# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 10:25:55 2020
#   Inital geometry file: a 31 line input string
#   Ligand name: N,N-dimethylboranamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: BN(C)C
#
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
 7BZ  7BZ  'N,N-dimethylboranamine   '  ligand  12  4  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_7BZ
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
 7BZ  BN1   B  B     0  -0.004   0.0430   1.4733   0.2715
 7BZ  N1    N  NT    0  -0.470   0.0391   0.1144   0.0184
 7BZ  C3    C  CH3   0  -0.508   1.2535  -0.6728  -0.1086
 7BZ  C2    C  CH3   0  -0.483  -1.1780  -0.6707  -0.0736
 7BZ  HN12  H  H     0   0.007  -0.9968   2.0594   0.3643
 7BZ  HN11  H  H     0   0.085   1.0852   2.0486   0.3999
 7BZ  H32   H  HCH3  0   0.156   1.1357  -1.6413   0.3808
 7BZ  H31   H  HCH3  0   0.250   1.4966  -0.8624  -1.1567
 7BZ  H33   H  HCH3  0   0.261   2.0931  -0.1614   0.3552
 7BZ  H23   H  HCH3  0   0.233  -1.1421  -1.3445  -0.9315
 7BZ  H22   H  HCH3  0   0.264  -1.3169  -1.2804   0.8225
 7BZ  H21   H  HCH3  0   0.210  -2.0417  -0.0193  -0.1830

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
 7BZ  C3   N1    single  1.453  0.020  1.453
 7BZ  N1   C2    single  1.451  0.020  1.451
 7BZ  N1   BN1   single  1.382  0.020  1.382
 7BZ  BN1  HN12  single  1.023  0.020  1.195
 7BZ  BN1  HN11  single  1.023  0.020  1.195
 7BZ  C3   H32   single  0.970  0.020  1.090
 7BZ  C3   H31   single  0.970  0.020  1.090
 7BZ  C3   H33   single  0.970  0.020  1.090
 7BZ  C2   H23   single  0.970  0.020  1.090
 7BZ  C2   H22   single  0.970  0.020  1.090
 7BZ  C2   H21   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
 7BZ  HN11  BN1  HN12  120.83  3.000
 7BZ  HN11  BN1  N1    119.63  3.000
 7BZ  HN12  BN1  N1    119.54  3.000
 7BZ  C2    N1   C3    113.73  3.000
 7BZ  C2    N1   BN1   123.07  3.000
 7BZ  C3    N1   BN1   123.12  3.000
 7BZ  H33   C3   H31   108.61  3.000
 7BZ  H33   C3   H32   108.03  3.000
 7BZ  H31   C3   H32   107.47  3.000
 7BZ  H33   C3   N1    110.70  3.000
 7BZ  H31   C3   N1    111.34  3.000
 7BZ  H32   C3   N1    110.57  3.000
 7BZ  H21   C2   H22   108.41  3.000
 7BZ  H21   C2   H23   108.48  3.000
 7BZ  H22   C2   H23   107.71  3.000
 7BZ  H21   C2   N1    110.40  3.000
 7BZ  H22   C2   N1    110.88  3.000
 7BZ  H23   C2   N1    110.86  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
 7BZ  Var_01  H32   C3   N1  BN1   139.76  30.0  3
 7BZ  Var_02  H23   C2   N1  BN1   135.28  30.0  3
 7BZ  Var_03  HN12  BN1  N1  C3   -179.98  30.0  2

