# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 13:31:01 2020
#   Inital geometry file: a 124 line input string
#   Ligand name: N-[2-({2-[(4-chlorobenzyl)oxy]ethyl}amino)ethyl]isoquinoline-5-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc(COCCNCCN[S](=O)(=O)c2cccc3cnccc23)cc1
#
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
 I5S  I5S  N-[2-({2-[(4-chlorobenzyl)oxy]ethyl}amino)ethyl]isoquinoline-5-sulfonamide  ligand  50  28  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_I5S
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
 I5S  CL1   CL  CL    0  -0.132   7.3481  -2.9789   0.3782
 I5S  C2    C   CR6   0  -0.054   6.5151  -1.4642   0.5232
 I5S  C3    C   CR16  0  -0.195   7.2424  -0.2874   0.5728
 I5S  C4    C   CR16  0  -0.312   6.5639   0.9193   0.6833
 I5S  C5    C   CR6   0   0.078   5.1770   0.9610   0.7541
 I5S  C6    C   CH2   0  -0.183   4.4521   2.2673   0.9078
 I5S  O7    O   O2    0  -0.489   3.4103   2.3274  -0.0321
 I5S  C8    C   CH2   0  -0.155   2.5432   3.4231   0.1573
 I5S  C9    C   CH2   0  -0.301   1.3763   3.2846  -0.7933
 I5S  N10   N   NH1   0  -0.604   0.5961   2.0992  -0.4964
 I5S  C13   C   CH2   0  -0.264  -0.5364   1.9345  -1.3811
 I5S  C14   C   CH2   0  -0.302  -1.3513   0.7256  -0.9496
 I5S  N15   N   NC1   0  -0.731  -2.5122   0.5828  -1.8237
 I5S  S16   S   S     0   1.370  -3.2881  -0.8626  -1.8899
 I5S  O17   O   OS    0  -0.644  -2.3133  -1.8568  -2.3029
 I5S  O18   O   OS    0  -0.653  -4.4817  -0.6568  -2.6933
 I5S  C19   C   CR6   0  -0.261  -3.7656  -1.2503  -0.2201
 I5S  C20   C   CR16  0  -0.235  -3.1483  -2.3106   0.3909
 I5S  C21   C   CR16  0  -0.251  -3.4414  -2.6464   1.7257
 I5S  C22   C   CR16  0  -0.281  -4.3395  -1.8998   2.4322
 I5S  C23   C   CR66  0  -0.017  -4.9832  -0.7995   1.8262
 I5S  C24   C   CR16  0  -0.074  -5.9074  -0.0126   2.5520
 I5S  N25   N   N     0  -0.401  -6.5350   1.0185   2.0594
 I5S  C26   C   CR16  0  -0.065  -6.2864   1.3390   0.7728
 I5S  C27   C   CR16  0  -0.408  -5.4202   0.6576  -0.0372
 I5S  C28   C   CR66  0   0.293  -4.7175  -0.4552   0.4783
 I5S  C29   C   CR16  0  -0.294   4.4696  -0.2383   0.7002
 I5S  C30   C   CR16  0  -0.197   5.1289  -1.4514   0.5847
 I5S  H3    H   HCR6  0   0.279   8.3223  -0.3029   0.5186
 I5S  H4    H   HCR6  0   0.265   7.1344   1.8396   0.7117
 I5S  H6C1  H   HCH2  0   0.221   4.0508   2.3470   1.9287
 I5S  H6C2  H   HCH2  0   0.223   5.1541   3.1027   0.7814
 I5S  H8C1  H   HCH2  0   0.203   2.1766   3.4496   1.1927
 I5S  H8C2  H   HCH2  0   0.210   3.0607   4.3729  -0.0311
 I5S  H9C1  H   HCH2  0   0.233   0.7390   4.1648  -0.6715
 I5S  H9C2  H   HCH2  0   0.203   1.7444   3.3101  -1.8311
 I5S  H10   H   HNH1  0   0.344   1.1970   1.2875  -0.5779
 I5S  H131  H   HCH2  0   0.230  -1.1597   2.8316  -1.3147
 I5S  H132  H   HCH2  0   0.210  -0.2552   1.8226  -2.4384
 I5S  H141  H   HCH2  0   0.261  -0.7400  -0.1740  -1.0344
 I5S  H142  H   HCH2  0   0.245  -1.6449   0.8324   0.0991
 I5S  H15   H   HNC1  0   0.415  -3.1532   1.3681  -1.7903
 I5S  H20   H   HCR6  0   0.298  -2.4237  -2.9046  -0.1483
 I5S  H21   H   HCR6  0   0.282  -2.9437  -3.4911   2.1805
 I5S  H22   H   HCR6  0   0.279  -4.5674  -2.1393   3.4634
 I5S  H24   H   HCR6  0   0.278  -6.1125  -0.2748   3.5859
 I5S  H26   H   HCR6  0   0.277  -6.8258   2.1933   0.3824
 I5S  H27   H   HCR6  0   0.269  -5.3228   0.9793  -1.0624
 I5S  H29   H   HCR6  0   0.261   3.3883  -0.2360   0.7514
 I5S  H30   H   HCR6  0   0.279   4.5674  -2.3749   0.5445

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
 I5S  CL1  C2    single    1.735  0.020  1.735
 I5S  C2   C3    aromatic  1.384  0.020  1.384
 I5S  C2   C30   aromatic  1.388  0.020  1.388
 I5S  C3   C4    aromatic  1.389  0.020  1.389
 I5S  C3   H3    single    0.930  0.020  1.080
 I5S  C4   C5    aromatic  1.389  0.020  1.389
 I5S  C4   H4    single    0.930  0.020  1.080
 I5S  C5   C6    single    1.502  0.020  1.502
 I5S  C5   C29   aromatic  1.393  0.020  1.393
 I5S  C6   O7    single    1.404  0.020  1.404
 I5S  C6   H6C1  single    0.970  0.020  1.090
 I5S  C6   H6C2  single    0.970  0.020  1.090
 I5S  O7   C8    single    1.410  0.020  1.410
 I5S  C8   C9    single    1.511  0.020  1.511
 I5S  C8   H8C1  single    0.970  0.020  1.090
 I5S  C8   H8C2  single    0.970  0.020  1.090
 I5S  C9   N10   single    1.450  0.020  1.450
 I5S  C9   H9C1  single    0.970  0.020  1.090
 I5S  C9   H9C2  single    0.970  0.020  1.090
 I5S  N10  C13   single    1.447  0.020  1.447
 I5S  N10  H10   single    0.890  0.020  1.040
 I5S  C13  C14   single    1.520  0.020  1.520
 I5S  C13  H131  single    0.970  0.020  1.090
 I5S  C13  H132  single    0.970  0.020  1.090
 I5S  C14  N15   single    1.460  0.020  1.460
 I5S  C14  H141  single    0.970  0.020  1.090
 I5S  C14  H142  single    0.970  0.020  1.090
 I5S  N15  S16   single    1.642  0.020  1.642
 I5S  N15  H15   single    0.890  0.020  1.040
 I5S  S16  O17   double    1.452  0.020  1.452
 I5S  S16  O18   double    1.453  0.020  1.453
 I5S  S16  C19   single    1.779  0.020  1.779
 I5S  C19  C20   aromatic  1.371  0.020  1.371
 I5S  C19  C28   aromatic  1.423  0.020  1.423
 I5S  C20  C21   aromatic  1.407  0.020  1.407
 I5S  C20  H20   single    0.930  0.020  1.080
 I5S  C21  C22   aromatic  1.365  0.020  1.365
 I5S  C21  H21   single    0.930  0.020  1.080
 I5S  C22  C23   aromatic  1.411  0.020  1.411
 I5S  C22  H22   single    0.930  0.020  1.080
 I5S  C23  C24   aromatic  1.414  0.020  1.414
 I5S  C23  C28   aromatic  1.416  0.020  1.416
 I5S  C24  N25   aromatic  1.304  0.020  1.304
 I5S  C24  H24   single    0.930  0.020  1.080
 I5S  N25  C26   aromatic  1.349  0.020  1.349
 I5S  C26  C27   aromatic  1.368  0.020  1.368
 I5S  C26  H26   single    0.930  0.020  1.080
 I5S  C27  C28   aromatic  1.413  0.020  1.413
 I5S  C27  H27   single    0.930  0.020  1.080
 I5S  C29  C30   aromatic  1.385  0.020  1.385
 I5S  C29  H29   single    0.930  0.020  1.080
 I5S  C30  H30   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
 I5S  C30   C2   C3    121.03  3.000
 I5S  C30   C2   CL1   119.44  3.000
 I5S  C3    C2   CL1   119.54  3.000
 I5S  H3    C3   C4    120.29  3.000
 I5S  H3    C3   C2    120.71  3.000
 I5S  C4    C3   C2    119.00  3.000
 I5S  H4    C4   C5    119.93  3.000
 I5S  H4    C4   C3    118.88  3.000
 I5S  C5    C4   C3    121.19  3.000
 I5S  C29   C5   C6    120.50  3.000
 I5S  C29   C5   C4    118.62  3.000
 I5S  C6    C5   C4    120.87  3.000
 I5S  H6C2  C6   H6C1  106.55  3.000
 I5S  H6C2  C6   O7    111.38  3.000
 I5S  H6C1  C6   O7    110.33  3.000
 I5S  H6C2  C6   C5    109.95  3.000
 I5S  H6C1  C6   C5    109.52  3.000
 I5S  O7    C6   C5    109.07  3.000
 I5S  C8    O7   C6    113.55  3.000
 I5S  H8C2  C8   H8C1  107.34  3.000
 I5S  H8C2  C8   C9    109.58  3.000
 I5S  H8C1  C8   C9    109.72  3.000
 I5S  H8C2  C8   O7    111.06  3.000
 I5S  H8C1  C8   O7    110.52  3.000
 I5S  C9    C8   O7    108.61  3.000
 I5S  H9C2  C9   H9C1  106.33  3.000
 I5S  H9C2  C9   N10   113.06  3.000
 I5S  H9C1  C9   N10   108.76  3.000
 I5S  H9C2  C9   C8    109.42  3.000
 I5S  H9C1  C9   C8    107.83  3.000
 I5S  N10   C9   C8    111.19  3.000
 I5S  H10   N10  C13   108.90  3.000
 I5S  H10   N10  C9    108.63  3.000
 I5S  C13   N10  C9    112.90  3.000
 I5S  H132  C13  H131  106.70  3.000
 I5S  H132  C13  C14   109.21  3.000
 I5S  H131  C13  C14   109.23  3.000
 I5S  H132  C13  N10   113.54  3.000
 I5S  H131  C13  N10   108.38  3.000
 I5S  C14   C13  N10   109.67  3.000
 I5S  H142  C14  H141  107.77  3.000
 I5S  H142  C14  N15   111.71  3.000
 I5S  H141  C14  N15   108.56  3.000
 I5S  H142  C14  C13   109.76  3.000
 I5S  H141  C14  C13   109.47  3.000
 I5S  N15   C14  C13   109.51  3.000
 I5S  H15   N15  S16   112.60  3.000
 I5S  H15   N15  C14   114.02  3.000
 I5S  S16   N15  C14   119.08  3.000
 I5S  C19   S16  O18   109.22  3.000
 I5S  C19   S16  O17   107.33  3.000
 I5S  O18   S16  O17   119.40  3.000
 I5S  C19   S16  N15   106.31  3.000
 I5S  O18   S16  N15   106.60  3.000
 I5S  O17   S16  N15   107.27  3.000
 I5S  C28   C19  C20   120.97  3.000
 I5S  C28   C19  S16   121.21  3.000
 I5S  C20   C19  S16   117.77  3.000
 I5S  H20   C20  C21   118.79  3.000
 I5S  H20   C20  C19   120.30  3.000
 I5S  C21   C20  C19   120.91  3.000
 I5S  H21   C21  C22   120.84  3.000
 I5S  H21   C21  C20   119.32  3.000
 I5S  C22   C21  C20   119.83  3.000
 I5S  H22   C22  C23   119.03  3.000
 I5S  H22   C22  C21   120.69  3.000
 I5S  C23   C22  C21   120.28  3.000
 I5S  C28   C23  C24   118.40  3.000
 I5S  C28   C23  C22   120.84  3.000
 I5S  C24   C23  C22   120.76  3.000
 I5S  H24   C24  N25   117.37  3.000
 I5S  H24   C24  C23   118.52  3.000
 I5S  N25   C24  C23   124.11  3.000
 I5S  C26   N25  C24   117.36  3.000
 I5S  H26   C26  C27   119.66  3.000
 I5S  H26   C26  N25   116.06  3.000
 I5S  C27   C26  N25   124.28  3.000
 I5S  H27   C27  C28   122.44  3.000
 I5S  H27   C27  C26   118.13  3.000
 I5S  C28   C27  C26   119.41  3.000
 I5S  C27   C28  C23   116.44  3.000
 I5S  C27   C28  C19   126.39  3.000
 I5S  C23   C28  C19   117.17  3.000
 I5S  H29   C29  C30   118.76  3.000
 I5S  H29   C29  C5    120.23  3.000
 I5S  C30   C29  C5    121.01  3.000
 I5S  H30   C30  C29   120.24  3.000
 I5S  H30   C30  C2    120.60  3.000
 I5S  C29   C30  C2    119.15  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
 I5S  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 I5S  CONST_02  C5   C29  C30  C2      0.00   0.0  0
 I5S  CONST_03  C29  C30  C2   C3      0.00   0.0  0
 I5S  CONST_04  C29  C5   C4   C3      0.00   0.0  0
 I5S  CONST_05  C30  C2   C3   C4      0.00   0.0  0
 I5S  CONST_06  C30  C29  C5   C4      0.00   0.0  0
 I5S  CONST_07  C22  C21  C20  C19     0.00   0.0  0
 I5S  CONST_08  C22  C23  C28  C19     0.00   0.0  0
 I5S  CONST_09  C24  C23  C28  C19   180.00   0.0  0
 I5S  CONST_10  C26  C27  C28  C19   180.00   0.0  0
 I5S  CONST_11  C23  C28  C19  C20     0.00   0.0  0
 I5S  CONST_12  C27  C28  C19  C20   180.00   0.0  0
 I5S  CONST_13  C23  C22  C21  C20     0.00   0.0  0
 I5S  CONST_14  C28  C19  C20  C21     0.00   0.0  0
 I5S  CONST_15  C24  C23  C22  C21   180.00   0.0  0
 I5S  CONST_16  C28  C23  C22  C21     0.00   0.0  0
 I5S  CONST_17  N25  C24  C23  C22   180.00   0.0  0
 I5S  CONST_18  C27  C28  C23  C22   180.00   0.0  0
 I5S  CONST_19  C26  N25  C24  C23     0.00   0.0  0
 I5S  CONST_20  C26  C27  C28  C23     0.00   0.0  0
 I5S  CONST_21  C27  C28  C23  C24     0.00   0.0  0
 I5S  CONST_22  C27  C26  N25  C24     0.00   0.0  0
 I5S  CONST_23  C28  C23  C24  N25     0.00   0.0  0
 I5S  CONST_24  C28  C27  C26  N25     0.00   0.0  0
 I5S  CONST_25  C4   C3   C2   CL1   180.00   0.0  0
 I5S  CONST_26  C29  C30  C2   CL1   180.00   0.0  0
 I5S  CONST_27  C6   C5   C4   C3    180.00   0.0  0
 I5S  CONST_28  C30  C29  C5   C6    180.00   0.0  0
 I5S  CONST_29  C21  C20  C19  S16   180.00   0.0  0
 I5S  CONST_30  C23  C28  C19  S16   180.00   0.0  0
 I5S  CONST_31  C27  C28  C19  S16     0.00   0.0  0
 I5S  CONST_32  H4   C4   C3   C2    180.00   0.0  0
 I5S  CONST_33  H29  C29  C30  C2    180.00   0.0  0
 I5S  CONST_34  H30  C30  C2   C3    180.00   0.0  0
 I5S  CONST_35  H3   C3   C4   C5    180.00   0.0  0
 I5S  CONST_36  H21  C21  C20  C19   180.00   0.0  0
 I5S  CONST_37  H27  C27  C28  C19     0.00   0.0  0
 I5S  CONST_38  H22  C22  C21  C20   180.00   0.0  0
 I5S  CONST_39  H20  C20  C21  C22   180.00   0.0  0
 I5S  CONST_40  H24  C24  C23  C22     0.00   0.0  0
 I5S  CONST_41  H26  C26  N25  C24   180.00   0.0  0
 I5S  Var_01    O7   C6   C5   C4    131.74  30.0  2
 I5S  Var_02    C20  C19  S16  N15  -112.09  30.0  2
 I5S  Var_03    C19  S16  N15  C14    56.46  30.0  3
 I5S  Var_04    C9   C8   O7   C6   -172.94  30.0  3
 I5S  Var_05    N10  C9   C8   O7     63.65  30.0  3
 I5S  Var_06    C13  N10  C9   C8    179.68  30.0  3
 I5S  Var_07    C14  C13  N10  C9   -176.33  30.0  3
 I5S  Var_08    N15  C14  C13  N10   178.55  30.0  3
 I5S  Var_09    S16  N15  C14  C13   161.13  30.0  3

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
 I5S  plan-1  CL1  0.020
 I5S  plan-1  C2   0.020
 I5S  plan-1  C3   0.020
 I5S  plan-1  C4   0.020
 I5S  plan-1  C5   0.020
 I5S  plan-1  C6   0.020
 I5S  plan-1  C29  0.020
 I5S  plan-1  C30  0.020
 I5S  plan-1  H3   0.020
 I5S  plan-1  H4   0.020
 I5S  plan-1  H29  0.020
 I5S  plan-1  H30  0.020
 I5S  plan-2  S16  0.020
 I5S  plan-2  C19  0.020
 I5S  plan-2  C20  0.020
 I5S  plan-2  C21  0.020
 I5S  plan-2  C22  0.020
 I5S  plan-2  C23  0.020
 I5S  plan-2  C24  0.020
 I5S  plan-2  N25  0.020
 I5S  plan-2  C26  0.020
 I5S  plan-2  C27  0.020
 I5S  plan-2  C28  0.020
 I5S  plan-2  H20  0.020
 I5S  plan-2  H21  0.020
 I5S  plan-2  H22  0.020
 I5S  plan-2  H24  0.020
 I5S  plan-2  H26  0.020
 I5S  plan-2  H27  0.020

