   single    0.930  0.020  1.080
 1WU  C13  H9   single    0.930  0.020  1.080
 1WU  C16  H10  single    0.930  0.020  1.080
 1WU  C14  H11  single    0.930  0.020  1.080
 1WU  C18  H12  single    0.970  0.020  1.090
 1WU  O20  H13  single    0.850  0.020  0.980
 1WU  C18  H6   single    0.970  0.020  1.090

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
 1WU  C1   C3   C5   122.19  3.000
 1WU  C1   C3   F7   118.02  3.000
 1WU  C5   C3   F7   119.79  3.000
 1WU  H1   C5   C6   120.59  3.000
 1WU  H1   C5   C3   119.56  3.000
 1WU  C6   C5   C3   119.85  3.000
 1WU  C4   C6   C8   121.27  3.000
 1WU  C4   C6   C5   118.29  3.000
 1WU  C8   C6   C5   120.44  3.000
 1WU  H3   C8   H2   105.96  3.000
 1WU  H3   C8   N9   107.61  3.000
 1WU  H2   C8   N9   114.25  3.000
 1WU  H3   C8   C6   108.81  3.000
 1WU  H2   C8   C6   108.39  3.000
 1WU  N9   C8   C6   111.55  3.000
 1WU  H5   N9   H4   106.22  3.000
 1WU  H5   N9   C8   109.43  3.000
 1WU  H4   N9   C8   109.69  3.000
 1WU  H7   C4   C2   118.65  3.000
 1WU  H7   C4   C6   119.72  3.000
 1WU  C2   C4   C6   121.62  3.000
 1WU  H8   C2   C1   120.61  3.000
 1WU  H8   C2   C4   119.43  3.000
 1WU  C1   C2   C4   119.96  3.000
 1WU  O10  C1   C2   125.47  3.000
 1WU  O10  C1   C3   116.44  3.000
 1WU  C2   C1   C3   118.09  3.000
 1WU  C15  O10  C1   118.30  3.000
 1WU  C16  C15  C13  121.56  3.000
 1WU  C16  C15  O10  118.86  3.000
 1WU  C13  C15  O10  119.55  3.000
 1WU  H9   C13  C11  121.50  3.000
 1WU  H9   C13  C15  120.27  3.000
 1WU  C11  C13  C15  118.24  3.000
 1WU  H10  C16  C14  120.32  3.000
 1WU  H10  C16  C15  119.49  3.000
 1WU  C14  C16  C15  120.19  3.000
 1WU  H11  C14  C12  121.59  3.000
 1WU  H11  C14  C16  120.04  3.000
 1WU  C12  C14  C16  118.37  3.000
 1WU  C11  C12  C18  110.12  3.000
 1WU  C18  C12  C14  128.52  3.000
 1WU  C11  C12  C14  121.36  3.000
 1WU  H6   C18  H12  107.54  3.000
 1WU  H6   C18  O19  109.60  3.000
 1WU  H12  C18  O19  109.63  3.000
 1WU  H6   C18  C12  112.02  3.000
 1WU  H12  C18  C12  112.07  3.000
 1WU  O19  C18  C12  105.97  3.000
 1WU  B17  O19  C18  111.06  3.000
 1WU  O20  B17  C11  127.79  3.000
 1WU  C11  B17  O19  108.17  3.000
 1WU  O20  B17  O19  124.04  3.000
 1WU  B17  C11  C12  104.67  3.000
 1WU  C12  C11  C13  120.28  3.000
 1WU  B17  C11  C13  135.04  3.000
 1WU  H13  O20  B17  114.49  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
 1WU  CONST_01  C4   C6   C5   C3      0.00   0.0  0
 1WU  CONST_02  C4   C2   C1   C3      0.00   0.0  0
 1WU  CONST_03  C2   C4   C6   C5      0.00   0.0  0
 1WU  CONST_04  C2   C1   C3   C5      0.00   0.0  0
 1WU  CONST_05  C1   C2   C4   C6      0.00   0.0  0
 1WU  CONST_06  C1   C3   C5   C6      0.00   0.0  0
 1WU  CONST_07  C12  C11  C13  C15     0.00   0.0  0
 1WU  CONST_08  C12  C14  C16  C15     0.00   0.0  0
 1WU  CONST_09  C14  C16  C15  C13     0.00   0.0  0
 1WU  CONST_10  C14  C12  C11  C13     0.00   0.0  0
 1WU  CONST_11  C11  C13  C15  C16     0.00   0.0  0
 1WU  CONST_12  C11  C12  C14  C16     0.00   0.0  0
 1WU  CONST_13  C6   C5   C3   F7    180.00   0.0  0
 1WU  CONST_14  C2   C1   C3   F7    180.00   0.0  0
 1WU  CONST_15  C8   C6   C5   C3    180.00   0.0  0
 1WU  CONST_16  O10  C1   C3   C5    180.00   0.0  0
 1WU  CONST_17  C2   C4   C6   C8    180.00   0.0  0
 1WU  CONST_18  O10  C1   C2   C4    180.00   0.0  0
 1WU  CONST_19  C11  C13  C15  O10   180.00   0.0  0
 1WU  CONST_20  C14  C16  C15  O10   180.00   0.0  0
 1WU  CONST_21  H8   C2   C1   C3    180.00   0.0  0
 1WU  CONST_22  H7   C4   C6   C5    180.00   0.0  0
 1WU  CONST_23  H1   C5   C6   C4    180.00   0.0  0
 1WU  CONST_24  H11  C14  C16  C15   180.00   0.0  0
 1WU  CONST_25  H10  C16  C15  C13   180.00   0.0  0
 1WU  CONST_26  H9   C13  C15  C16   180.00   0.0  0
 1WU  Var_01    O19  B17  C11  C13  -179.65  30.0  1
 1WU  Var_02    O19  C18  C12  C14  -179.77  30.0  1
 1WU  Var_03    C11  B17  O19  C18    -0.22  30.0  1
 1WU  Var_04    C13  C15  O10  C1     90.99  30.0  2
 1WU  Var_05    N9   C8   C6   C5     44.77  30.0  2
 1WU  Var_06    H4   N9   C8   C6     70.65  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
 1WU  plan-1  F7   0.020
 1WU  plan-1  C3   0.020
 1WU  plan-1  C5   0.020
 1WU  plan-1  C6   0.020
 1WU  plan-1  C8   0.020
 1WU  plan-1  C4   0.020
 1WU  plan-1  C2   0.020
 1WU  plan-1  C1   0.020
 1WU  plan-1  O10  0.020
 1WU  plan-1  H1   0.020
 1WU  plan-1  H7   0.020
 1WU  plan-1  H8   0.020
 1WU  plan-2  O10  0.020
 1WU  plan-2  C15  0.020
 1WU  plan-2  C13  0.020
 1WU  plan-2  C16  0.020
 1WU  plan-2  C14  0.020
 1WU  plan-2  C12  0.020
 1WU  plan-2  C18  0.020
 1WU  plan-2  B17  0.020
 1WU  plan-2  C11  0.020
 1WU  plan-2  H9   0.020
 1WU  plan-2  H10  0.020
 1WU  plan-2  H11  0.020

