# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 21 10:01:03 2022
#   Inital geometry file: a 99 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)CCC[C]1234[B]567[B]89%10[B]5%11%12[B]8%13%14[B]9%15%16[B]16%10[B]2%15%17[B]3%18%19[B]47%11[B]%12%13%18[C]%14%16%17%19CCC[S](N)(=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
 P7H  P7H  'None                     '  ligand  42  26  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_P7H
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
 P7H  O50  O  OS    0  -0.663   3.2481  10.7279  86.1488
 P7H  S45  S  S     0   1.365   3.9657  10.0025  85.1106
 P7H  O48  O  OS    0  -0.660   4.8724   8.9281  85.4833
 P7H  N49  N  NC2   0  -0.885   4.8776  11.1111  84.3040
 P7H  C42  C  CH2   0  -0.673   2.7533   9.3367  83.9692
 P7H  C40  C  CH2   0  -0.485   1.7642  10.3856  83.4874
 P7H  C24  C  CH2   0  -0.421   0.8044   9.8595  82.4239
 P7H  C7   C  C     0  -0.402  -0.2308   8.8922  82.9449
 P7H  B10  B  B     0   0.028  -1.3779   8.2691  81.8878
 P7H  B6   B  B     0   0.100  -1.1271   8.9908  84.2314
 P7H  B11  B  B     0   0.104  -1.9518   6.6343  82.8159
 P7H  B5   B  B     0  -0.077  -2.7559   8.2046  82.7072
 P7H  B9   B  B     0   0.062  -0.3008   7.2469  82.3370
 P7H  B8   B  B     0   0.070   0.0015   7.6686  84.0195
 P7H  B3   B  B     0   0.113  -0.8892   7.9762  85.3796
 P7H  B12  B  B     0  -0.024  -3.4043   7.0246  83.5061
 P7H  B2   B  B     0  -0.043  -1.1124   6.4435  84.9177
 P7H  B4   B  B     0  -0.054  -2.4035   7.8718  84.4603
 P7H  C1   C  C     0  -0.265  -0.5700   6.1196  83.4232
 P7H  C18  C  CH2   0  -0.448   0.2545   4.8633  83.1270
 P7H  C27  C  CH2   0  -0.471   0.0359   3.6130  83.9739
 P7H  C28  C  CH2   0  -0.719   0.5824   3.7199  85.3955
 P7H  S31  S  S     0   1.313  -0.5850   4.4034  86.5516
 P7H  O34  O  OS    0  -0.733   0.0164   5.1059  87.6549
 P7H  O35  O  OS    0  -0.635  -1.5240   5.2779  85.6797
 P7H  N36  N  NC2   0  -0.857  -1.4723   3.1685  87.0597
 P7H  H1   H  HNC2  0   0.419   5.4102  10.7229  83.5335
 P7H  H2   H  HNC2  0   0.417   4.3815  11.9510  84.0292
 P7H  H3   H  HCH2  0   0.323   3.3068   8.8821  83.1451
 P7H  H4   H  HCH2  0   0.320   2.2679   8.5324  84.5310
 P7H  H5   H  HCH2  0   0.251   1.1930  10.7721  84.3339
 P7H  H6   H  HCH2  0   0.266   2.3070  11.2301  83.0577
 P7H  H7   H  HCH2  0   0.317   0.2773  10.7146  81.9956
 P7H  H8   H  HCH2  0   0.300   1.3629   9.3953  81.6062
 P7H  H10  H  HCH2  0   0.300   0.0709   4.5840  82.0889
 P7H  H11  H  HCH2  0   0.267   1.3141   5.1256  83.1841
 P7H  H12  H  HCH2  0   0.367  -1.0039   3.2815  83.9563
 P7H  H13  H  HCH2  0   0.300   0.6030   2.8093  83.5024
 P7H  H14  H  HCH2  0   0.361   0.8767   2.7591  85.8215
 P7H  H15  H  HCH2  0   0.354   1.4441   4.3909  85.4539
 P7H  H16  H  HNC2  0   0.403  -2.0937   3.3858  87.8351
 P7H  H17  H  HNC2  0   0.395  -1.9147   2.6061  86.3371

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
 P7H  O50  S45  double  1.456  0.020  1.456
 P7H  S45  O48  double  1.454  0.020  1.454
 P7H  S45  N49  single  1.647  0.020  1.647
 P7H  S45  C42  single  1.793  0.020  1.793
 P7H  C42  C40  single  1.520  0.020  1.520
 P7H  C40  C24  single  1.526  0.020  1.526
 P7H  C24  C7   single  1.510  0.020  1.510
 P7H  C7   B6   single  1.571  0.020  1.571
 P7H  C7   B8   single  1.645  0.020  1.645
 P7H  C7   B3   single  2.683  0.020  2.683
 P7H  B10  B11  single  1.966  0.020  1.966
 P7H  B10  B5   single  1.605  0.020  1.605
 P7H  B10  B9   single  1.551  0.020  1.551
 P7H  B6   B5   single  2.365  0.020  2.365
 P7H  B6   B3   single  1.551  0.020  1.551
 P7H  B6   B4   single  1.713  0.020  1.713
 P7H  B11  B5   single  1.768  0.020  1.768
 P7H  B11  B9   single  1.825  0.020  1.825
 P7H  B9   C1   single  1.588  0.020  1.588
 P7H  B8   B3   single  1.655  0.020  1.655
 P7H  B8   B2   single  1.884  0.020  1.884
 P7H  B8   C1   single  1.755  0.020  1.755
 P7H  B3   B2   single  1.616  0.020  1.616
 P7H  B3   B4   single  1.775  0.020  1.775
 P7H  B12  B2   single  2.754  0.020  2.754
 P7H  B12  B4   single  1.622  0.020  1.622
 P7H  B2   C1   single  1.623  0.020  1.623
 P7H  C1   C18  single  1.532  0.020  1.532
 P7H  C18  C27  single  1.526  0.020  1.526
 P7H  C27  C28  single  1.527  0.020  1.527
 P7H  C28  S31  single  1.779  0.020  1.779
 P7H  S31  O34  double  1.440  0.020  1.440
 P7H  S31  O35  double  1.551  0.020  1.551
 P7H  S31  N36  single  1.603  0.020  1.603
 P7H  N49  H1   single  0.890  0.020  1.040
 P7H  N49  H2   single  0.890  0.020  1.040
 P7H  C42  H3   single  0.970  0.020  1.090
 P7H  C42  H4   single  0.970  0.020  1.090
 P7H  C40  H5   single  0.970  0.020  1.090
 P7H  C40  H6   single  0.970  0.020  1.090
 P7H  C24  H7   single  0.970  0.020  1.090
 P7H  C24  H8   single  0.970  0.020  1.090
 P7H  C18  H10  single  0.970  0.020  1.090
 P7H  C18  H11  single  0.970  0.020  1.090
 P7H  C27  H12  single  0.970  0.020  1.090
 P7H  C27  H13  single  0.970  0.020  1.090
 P7H  C28  H14  single  0.970  0.020  1.090
 P7H  C28  H15  single  0.970  0.020  1.090
 P7H  N36  H16  single  0.890  0.020  1.040
 P7H  N36  H17  single  0.890  0.020  1.040
 P7H  B10  B6   single  2.465  0.020  2.465
 P7H  B5   B4   single  1.819  0.020  1.819
 P7H  B4   B2   single  1.979  0.020  1.979
 P7H  B11  B12  single  1.655  0.020  1.655
 P7H  B12  C1   single  2.976  0.020  2.976
 P7H  B5   B12  single  1.566  0.020  1.566
 P7H  C7   B10  single  1.680  0.020  1.680
 P7H  B9   B8   single  1.761  0.020  1.761
 P7H  B9   C7   single  1.755  0.020  1.755
 P7H  C1   B11  single  1.595  0.020  1.595

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
 P7H  C42  S45  N49  108.21  3.000
 P7H  C42  S45  O48  108.08  3.000
 P7H  N49  S45  O48  106.12  3.000
 P7H  C42  S45  O50  107.79  3.000
 P7H  N49  S45  O50  106.67  3.000
 P7H  O48  S45  O50  119.52  3.000
 P7H  H2   N49  H1   111.61  3.000
 P7H  H2   N49  S45  114.82  3.000
 P7H  H1   N49  S45  113.92  3.000
 P7H  H4   C42  H3   107.83  3.000
 P7H  H4   C42  C40  112.41  3.000
 P7H  H3   C42  C40  112.21  3.000
 P7H  H4   C42  S45  104.23  3.000
 P7H  H3   C42  S45  106.99  3.000
 P7H  C40  C42  S45  112.67  3.000
 P7H  H6   C40  H5   106.94  3.000
 P7H  H6   C40  C24  107.76  3.000
 P7H  H5   C40  C24  109.47  3.000
 P7H  H6   C40  C42  109.57  3.000
 P7H  H5   C40  C42  109.81  3.000
 P7H  C24  C40  C42  113.09  3.000
 P7H  H8   C24  H7   106.60  3.000
 P7H  H8   C24  C7   109.65  3.000
 P7H  H7   C24  C7   107.82  3.000
 P7H  H8   C24  C40  110.25  3.000
 P7H  H7   C24  C40  107.88  3.000
 P7H  C7   C24  C40  114.31  3.000
 P7H  B3   C7   B8    35.71  3.000
 P7H  B3   C7   B9    89.11  3.000
 P7H  B8   C7   B9    62.27  3.000
 P7H  B9   C7   B6   108.64  3.000
 P7H  B3   C7   B6    30.51  3.000
 P7H  B8   C7   B6    65.94  3.000
 P7H  B9   C7   B10   53.64  3.000
 P7H  B3   C7   B10  106.07  3.000
 P7H  B8   C7   B10  103.39  3.000
 P7H  B6   C7   B10   98.57  3.000
 P7H  B9   C7   C24  120.56  3.000
 P7H  B10  C7   C24  119.26  3.000
 P7H  B3   C7   C24  134.44  3.000
 P7H  B8   C7   C24  127.25  3.000
 P7H  B6   C7   C24  129.32  3.000
 P7H  B9   B10  B5   114.95  3.000
 P7H  B9   B10  B11   61.18  3.000
 P7H  B5   B10  B11   58.31  3.000
 P7H  B9   B10  B6    81.20  3.000
 P7H  B5   B10  B6    67.27  3.000
 P7H  B11  B10  B6    79.88  3.000
 P7H  B6   B10  C7    39.07  3.000
 P7H  B9   B10  C7    65.68  3.000
 P7H  B5   B10  C7   106.26  3.000
 P7H  B11  B10  C7   102.17  3.000
 P7H  B4   B6   B3    65.66  3.000
 P7H  B4   B6   B5    49.89  3.000
 P7H  B3   B6   B5   111.43  3.000
 P7H  B4   B6   B10   81.95  3.000
 P7H  B3   B6   B10  121.87  3.000
 P7H  B5   B6   B10   38.73  3.000
 P7H  B10  B6   C7    42.36  3.000
 P7H  B4   B6   C7   119.58  3.000
 P7H  B3   B6   C7   118.54  3.000
 P7H  B5   B6   C7    81.04  3.000
 P7H  C1   B11  B12  132.67  3.000
 P7H  C1   B11  B9    54.86  3.000
 P7H  B12  B11  B9   145.52  3.000
 P7H  C1   B11  B5   134.77  3.000
 P7H  B12  B11  B5    54.32  3.000
 P7H  B9   B11  B5    95.58  3.000
 P7H  C1   B11  B10  101.26  3.000
 P7H  B12  B11  B10  104.89  3.000
 P7H  B9   B11  B10   48.14  3.000
 P7H  B5   B11  B10   50.57  3.000
 P7H  B4   B5   B12   56.67  3.000
 P7H  B12  B5   B11   59.16  3.000
 P7H  B4   B5   B11   71.94  3.000
 P7H  B12  B5   B6   101.94  3.000
 P7H  B4   B5   B6    46.07  3.000
 P7H  B11  B5   B6    86.70  3.000
 P7H  B12  B5   B10  130.28  3.000
 P7H  B4   B5   B10  109.46  3.000
 P7H  B11  B5   B10   71.12  3.000
 P7H  B6   B5   B10   74.00  3.000
 P7H  C1   B9   B8    62.97  3.000
 P7H  B8   B9   B11   89.14  3.000
 P7H  C1   B9   B11   55.18  3.000
 P7H  B8   B9   B10  103.77  3.000
 P7H  C1   B9   B10  123.23  3.000
 P7H  B11  B9   B10   70.68  3.000
 P7H  B8   B9   C7    55.79  3.000
 P7H  C1   B9   C7   115.79  3.000
 P7H  B11  B9   C7   105.06  3.000
 P7H  B10  B9   C7    60.68  3.000
 P7H  C1   B8   B2    52.81  3.000
 P7H  C1   B8   B3   105.55  3.000
 P7H  B2   B8   B3    53.89  3.000
 P7H  C1   B8   B9    53.71  3.000
 P7H  B2   B8   B9   101.44  3.000
 P7H  B3   B8   B9   137.53  3.000
 P7H  B9   B8   C7    61.94  3.000
 P7H  C1   B8   C7   112.86  3.000
 P7H  B2   B8   C7   135.38  3.000
 P7H  B3   B8   C7   108.82  3.000
 P7H  B4   B3   B2    71.24  3.000
 P7H  B4   B3   B8    91.30  3.000
 P7H  B2   B3   B8    70.31  3.000
 P7H  B4   B3   B6    61.57  3.000
 P7H  B2   B3   B6   112.81  3.000
 P7H  B8   B3   B6    66.14  3.000
 P7H  B4   B3   C7    76.08  3.000
 P7H  B2   B3   C7    95.64  3.000
 P7H  B8   B3   C7    35.47  3.000
 P7H  B6   B3   C7    30.95  3.000
 P7H  C1   B12  B4    65.64  3.000
 P7H  C1   B12  B2    32.60  3.000
 P7H  B4   B12  B2    45.17  3.000
 P7H  C1   B12  B5    79.66  3.000
 P7H  B4   B12  B5    69.57  3.000
 P7H  B2   B12  B5    94.35  3.000
 P7H  B5   B12  B11   66.51  3.000
 P7H  C1   B12  B11   23.20  3.000
 P7H  B4   B12  B11   80.04  3.000
 P7H  B2   B12  B11   55.49  3.000
 P7H  C1   B2   B4    98.59  3.000
 P7H  B4   B2   B12   35.53  3.000
 P7H  C1   B2   B12   81.27  3.000
 P7H  B4   B2   B3    58.11  3.000
 P7H  C1   B2   B3   113.98  3.000
 P7H  B12  B2   B3    93.51  3.000
 P7H  B4   B2   B8    78.82  3.000
 P7H  C1   B2   B8    59.53  3.000
 P7H  B12  B2   B8    96.34  3.000
 P7H  B3   B2   B8    55.80  3.000
 P7H  B2   B4   B12   99.29  3.000
 P7H  B2   B4   B3    50.65  3.000
 P7H  B12  B4   B3   149.56  3.000
 P7H  B2   B4   B5   118.76  3.000
 P7H  B12  B4   B5    53.77  3.000
 P7H  B3   B4   B5   130.83  3.000
 P7H  B2   B4   B6    90.93  3.000
 P7H  B5   B4   B6    84.03  3.000
 P7H  B12  B4   B6   136.26  3.000
 P7H  B3   B4   B6    52.76  3.000
 P7H  C18  C1   B2   121.46  3.000
 P7H  C18  C1   B12  140.12  3.000
 P7H  B2   C1   B12   66.13  3.000
 P7H  B12  C1   B8    91.85  3.000
 P7H  C18  C1   B8   127.90  3.000
 P7H  B2   C1   B8    67.65  3.000
 P7H  B12  C1   B9    87.97  3.000
 P7H  C18  C1   B9   111.02  3.000
 P7H  B2   C1   B9   123.01  3.000
 P7H  B8   C1   B9    63.31  3.000
 P7H  B12  C1   B11   24.13  3.000
 P7H  C18  C1   B11  131.11  3.000
 P7H  B2   C1   B11   89.81  3.000
 P7H  B8   C1   B11   97.28  3.000
 P7H  B9   C1   B11   69.96  3.000
 P7H  H11  C18  H10  105.92  3.000
 P7H  H11  C18  C27  107.85  3.000
 P7H  H10  C18  C27  107.12  3.000
 P7H  H11  C18  C1   108.36  3.000
 P7H  H10  C18  C1   107.67  3.000
 P7H  C27  C18  C1   119.19  3.000
 P7H  H13  C27  H12  105.34  3.000
 P7H  H13  C27  C28  105.55  3.000
 P7H  H12  C27  C28  112.16  3.000
 P7H  H13  C27  C18  106.82  3.000
 P7H  H12  C27  C18  112.11  3.000
 P7H  C28  C27  C18  114.09  3.000
 P7H  H15  C28  H14  107.86  3.000
 P7H  H15  C28  S31  104.28  3.000
 P7H  H14  C28  S31  105.16  3.000
 P7H  H15  C28  C27  112.00  3.000
 P7H  H14  C28  C27  113.47  3.000
 P7H  S31  C28  C27  113.40  3.000
 P7H  N36  S31  O35  106.10  3.000
 P7H  N36  S31  O34  111.36  3.000
 P7H  O35  S31  O34  114.11  3.000
 P7H  N36  S31  C28  105.85  3.000
 P7H  O35  S31  C28  104.38  3.000
 P7H  O34  S31  C28  114.29  3.000
 P7H  H17  N36  H16  113.20  3.000
 P7H  H17  N36  S31  116.20  3.000
 P7H  H16  N36  S31  114.53  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
 P7H  Var_01  B10  B5   B6   C7      2.58  30.0  1
 P7H  Var_02  B8   B3   B6   C7     -6.24  30.0  1
 P7H  Var_03  B11  B10  B6   C7    124.03  30.0  1
 P7H  Var_04  B9   C1   B8   C7     19.47  30.0  1
 P7H  Var_05  B10  B9   B8   C7    -39.08  30.0  1
 P7H  Var_06  B5   B11  B10  C7    101.74  30.0  1
 P7H  Var_07  B2   B12  B11  B10  -113.71  30.0  1
 P7H  Var_08  C27  C18  C1   B11   -92.71  30.0  3
 P7H  Var_09  C7   C24  C40  C42    71.45  30.0  3
 P7H  Var_10  C28  C27  C18  C1    -72.18  30.0  3
 P7H  Var_11  C40  C42  S45  O50    50.70  30.0  3
 P7H  Var_12  C24  C40  C42  S45   174.98  30.0  3
 P7H  Var_13  S31  C28  C27  C18    88.48  30.0  3
 P7H  Var_14  O34  S31  C28  C27  -151.33  30.0  3
 P7H  Var_15  H1   N49  S45  O50  -178.51  30.0  3
 P7H  Var_16  H16  N36  S31  C28   171.14  30.0  3

