# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug  1 12:40:46 2021
#   Inital geometry file: a 65 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)CCC[C]123B4[B-]15[B+]67B8[B+]9%10B6[C+]57%11B%12[B-]9([B-]2%11%12)[B]348%10
#
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
 P6Q  P6Q  'None                     '  ligand  27  19  .  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_P6Q
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
 P6Q  C7   C  C     1  -0.246  -1.4847  8.1346  84.0506
 P6Q  B10  B  B     0   0.303  -2.2000  7.3180  85.2438
 P6Q  B6   B  B     0   0.380  -1.1590  8.5927  85.5148
 P6Q  B11  B  B     0   0.326  -1.2840  5.8348  85.5822
 P6Q  B5   B  B     0   0.295  -1.0290  7.3028  86.4809
 P6Q  B9   B  B     0   0.387  -2.0886  6.8189  83.6587
 P6Q  B8   B  B     0   0.341  -0.4725  7.0073  83.4442
 P6Q  B3   B  B     0   0.301   0.0108  8.4629  84.1985
 P6Q  B12  B  B     0   0.316   0.3143  6.4599  86.0112
 P6Q  B2   B  B     0   0.378   0.8436  7.1226  84.5205
 P6Q  B4   B  B     0   0.301   0.3298  8.0661  85.7822
 P6Q  C1   C  C     2  -0.501   0.0641  5.7611  84.6137
 P6Q  C18  C  CH2   0  -0.417   0.4711  4.4514  83.9355
 P6Q  C27  C  CH2   0  -0.496  -0.3605  3.2041  84.2017
 P6Q  C28  C  CH2   0  -0.636  -0.2688  2.5862  85.5817
 P6Q  S31  S  S     0   1.309  -1.0596  3.5744  86.8474
 P6Q  O34  O  OS    0  -0.750  -0.1393  4.2809  87.7055
 P6Q  O35  O  OS    0  -0.524  -1.8981  4.6717  86.0199
 P6Q  N36  N  NC2   0  -0.873  -2.0796  2.6661  87.6112
 P6Q  H1   H  HCH2  0   0.386   0.4329  4.6321  82.8622
 P6Q  H2   H  HCH2  0   0.325   1.5186  4.2740  84.1793
 P6Q  H3   H  HCH2  0   0.246  -1.3938  3.3329  83.8903
 P6Q  H4   H  HCH2  0   0.334   0.0409  2.4352  83.5398
 P6Q  H5   H  HCH2  0   0.332  -0.7356  1.6001  85.6111
 P6Q  H6   H  HCH2  0   0.330   0.7599  2.4890  85.9380
 P6Q  H7   H  HNC2  0   0.426  -2.5175  3.0514  88.4456
 P6Q  H8   H  HNC2  0   0.428  -2.6403  2.0097  87.0697

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
 P6Q  C7   B10  single  1.613  0.020  1.613
 P6Q  C7   B6   single  1.568  0.020  1.568
 P6Q  C7   B9   single  1.500  0.020  1.500
 P6Q  C7   B8   single  1.632  0.020  1.632
 P6Q  C7   B3   single  1.538  0.020  1.538
 P6Q  B10  B11  single  1.776  0.020  1.776
 P6Q  B10  B9   single  1.666  0.020  1.666
 P6Q  B6   B5   single  1.617  0.020  1.617
 P6Q  B6   B3   single  1.766  0.020  1.766
 P6Q  B11  B5   single  1.740  0.020  1.740
 P6Q  B11  B9   single  2.306  0.020  2.306
 P6Q  B11  B12  single  1.769  0.020  1.769
 P6Q  B5   B12  single  1.654  0.020  1.654
 P6Q  B5   B4   single  1.708  0.020  1.708
 P6Q  B9   C1   single  2.582  0.020  2.582
 P6Q  B8   B3   single  1.709  0.020  1.709
 P6Q  B8   B2   single  1.704  0.020  1.704
 P6Q  B8   C1   single  1.791  0.020  1.791
 P6Q  B3   B4   single  1.664  0.020  1.664
 P6Q  B12  B2   single  1.715  0.020  1.715
 P6Q  B12  B4   single  1.623  0.020  1.623
 P6Q  B12  C1   single  1.582  0.020  1.582
 P6Q  B2   C1   single  1.572  0.020  1.572
 P6Q  C1   C18  single  1.530  0.020  1.530
 P6Q  C18  C27  single  1.523  0.020  1.523
 P6Q  C27  C28  single  1.515  0.020  1.515
 P6Q  C28  S31  single  1.790  0.020  1.790
 P6Q  S31  O34  double  1.443  0.020  1.443
 P6Q  S31  O35  double  1.610  0.020  1.610
 P6Q  S31  N36  single  1.565  0.020  1.565
 P6Q  C18  H1   single  0.970  0.020  1.090
 P6Q  C18  H2   single  0.970  0.020  1.090
 P6Q  C27  H3   single  0.970  0.020  1.090
 P6Q  C27  H4   single  0.970  0.020  1.090
 P6Q  C28  H5   single  0.970  0.020  1.090
 P6Q  C28  H6   single  0.970  0.020  1.090
 P6Q  N36  H7   single  0.890  0.020  1.040
 P6Q  N36  H8   single  0.890  0.020  1.040

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
 P6Q  B3   C7   B8    65.18  3.000
 P6Q  B3   C7   B9   127.14  3.000
 P6Q  B8   C7   B9    63.04  3.000
 P6Q  B3   C7   B6    69.27  3.000
 P6Q  B8   C7   B6   114.83  3.000
 P6Q  B9   C7   B6   125.72  3.000
 P6Q  B3   C7   B10  117.90  3.000
 P6Q  B8   C7   B10  101.55  3.000
 P6Q  B9   C7   B10   64.57  3.000
 P6Q  B6   C7   B10   63.21  3.000
 P6Q  B9   B10  B11   84.07  3.000
 P6Q  B9   B10  C7    54.41  3.000
 P6Q  B11  B10  C7   109.58  3.000
 P6Q  B3   B6   B5   109.48  3.000
 P6Q  B3   B6   C7    54.56  3.000
 P6Q  B5   B6   C7   109.97  3.000
 P6Q  B12  B11  B9   111.52  3.000
 P6Q  B12  B11  B5    56.23  3.000
 P6Q  B9   B11  B5    97.00  3.000
 P6Q  B12  B11  B10  102.54  3.000
 P6Q  B9   B11  B10   45.93  3.000
 P6Q  B5   B11  B10   57.95  3.000
 P6Q  B4   B5   B12   57.69  3.000
 P6Q  B4   B5   B11  106.40  3.000
 P6Q  B12  B5   B11   62.77  3.000
 P6Q  B4   B5   B6    57.52  3.000
 P6Q  B12  B5   B6   107.59  3.000
 P6Q  B11  B5   B6   110.65  3.000
 P6Q  C1   B9   B11   39.24  3.000
 P6Q  C1   B9   B10   80.01  3.000
 P6Q  B11  B9   B10   50.00  3.000
 P6Q  C1   B9   C7    85.82  3.000
 P6Q  B11  B9   C7    90.92  3.000
 P6Q  B10  B9   C7    61.01  3.000
 P6Q  C1   B8   B2    53.37  3.000
 P6Q  C1   B8   B3   102.69  3.000
 P6Q  B2   B8   B3    56.31  3.000
 P6Q  C1   B8   C7   115.07  3.000
 P6Q  B2   B8   C7   101.40  3.000
 P6Q  B3   B8   C7    54.77  3.000
 P6Q  B4   B3   B8   105.74  3.000
 P6Q  B4   B3   B6    55.59  3.000
 P6Q  B8   B3   B6   101.79  3.000
 P6Q  B4   B3   C7   103.13  3.000
 P6Q  B8   B3   C7    60.06  3.000
 P6Q  B6   B3   C7    56.17  3.000
 P6Q  C1   B12  B4   108.30  3.000
 P6Q  C1   B12  B2    56.76  3.000
 P6Q  B4   B12  B2    59.46  3.000
 P6Q  C1   B12  B5   110.33  3.000
 P6Q  B4   B12  B5    62.83  3.000
 P6Q  B2   B12  B5   107.49  3.000
 P6Q  C1   B12  B11   59.13  3.000
 P6Q  B4   B12  B11  108.92  3.000
 P6Q  B2   B12  B11  101.81  3.000
 P6Q  B5   B12  B11   61.00  3.000
 P6Q  C1   B2   B12   57.36  3.000
 P6Q  C1   B2   B8    66.16  3.000
 P6Q  B12  B2   B8   106.53  3.000
 P6Q  B12  B4   B3   111.63  3.000
 P6Q  B12  B4   B5    59.49  3.000
 P6Q  B3   B4   B5   110.09  3.000
 P6Q  C18  C1   B2   125.69  3.000
 P6Q  C18  C1   B12  136.67  3.000
 P6Q  B2   C1   B12   65.88  3.000
 P6Q  C18  C1   B8   112.69  3.000
 P6Q  B2   C1   B8    60.47  3.000
 P6Q  B12  C1   B8   108.47  3.000
 P6Q  C18  C1   B9   114.12  3.000
 P6Q  B2   C1   B9    92.10  3.000
 P6Q  B12  C1   B9   106.11  3.000
 P6Q  B8   C1   B9    39.07  3.000
 P6Q  H2   C18  H1   106.33  3.000
 P6Q  H2   C18  C27  110.64  3.000
 P6Q  H1   C18  C27  106.80  3.000
 P6Q  H2   C18  C1   107.21  3.000
 P6Q  H1   C18  C1   106.59  3.000
 P6Q  C27  C18  C1   118.59  3.000
 P6Q  H4   C27  H3   105.04  3.000
 P6Q  H4   C27  C28  104.06  3.000
 P6Q  H3   C27  C28  111.53  3.000
 P6Q  H4   C27  C18  105.69  3.000
 P6Q  H3   C27  C18  111.84  3.000
 P6Q  C28  C27  C18  117.41  3.000
 P6Q  H6   C28  H5   108.27  3.000
 P6Q  H6   C28  S31  103.56  3.000
 P6Q  H5   C28  S31  106.91  3.000
 P6Q  H6   C28  C27  112.97  3.000
 P6Q  H5   C28  C27  111.54  3.000
 P6Q  S31  C28  C27  113.10  3.000
 P6Q  N36  S31  O35  107.88  3.000
 P6Q  N36  S31  O34  114.18  3.000
 P6Q  O35  S31  O34  107.70  3.000
 P6Q  N36  S31  C28  108.22  3.000
 P6Q  O35  S31  C28  104.06  3.000
 P6Q  O34  S31  C28  114.14  3.000
 P6Q  H8   N36  H7   116.27  3.000
 P6Q  H8   N36  S31  118.24  3.000
 P6Q  H7   N36  S31  117.43  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
 P6Q  Var_01  B5   B11  B10  C7     94.87  30.0  1
 P6Q  Var_02  B11  B5   B6   C7      0.28  30.0  1
 P6Q  Var_03  B8   B3   B6   C7    -41.10  30.0  1
 P6Q  Var_04  B8   C1   B9   C7    -53.30  30.0  1
 P6Q  Var_05  B12  B2   B8   C7     71.15  30.0  1
 P6Q  Var_06  B5   B4   B3   C7      7.15  30.0  1
 P6Q  Var_07  B3   B8   C7   B10  -115.58  30.0  1
 P6Q  Var_08  B6   B5   B11  B10   -36.86  30.0  1
 P6Q  Var_09  B11  B10  C7   B6    -97.51  30.0  1
 P6Q  Var_10  B3   B4   B5   B6    -41.85  30.0  1
 P6Q  Var_11  B8   B2   B12  B11     6.10  30.0  1
 P6Q  Var_12  C27  C18  C1   B9    -71.78  30.0  3
 P6Q  Var_13  C28  C27  C18  C1    -70.61  30.0  3
 P6Q  Var_14  S31  C28  C27  C18    70.84  30.0  3
 P6Q  Var_15  O34  S31  C28  C27  -105.20  30.0  3
 P6Q  Var_16  H7   N36  S31  C28   171.83  30.0  3

