# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 19:16:00 2020
#   Inital geometry file: a 92 line input string
#   Ligand name: 5-(1,4-diazepan-1-ylsulfonyl)isoquinoline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=[S](=O)(N1CCCNCC1)c2cccc3cnccc23
#
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
 M77  M77  5-(1,4-diazepan-1-ylsulfonyl)isoquinoline  ligand  37  20  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_M77
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
 M77  O1    O  OS    0  -0.651  -0.6394   1.2947  -1.0377
 M77  S1    S  S     0   1.403  -0.5886   0.5252   0.1980
 M77  O2    O  OS    0  -0.654  -0.5388   1.2356   1.4681
 M77  N4    N  N     0  -0.588  -1.8341  -0.5115   0.2211
 M77  C22   C  CH2   0  -0.316  -2.5202  -0.8530   1.4659
 M77  C21   C  CH2   0  -0.296  -3.7378   0.0278   1.7238
 M77  N17   N  NH1   0  -0.591  -4.7007   0.1283   0.6497
 M77  C16   C  CH2   0  -0.294  -4.2536   0.8163  -0.5471
 M77  C20   C  CH2   0  -0.451  -3.5027  -0.0042  -1.5981
 M77  C15   C  CH2   0  -0.310  -2.4404  -0.9485  -1.0350
 M77  C5    C  CR6   0  -0.229   0.8781  -0.4848   0.1071
 M77  C6    C  CR16  0  -0.231   0.7698  -1.8489   0.1316
 M77  C7    C  CR16  0  -0.249   1.9138  -2.6674   0.0553
 M77  C8    C  CR16  0  -0.284   3.1512  -2.1005  -0.0426
 M77  C9    C  CR66  0  -0.012   3.2887  -0.6957  -0.0619
 M77  C10   C  CR66  0   0.261   2.1515   0.1438   0.0143
 M77  C11   C  CR16  0  -0.400   2.3904   1.5370  -0.0015
 M77  C14   C  CR16  0  -0.078   4.5640  -0.0906  -0.1554
 M77  N13   N  N     0  -0.402   4.7618   1.1978  -0.1716
 M77  C12   C  CR16  0  -0.072   3.6752   1.9950  -0.0927
 M77  H221  H  HCH2  0   0.254  -2.8211  -1.8998   1.3795
 M77  H222  H  HCH2  0   0.266  -1.8280  -0.7992   2.3060
 M77  H211  H  HCH2  0   0.239  -4.2413  -0.3538   2.6163
 M77  H212  H  HCH2  0   0.226  -3.3970   1.0374   1.9674
 M77  H17   H  HNH1  0   0.344  -5.1156  -0.7696   0.4341
 M77  H161  H  HCH2  0   0.232  -5.1181   1.2689  -1.0422
 M77  H162  H  HCH2  0   0.218  -3.6281   1.6541  -0.2264
 M77  H201  H  HCH2  0   0.234  -4.2098  -0.6106  -2.1701
 M77  H202  H  HCH2  0   0.236  -3.0505   0.6916  -2.3075
 M77  H151  H  HCH2  0   0.269  -1.6646  -1.1325  -1.7794
 M77  H152  H  HCH2  0   0.261  -2.8783  -1.9237  -0.8189
 M77  H6    H  HCR6  0   0.291  -0.2005  -2.3202   0.2109
 M77  H7    H  HCR6  0   0.280   1.7965  -3.7417   0.0736
 M77  H8    H  HCR6  0   0.276   4.0383  -2.7181  -0.1040
 M77  H11   H  HCR6  0   0.270   1.5912   2.2598   0.0567
 M77  H14   H  HCR6  0   0.276   5.4393  -0.7315  -0.2173
 M77  H12   H  HCR6  0   0.275   3.8661   3.0612  -0.1047

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
 M77  O1   S1    double    1.457  0.020  1.457
 M77  S1   O2    double    1.456  0.020  1.456
 M77  S1   N4    single    1.621  0.020  1.621
 M77  S1   C5    single    1.783  0.020  1.783
 M77  N4   C22   single    1.462  0.020  1.462
 M77  N4   C15   single    1.462  0.020  1.462
 M77  C22  C21   single    1.525  0.020  1.525
 M77  C22  H221  single    0.970  0.020  1.090
 M77  C22  H222  single    0.970  0.020  1.090
 M77  C21  N17   single    1.446  0.020  1.446
 M77  C21  H211  single    0.970  0.020  1.090
 M77  C21  H212  single    0.970  0.020  1.090
 M77  N17  C16   single    1.451  0.020  1.451
 M77  N17  H17   single    0.890  0.020  1.040
 M77  C16  C20   single    1.530  0.020  1.530
 M77  C16  H161  single    0.970  0.020  1.090
 M77  C16  H162  single    0.970  0.020  1.090
 M77  C20  C15   single    1.529  0.020  1.529
 M77  C20  H201  single    0.970  0.020  1.090
 M77  C20  H202  single    0.970  0.020  1.090
 M77  C15  H151  single    0.970  0.020  1.090
 M77  C15  H152  single    0.970  0.020  1.090
 M77  C5   C6    aromatic  1.369  0.020  1.369
 M77  C5   C10   aromatic  1.423  0.020  1.423
 M77  C6   C7    aromatic  1.409  0.020  1.409
 M77  C6   H6    single    0.930  0.020  1.080
 M77  C7   C8    aromatic  1.365  0.020  1.365
 M77  C7   H7    single    0.930  0.020  1.080
 M77  C8   C9    aromatic  1.412  0.020  1.412
 M77  C8   H8    single    0.930  0.020  1.080
 M77  C9   C10   aromatic  1.416  0.020  1.416
 M77  C9   C14   aromatic  1.415  0.020  1.415
 M77  C10  C11   aromatic  1.414  0.020  1.414
 M77  C11  C12   aromatic  1.367  0.020  1.367
 M77  C11  H11   single    0.930  0.020  1.080
 M77  C14  N13   aromatic  1.304  0.020  1.304
 M77  C14  H14   single    0.930  0.020  1.080
 M77  N13  C12   aromatic  1.350  0.020  1.350
 M77  C12  H12   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
 M77  C5    S1   N4    105.69  3.000
 M77  C5    S1   O2    107.02  3.000
 M77  N4    S1   O2    109.02  3.000
 M77  C5    S1   O1    106.54  3.000
 M77  N4    S1   O1    108.86  3.000
 M77  O2    S1   O1    118.91  3.000
 M77  C15   N4   C22   117.86  3.000
 M77  C15   N4   S1    119.85  3.000
 M77  C22   N4   S1    121.49  3.000
 M77  H222  C22  H221  106.45  3.000
 M77  H222  C22  C21   110.38  3.000
 M77  H221  C22  C21   110.30  3.000
 M77  H222  C22  N4    110.29  3.000
 M77  H221  C22  N4    106.61  3.000
 M77  C21   C22  N4    112.57  3.000
 M77  H212  C21  H211  106.50  3.000
 M77  H212  C21  N17   108.00  3.000
 M77  H211  C21  N17   108.90  3.000
 M77  H212  C21  C22   108.80  3.000
 M77  H211  C21  C22   107.71  3.000
 M77  N17   C21  C22   116.50  3.000
 M77  H17   N17  C16   111.79  3.000
 M77  H17   N17  C21   111.69  3.000
 M77  C16   N17  C21   116.13  3.000
 M77  H162  C16  H161  105.53  3.000
 M77  H162  C16  C20   109.36  3.000
 M77  H161  C16  C20   107.38  3.000
 M77  H162  C16  N17   107.31  3.000
 M77  H161  C16  N17   109.02  3.000
 M77  C20   C16  N17   117.61  3.000
 M77  H202  C20  H201  106.35  3.000
 M77  H202  C20  C15   110.19  3.000
 M77  H201  C20  C15   107.43  3.000
 M77  H202  C20  C16   107.92  3.000
 M77  H201  C20  C16   109.84  3.000
 M77  C15   C20  C16   114.78  3.000
 M77  H152  C15  H151  105.66  3.000
 M77  H152  C15  C20   110.26  3.000
 M77  H151  C15  C20   110.31  3.000
 M77  H152  C15  N4    105.28  3.000
 M77  H151  C15  N4    109.99  3.000
 M77  C20   C15  N4    114.84  3.000
 M77  C10   C5   C6    120.82  3.000
 M77  C10   C5   S1    119.28  3.000
 M77  C6    C5   S1    119.90  3.000
 M77  H6    C6   C7    118.64  3.000
 M77  H6    C6   C5    120.44  3.000
 M77  C7    C6   C5    120.92  3.000
 M77  H7    C7   C8    120.84  3.000
 M77  H7    C7   C6    119.24  3.000
 M77  C8    C7   C6    119.93  3.000
 M77  H8    C8   C9    119.15  3.000
 M77  H8    C8   C7    120.67  3.000
 M77  C9    C8   C7    120.18  3.000
 M77  C14   C9   C10   118.30  3.000
 M77  C14   C9   C8    120.96  3.000
 M77  C10   C9   C8    120.74  3.000
 M77  C11   C10  C9    116.62  3.000
 M77  C11   C10  C5    125.97  3.000
 M77  C9    C10  C5    117.41  3.000
 M77  H11   C11  C12   118.38  3.000
 M77  H11   C11  C10   122.30  3.000
 M77  C12   C11  C10   119.32  3.000
 M77  H14   C14  N13   117.40  3.000
 M77  H14   C14  C9    118.53  3.000
 M77  N13   C14  C9    124.08  3.000
 M77  C12   N13  C14   117.44  3.000
 M77  H12   C12  N13   116.03  3.000
 M77  H12   C12  C11   119.74  3.000
 M77  N13   C12  C11   124.23  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
 M77  CONST_01  C8   C7   C6   C5     0.00   0.0  0
 M77  CONST_02  C8   C9   C10  C5     0.00   0.0  0
 M77  CONST_03  C14  C9   C10  C5   180.00   0.0  0
 M77  CONST_04  C12  C11  C10  C5   180.00   0.0  0
 M77  CONST_05  C9   C10  C5   C6     0.00   0.0  0
 M77  CONST_06  C11  C10  C5   C6   180.00   0.0  0
 M77  CONST_07  C9   C8   C7   C6     0.00   0.0  0
 M77  CONST_08  C10  C5   C6   C7     0.00   0.0  0
 M77  CONST_09  C10  C9   C8   C7     0.00   0.0  0
 M77  CONST_10  C14  C9   C8   C7   180.00   0.0  0
 M77  CONST_11  C11  C10  C9   C8   180.00   0.0  0
 M77  CONST_12  N13  C14  C9   C8   180.00   0.0  0
 M77  CONST_13  C12  C11  C10  C9     0.00   0.0  0
 M77  CONST_14  C12  N13  C14  C9     0.00   0.0  0
 M77  CONST_15  N13  C14  C9   C10    0.00   0.0  0
 M77  CONST_16  N13  C12  C11  C10    0.00   0.0  0
 M77  CONST_17  C14  C9   C10  C11    0.00   0.0  0
 M77  CONST_18  C14  N13  C12  C11    0.00   0.0  0
 M77  CONST_19  C7   C6   C5   S1   180.00   0.0  0
 M77  CONST_20  C9   C10  C5   S1   180.00   0.0  0
 M77  CONST_21  C11  C10  C5   S1     0.00   0.0  0
 M77  CONST_22  H7   C7   C6   C5   180.00   0.0  0
 M77  CONST_23  H11  C11  C10  C5     0.00   0.0  0
 M77  CONST_24  H8   C8   C7   C6   180.00   0.0  0
 M77  CONST_25  H6   C6   C7   C8   180.00   0.0  0
 M77  CONST_26  H14  C14  C9   C8     0.00   0.0  0
 M77  CONST_27  H12  C12  C11  C10  180.00   0.0  0
 M77  Var_01    C6   C5   S1   N4    -2.84  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
 M77  plan-1  S1   0.020
 M77  plan-1  C5   0.020
 M77  plan-1  C6   0.020
 M77  plan-1  C7   0.020
 M77  plan-1  C8   0.020
 M77  plan-1  C9   0.020
 M77  plan-1  C10  0.020
 M77  plan-1  C11  0.020
 M77  plan-1  C14  0.020
 M77  plan-1  N13  0.020
 M77  plan-1  C12  0.020
 M77  plan-1  H6   0.020
 M77  plan-1  H7   0.020
 M77  plan-1  H8   0.020
 M77  plan-1  H11  0.020
 M77  plan-1  H14  0.020
 M77  plan-1  H12  0.020

