# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 07:25:57 2020
#   Inital geometry file: a 132 line input string
#   Ligand name: [2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OB(O)c1ccccc1CN2CCCN(CC2)[S](=O)(=O)c3cccc4cnccc34
#
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
 9LQ  9LQ  '[2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid'  ligand  54  30  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_9LQ
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
 9LQ  C1   C  CR16  0  -0.231   2.8426   1.8627   0.2477
 9LQ  C2   C  CR16  0  -0.249   3.8882   2.7935   0.4065
 9LQ  C3   C  CR16  0  -0.285   5.1845   2.3676   0.4054
 9LQ  C4   C  CR66  0  -0.011   5.4818   0.9965   0.2458
 9LQ  C5   C  CR66  0   0.261   4.4453   0.0460   0.0850
 9LQ  C6   C  CR16  0  -0.401   4.8390  -1.3027  -0.0690
 9LQ  C    C  CR6   0  -0.227   3.1068   0.5292   0.0912
 9LQ  N    N  N     0  -0.401   7.1611  -0.7137   0.0978
 9LQ  O    O  OS    0  -0.653   1.8848  -1.1841  -1.4519
 9LQ  O2   O  OH1   0  -0.635  -3.9259   1.9779  -1.3224
 9LQ  O3   O  OS    0  -0.651   1.8027  -1.5212   1.0328
 9LQ  S    S  S     0   1.403   1.7626  -0.6241  -0.1133
 9LQ  C7   C  CR16  0  -0.072   6.1696  -1.6168  -0.0551
 9LQ  C8   C  CR16  0  -0.079   6.8193   0.5363   0.2413
 9LQ  N1   N  N     0  -0.594   0.4079   0.2640  -0.0361
 9LQ  C20  C  CH2   0  -0.317  -0.2768   0.7086  -1.2452
 9LQ  C19  C  CH2   0  -0.276  -1.3564  -0.2363  -1.7354
 9LQ  N2   N  NT    0  -0.429  -2.3713  -0.5417  -0.7390
 9LQ  C11  C  CH2   0  -0.289  -1.8627  -1.4045   0.3297
 9LQ  C10  C  CH2   0  -0.433  -1.2921  -0.6839   1.5436
 9LQ  C9   C  CH2   0  -0.305  -0.2976   0.4303   1.2306
 9LQ  C12  C  CH2   0  -0.351  -3.5460  -1.1425  -1.3587
 9LQ  C13  C  CR6   0   0.009  -4.7462  -0.9930  -0.4624
 9LQ  C18  C  CR6   0  -0.082  -4.9535   0.2335   0.1788
 9LQ  B    B  B     0   0.541  -3.9794   1.4484  -0.0603
 9LQ  O1   O  OH1   0  -0.631  -3.4354   2.0454   1.0432
 9LQ  C17  C  CR16  0  -0.345  -6.0568   0.3645   1.0202
 9LQ  C16  C  CR16  0  -0.248  -6.9475  -0.6859   1.2142
 9LQ  C15  C  CR16  0  -0.270  -6.7314  -1.8958   0.5716
 9LQ  C14  C  CR16  0  -0.291  -5.6270  -2.0476  -0.2592
 9LQ  H    H  HCR6  0   0.291   1.8221   2.2213   0.2513
 9LQ  H1   H  HCR6  0   0.280   3.6496   3.8408   0.5273
 9LQ  H2   H  HCR6  0   0.276   5.9975   3.0727   0.5243
 9LQ  H3   H  HCR6  0   0.271   4.1240  -2.1012  -0.1959
 9LQ  H19  H  HOH1  0   0.475  -3.3494   2.7414  -1.4256
 9LQ  H4   H  HCR6  0   0.274   6.4797  -2.6481  -0.1724
 9LQ  H5   H  HCR6  0   0.276   7.6186   1.2615   0.3639
 9LQ  H22  H  HCH2  0   0.256  -0.7099   1.6844  -1.0160
 9LQ  H23  H  HCH2  0   0.275   0.4435   0.8668  -2.0471
 9LQ  H20  H  HCH2  0   0.246  -1.8364   0.2565  -2.5821
 9LQ  H21  H  HCH2  0   0.215  -0.8869  -1.1533  -2.1230
 9LQ  H11  H  HCH2  0   0.248  -2.6808  -2.0283   0.6935
 9LQ  H10  H  HCH2  0   0.212  -1.1155  -2.1028  -0.0754
 9LQ  H8   H  HCH2  0   0.239  -2.1066  -0.2521   2.1274
 9LQ  H9   H  HCH2  0   0.237  -0.8190  -1.4408   2.1723
 9LQ  H7   H  HCH2  0   0.268   0.4197   0.5445   2.0433
 9LQ  H6   H  HCH2  0   0.257  -0.8163   1.3845   1.1519
 9LQ  H13  H  HCH2  0   0.255  -3.7389  -0.6314  -2.3051
 9LQ  H12  H  HCH2  0   0.231  -3.3866  -2.2015  -1.6110
 9LQ  H18  H  HOH1  0   0.475  -2.9238   2.8417   0.8701
 9LQ  H17  H  HCR6  0   0.243  -6.2352   1.3031   1.5332
 9LQ  H16  H  HCR6  0   0.248  -7.7998  -0.5616   1.8701
 9LQ  H15  H  HCR6  0   0.252  -7.4109  -2.7246   0.7250
 9LQ  H14  H  HCR6  0   0.243  -5.4458  -3.0001  -0.7447

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
 9LQ  C10  C9   single    1.526  0.020  1.526
 9LQ  C10  C11  single    1.523  0.020  1.523
 9LQ  C9   N1   single    1.459  0.020  1.459
 9LQ  C11  N2   single    1.465  0.020  1.465
 9LQ  O3   S    double    1.456  0.020  1.456
 9LQ  N1   S    single    1.622  0.020  1.622
 9LQ  N1   C20  single    1.459  0.020  1.459
 9LQ  N2   C12  single    1.458  0.020  1.458
 9LQ  N2   C19  single    1.455  0.020  1.455
 9LQ  O2   B    single    1.370  0.020  1.370
 9LQ  C12  C13  single    1.505  0.020  1.505
 9LQ  S    C    single    1.783  0.020  1.783
 9LQ  S    O    double    1.456  0.020  1.456
 9LQ  O1   B    single    1.368  0.020  1.368
 9LQ  B    C18  single    1.575  0.020  1.575
 9LQ  C20  C19  single    1.516  0.020  1.516
 9LQ  C1   C    aromatic  1.368  0.020  1.368
 9LQ  C1   C2   aromatic  1.409  0.020  1.409
 9LQ  C    C5   aromatic  1.423  0.020  1.423
 9LQ  C2   C3   aromatic  1.365  0.020  1.365
 9LQ  C5   C6   aromatic  1.413  0.020  1.413
 9LQ  C5   C4   aromatic  1.415  0.020  1.415
 9LQ  C3   C4   aromatic  1.412  0.020  1.412
 9LQ  C6   C7   aromatic  1.367  0.020  1.367
 9LQ  C4   C8   aromatic  1.414  0.020  1.414
 9LQ  C13  C18  aromatic  1.400  0.020  1.400
 9LQ  C13  C14  aromatic  1.389  0.020  1.389
 9LQ  C7   N    aromatic  1.350  0.020  1.350
 9LQ  C18  C17  aromatic  1.394  0.020  1.394
 9LQ  C8   N    aromatic  1.304  0.020  1.304
 9LQ  C14  C15  aromatic  1.390  0.020  1.390
 9LQ  C17  C16  aromatic  1.391  0.020  1.391
 9LQ  C15  C16  aromatic  1.387  0.020  1.387
 9LQ  C1   H    single    0.930  0.020  1.080
 9LQ  C2   H1   single    0.930  0.020  1.080
 9LQ  C3   H2   single    0.930  0.020  1.080
 9LQ  C6   H3   single    0.930  0.020  1.080
 9LQ  O2   H19  single    0.850  0.020  0.980
 9LQ  C7   H4   single    0.930  0.020  1.080
 9LQ  C8   H5   single    0.930  0.020  1.080
 9LQ  C20  H22  single    0.970  0.020  1.090
 9LQ  C20  H23  single    0.970  0.020  1.090
 9LQ  C19  H20  single    0.970  0.020  1.090
 9LQ  C19  H21  single    0.970  0.020  1.090
 9LQ  C11  H11  single    0.970  0.020  1.090
 9LQ  C11  H10  single    0.970  0.020  1.090
 9LQ  C10  H8   single    0.970  0.020  1.090
 9LQ  C10  H9   single    0.970  0.020  1.090
 9LQ  C9   H7   single    0.970  0.020  1.090
 9LQ  C9   H6   single    0.970  0.020  1.090
 9LQ  C12  H13  single    0.970  0.020  1.090
 9LQ  C12  H12  single    0.970  0.020  1.090
 9LQ  O1   H18  single    0.850  0.020  0.980
 9LQ  C17  H17  single    0.930  0.020  1.080
 9LQ  C16  H16  single    0.930  0.020  1.080
 9LQ  C15  H15  single    0.930  0.020  1.080
 9LQ  C14  H14  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
 9LQ  H    C1   C    120.37  3.000
 9LQ  H    C1   C2   118.74  3.000
 9LQ  C    C1   C2   120.90  3.000
 9LQ  H1   C2   C3   120.81  3.000
 9LQ  H1   C2   C1   119.27  3.000
 9LQ  C3   C2   C1   119.92  3.000
 9LQ  H2   C3   C4   119.12  3.000
 9LQ  H2   C3   C2   120.66  3.000
 9LQ  C4   C3   C2   120.21  3.000
 9LQ  C8   C4   C5   118.27  3.000
 9LQ  C8   C4   C3   121.02  3.000
 9LQ  C5   C4   C3   120.71  3.000
 9LQ  C    C5   C6   125.91  3.000
 9LQ  C6   C5   C4   116.69  3.000
 9LQ  C    C5   C4   117.40  3.000
 9LQ  H3   C6   C7   118.42  3.000
 9LQ  H3   C6   C5   122.30  3.000
 9LQ  C7   C6   C5   119.29  3.000
 9LQ  S    C    C5   119.27  3.000
 9LQ  C5   C    C1   120.86  3.000
 9LQ  S    C    C1   119.87  3.000
 9LQ  C8   N    C7   117.47  3.000
 9LQ  H19  O2   B    115.40  3.000
 9LQ  N1   S    O3   108.84  3.000
 9LQ  N1   S    O    108.94  3.000
 9LQ  O3   S    O    118.97  3.000
 9LQ  O    S    C    106.91  3.000
 9LQ  N1   S    C    105.67  3.000
 9LQ  O3   S    C    106.71  3.000
 9LQ  H4   C7   N    116.03  3.000
 9LQ  H4   C7   C6   119.75  3.000
 9LQ  N    C7   C6   124.21  3.000
 9LQ  H5   C8   N    117.36  3.000
 9LQ  H5   C8   C4   118.57  3.000
 9LQ  N    C8   C4   124.06  3.000
 9LQ  C9   N1   C20  117.24  3.000
 9LQ  C20  N1   S    121.30  3.000
 9LQ  C9   N1   S    120.50  3.000
 9LQ  H23  C20  H22  106.68  3.000
 9LQ  H23  C20  C19  108.86  3.000
 9LQ  H22  C20  C19  110.02  3.000
 9LQ  H23  C20  N1   110.12  3.000
 9LQ  H22  C20  N1   106.53  3.000
 9LQ  C19  C20  N1   114.34  3.000
 9LQ  H21  C19  H20  106.90  3.000
 9LQ  H21  C19  N2   111.34  3.000
 9LQ  H20  C19  N2   108.63  3.000
 9LQ  H21  C19  C20  109.23  3.000
 9LQ  H20  C19  C20  106.42  3.000
 9LQ  N2   C19  C20  113.97  3.000
 9LQ  C12  N2   C11  110.32  3.000
 9LQ  C12  N2   C19  110.95  3.000
 9LQ  C11  N2   C19  112.41  3.000
 9LQ  H10  C11  H11  105.61  3.000
 9LQ  H10  C11  C10  109.85  3.000
 9LQ  H11  C11  C10  106.60  3.000
 9LQ  H10  C11  N2   109.94  3.000
 9LQ  H11  C11  N2   108.65  3.000
 9LQ  C10  C11  N2   115.66  3.000
 9LQ  H9   C10  H8   106.83  3.000
 9LQ  H9   C10  C9   109.99  3.000
 9LQ  H8   C10  C9   107.90  3.000
 9LQ  H9   C10  C11  107.06  3.000
 9LQ  H8   C10  C11  109.52  3.000
 9LQ  C9   C10  C11  115.23  3.000
 9LQ  H6   C9   H7   105.99  3.000
 9LQ  H6   C9   C10  110.13  3.000
 9LQ  H7   C9   C10  110.64  3.000
 9LQ  H6   C9   N1   105.51  3.000
 9LQ  H7   C9   N1   109.94  3.000
 9LQ  C10  C9   N1   114.20  3.000
 9LQ  H12  C12  H13  106.09  3.000
 9LQ  H12  C12  C13  110.34  3.000
 9LQ  H13  C12  C13  109.18  3.000
 9LQ  H12  C12  N2   112.17  3.000
 9LQ  H13  C12  N2   108.52  3.000
 9LQ  C13  C12  N2   110.40  3.000
 9LQ  C14  C13  C18  120.29  3.000
 9LQ  C14  C13  C12  121.15  3.000
 9LQ  C18  C13  C12  118.55  3.000
 9LQ  C17  C18  B    120.57  3.000
 9LQ  C17  C18  C13  118.44  3.000
 9LQ  B    C18  C13  120.98  3.000
 9LQ  O1   B    C18  117.39  3.000
 9LQ  C18  B    O2   117.52  3.000
 9LQ  O1   B    O2   124.01  3.000
 9LQ  H18  O1   B    115.32  3.000
 9LQ  H17  C17  C16  118.84  3.000
 9LQ  H17  C17  C18  119.82  3.000
 9LQ  C16  C17  C18  121.34  3.000
 9LQ  H16  C16  C15  120.23  3.000
 9LQ  H16  C16  C17  120.13  3.000
 9LQ  C15  C16  C17  119.64  3.000
 9LQ  H15  C15  C14  119.98  3.000
 9LQ  H15  C15  C16  120.28  3.000
 9LQ  C14  C15  C16  119.73  3.000
 9LQ  H14  C14  C15  119.75  3.000
 9LQ  H14  C14  C13  119.70  3.000
 9LQ  C15  C14  C13  120.55  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
 9LQ  CONST_01  C6   C5   C    C1   180.00   0.0  0
 9LQ  CONST_02  C4   C5   C    C1     0.00   0.0  0
 9LQ  CONST_03  C4   C3   C2   C1     0.00   0.0  0
 9LQ  CONST_04  C5   C    C1   C2     0.00   0.0  0
 9LQ  CONST_05  C5   C4   C3   C2     0.00   0.0  0
 9LQ  CONST_06  C8   C4   C3   C2   180.00   0.0  0
 9LQ  CONST_07  C    C1   C2   C3     0.00   0.0  0
 9LQ  CONST_08  C    C5   C4   C3     0.00   0.0  0
 9LQ  CONST_09  C6   C5   C4   C3   180.00   0.0  0
 9LQ  CONST_10  N    C8   C4   C3   180.00   0.0  0
 9LQ  CONST_11  C7   C6   C5   C4     0.00   0.0  0
 9LQ  CONST_12  C7   N    C8   C4     0.00   0.0  0
 9LQ  CONST_13  N    C7   C6   C5     0.00   0.0  0
 9LQ  CONST_14  N    C8   C4   C5     0.00   0.0  0
 9LQ  CONST_15  C8   C4   C5   C6     0.00   0.0  0
 9LQ  CONST_16  C8   N    C7   C6     0.00   0.0  0
 9LQ  CONST_17  C7   C6   C5   C    180.00   0.0  0
 9LQ  CONST_18  C8   C4   C5   C    180.00   0.0  0
 9LQ  CONST_19  C16  C17  C18  C13    0.00   0.0  0
 9LQ  CONST_20  C16  C15  C14  C13    0.00   0.0  0
 9LQ  CONST_21  C15  C14  C13  C18    0.00   0.0  0
 9LQ  CONST_22  C15  C16  C17  C18    0.00   0.0  0
 9LQ  CONST_23  C14  C13  C18  C17    0.00   0.0  0
 9LQ  CONST_24  C14  C15  C16  C17    0.00   0.0  0
 9LQ  CONST_25  S    C    C1   C2   180.00   0.0  0
 9LQ  CONST_26  S    C    C5   C4   180.00   0.0  0
 9LQ  CONST_27  S    C    C5   C6     0.00   0.0  0
 9LQ  CONST_28  C17  C18  C13  C12  180.00   0.0  0
 9LQ  CONST_29  C15  C14  C13  C12  180.00   0.0  0
 9LQ  CONST_30  C14  C13  C18  B    180.00   0.0  0
 9LQ  CONST_31  C16  C17  C18  B    180.00   0.0  0
 9LQ  CONST_32  H2   C3   C2   C1   180.00   0.0  0
 9LQ  CONST_33  H    C1   C2   C3   180.00   0.0  0
 9LQ  CONST_34  H5   C8   C4   C3     0.00   0.0  0
 9LQ  CONST_35  H3   C6   C5   C4   180.00   0.0  0
 9LQ  CONST_36  H1   C2   C3   C4   180.00   0.0  0
 9LQ  CONST_37  H4   C7   C6   C5   180.00   0.0  0
 9LQ  CONST_38  H17  C17  C18  C13  180.00   0.0  0
 9LQ  CONST_39  H15  C15  C14  C13  180.00   0.0  0
 9LQ  CONST_40  H14  C14  C13  C18  180.00   0.0  0
 9LQ  CONST_41  H16  C16  C17  C18  180.00   0.0  0
 9LQ  Var_01    N1   S    C    C1    -0.90  30.0  1
 9LQ  Var_02    C18  C13  C12  N2    42.89  30.0  2
 9LQ  Var_03    C13  C18  B    O2    64.52  30.0  2

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
 9LQ  plan-1  C12  0.020
 9LQ  plan-1  C13  0.020
 9LQ  plan-1  C18  0.020
 9LQ  plan-1  B    0.020
 9LQ  plan-1  C17  0.020
 9LQ  plan-1  C16  0.020
 9LQ  plan-1  C15  0.020
 9LQ  plan-1  C14  0.020
 9LQ  plan-1  H17  0.020
 9LQ  plan-1  H16  0.020
 9LQ  plan-1  H15  0.020
 9LQ  plan-1  H14  0.020
 9LQ  plan-2  C1   0.020
 9LQ  plan-2  C2   0.020
 9LQ  plan-2  C3   0.020
 9LQ  plan-2  C4   0.020
 9LQ  plan-2  C5   0.020
 9LQ  plan-2  C6   0.020
 9LQ  plan-2  C    0.020
 9LQ  plan-2  N    0.020
 9LQ  plan-2  S    0.020
 9LQ  plan-2  C7   0.020
 9LQ  plan-2  C8   0.020
 9LQ  plan-2  H    0.020
 9LQ  plan-2  H1   0.020
 9LQ  plan-2  H2   0.020
 9LQ  plan-2  H3   0.020
 9LQ  plan-2  H4   0.020
 9LQ  plan-2  H5   0.020

