# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 13:23:17 2020
#   Inital geometry file: a 110 line input string
#   Ligand name: ~{N}-[2-[(phenylmethyl)amino]ethyl]isoquinoline-5-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=[S](=O)(NCCNCc1ccccc1)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
 B4Z  B4Z  ~{N}-[2-[(phenylmethyl)amino]ethyl]isoquinoline-5-sulfonamide  ligand  43  24  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_B4Z
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
 B4Z  O3   O  OS    0  -0.644  -1.6107  -3.0228   0.8120
 B4Z  S    S  S     0   1.372  -2.0757  -2.0798  -0.1898
 B4Z  O    O  OS    0  -0.653  -3.0569  -2.5098  -1.1720
 B4Z  C    C  CR6   0  -0.262  -2.6956  -0.6536   0.6745
 B4Z  C5   C  CR66  0   0.295  -3.2143   0.4681  -0.0312
 B4Z  C6   C  CR16  0  -0.407  -3.3541   0.5851  -1.4328
 B4Z  C7   C  CR16  0  -0.065  -3.8441   1.7462  -1.9639
 B4Z  N    N  N     0  -0.401  -4.2234   2.8149  -1.2331
 B4Z  C8   C  CR16  0  -0.074  -4.1173   2.7233   0.0631
 B4Z  C4   C  CR66  0  -0.017  -3.6210   1.5848   0.7393
 B4Z  C3   C  CR16  0  -0.280  -3.5322   1.5630   2.1478
 B4Z  C2   C  CR16  0  -0.251  -3.0411   0.4630   2.7895
 B4Z  C1   C  CR16  0  -0.234  -2.6106  -0.6492   2.0425
 B4Z  N1   N  NC1   0  -0.733  -0.7602  -1.5732  -1.0324
 B4Z  C9   C  CH2   0  -0.300   0.3391  -0.9365  -0.3136
 B4Z  C10  C  CH2   0  -0.268   1.5662  -0.8931  -1.2103
 B4Z  N2   N  NH1   0  -0.600   2.6534  -0.2440  -0.5109
 B4Z  C11  C  CH2   0  -0.310   3.9040  -0.2779  -1.2417
 B4Z  C12  C  CR6   0   0.082   5.0403   0.2914  -0.4322
 B4Z  C17  C  CR16  0  -0.313   6.0042   1.0946  -1.0342
 B4Z  C16  C  CR16  0  -0.241   7.0767   1.5912  -0.3032
 B4Z  C15  C  CR16  0  -0.271   7.1949   1.2940   1.0473
 B4Z  C14  C  CR16  0  -0.241   6.2341   0.4972   1.6590
 B4Z  C13  C  CR16  0  -0.291   5.1658   0.0009   0.9256
 B4Z  H3   H  HCR6  0   0.268  -3.1119  -0.2217  -2.1072
 B4Z  H4   H  HCR6  0   0.277  -3.9497   1.8424  -3.0375
 B4Z  H5   H  HCR6  0   0.278  -4.4307   3.5811   0.6511
 B4Z  H2   H  HCR6  0   0.279  -3.8584   2.4305   2.7079
 B4Z  H1   H  HCR6  0   0.282  -2.9690   0.4360   3.8676
 B4Z  H    H  HCR6  0   0.298  -2.2083  -1.5047   2.5666
 B4Z  H6   H  HNC1  0   0.415  -1.0078  -1.1137  -1.9022
 B4Z  H8   H  HCH2  0   0.242   0.0719   0.0763   0.0091
 B4Z  H7   H  HCH2  0   0.265   0.5676  -1.5203   0.5770
 B4Z  H9   H  HCH2  0   0.239   1.8661  -1.9157  -1.4523
 B4Z  H10  H  HCH2  0   0.207   1.3101  -0.4049  -2.1639
 B4Z  H11  H  HNH1  0   0.348   2.4075   0.7213  -0.3246
 B4Z  H12  H  HCH2  0   0.243   4.1252  -1.3249  -1.4748
 B4Z  H13  H  HCH2  0   0.217   3.8535   0.2414  -2.2105
 B4Z  H19  H  HCR6  0   0.248   5.9146   1.3389  -2.0865
 B4Z  H18  H  HCR6  0   0.253   7.8162   2.2146  -0.7894
 B4Z  H17  H  HCR6  0   0.253   8.0264   1.6834   1.6206
 B4Z  H16  H  HCR6  0   0.252   6.3178   0.2611   2.7123
 B4Z  H15  H  HCR6  0   0.245   4.4171  -0.6126   1.4103

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
 B4Z  N    C8   aromatic  1.304  0.020  1.304
 B4Z  N    C7   aromatic  1.349  0.020  1.349
 B4Z  C8   C4   aromatic  1.414  0.020  1.414
 B4Z  C7   C6   aromatic  1.368  0.020  1.368
 B4Z  C4   C3   aromatic  1.411  0.020  1.411
 B4Z  C4   C5   aromatic  1.416  0.020  1.416
 B4Z  C3   C2   aromatic  1.365  0.020  1.365
 B4Z  C6   C5   aromatic  1.413  0.020  1.413
 B4Z  C5   C    aromatic  1.423  0.020  1.423
 B4Z  C2   C1   aromatic  1.407  0.020  1.407
 B4Z  C10  C9   single    1.520  0.020  1.520
 B4Z  C10  N2   single    1.447  0.020  1.447
 B4Z  C    C1   aromatic  1.371  0.020  1.371
 B4Z  C    S    single    1.779  0.020  1.779
 B4Z  C9   N1   single    1.460  0.020  1.460
 B4Z  O3   S    double    1.452  0.020  1.452
 B4Z  S    N1   single    1.642  0.020  1.642
 B4Z  S    O    double    1.453  0.020  1.453
 B4Z  N2   C11  single    1.449  0.020  1.449
 B4Z  C11  C12  single    1.507  0.020  1.507
 B4Z  C17  C12  aromatic  1.392  0.020  1.392
 B4Z  C17  C16  aromatic  1.390  0.020  1.390
 B4Z  C12  C13  aromatic  1.394  0.020  1.394
 B4Z  C16  C15  aromatic  1.388  0.020  1.388
 B4Z  C13  C14  aromatic  1.388  0.020  1.388
 B4Z  C15  C14  aromatic  1.390  0.020  1.390
 B4Z  C6   H3   single    0.930  0.020  1.080
 B4Z  C7   H4   single    0.930  0.020  1.080
 B4Z  C8   H5   single    0.930  0.020  1.080
 B4Z  C3   H2   single    0.930  0.020  1.080
 B4Z  C2   H1   single    0.930  0.020  1.080
 B4Z  C1   H    single    0.930  0.020  1.080
 B4Z  N1   H6   single    0.890  0.020  1.040
 B4Z  C9   H8   single    0.970  0.020  1.090
 B4Z  C9   H7   single    0.970  0.020  1.090
 B4Z  C10  H9   single    0.970  0.020  1.090
 B4Z  C10  H10  single    0.970  0.020  1.090
 B4Z  N2   H11  single    0.890  0.020  1.040
 B4Z  C11  H12  single    0.970  0.020  1.090
 B4Z  C11  H13  single    0.970  0.020  1.090
 B4Z  C17  H19  single    0.930  0.020  1.080
 B4Z  C16  H18  single    0.930  0.020  1.080
 B4Z  C15  H17  single    0.930  0.020  1.080
 B4Z  C14  H16  single    0.930  0.020  1.080
 B4Z  C13  H15  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
 B4Z  N1   S    C    106.32  3.000
 B4Z  N1   S    O    106.57  3.000
 B4Z  C    S    O    109.28  3.000
 B4Z  O    S    O3   119.36  3.000
 B4Z  N1   S    O3   107.32  3.000
 B4Z  C    S    O3   107.28  3.000
 B4Z  C1   C    C5   121.00  3.000
 B4Z  C1   C    S    117.76  3.000
 B4Z  C5   C    S    121.20  3.000
 B4Z  C4   C5   C6   116.48  3.000
 B4Z  C6   C5   C    126.37  3.000
 B4Z  C4   C5   C    117.15  3.000
 B4Z  H3   C6   C7   118.19  3.000
 B4Z  H3   C6   C5   122.39  3.000
 B4Z  C7   C6   C5   119.39  3.000
 B4Z  H4   C7   N    116.06  3.000
 B4Z  H4   C7   C6   119.69  3.000
 B4Z  N    C7   C6   124.26  3.000
 B4Z  C8   N    C7   117.39  3.000
 B4Z  H5   C8   C4   118.57  3.000
 B4Z  H5   C8   N    117.34  3.000
 B4Z  C4   C8   N    124.09  3.000
 B4Z  C3   C4   C8   120.78  3.000
 B4Z  C3   C4   C5   120.84  3.000
 B4Z  C8   C4   C5   118.38  3.000
 B4Z  H2   C3   C2   120.72  3.000
 B4Z  H2   C3   C4   119.00  3.000
 B4Z  C2   C3   C4   120.28  3.000
 B4Z  H1   C2   C1   119.30  3.000
 B4Z  H1   C2   C3   120.87  3.000
 B4Z  C1   C2   C3   119.83  3.000
 B4Z  H    C1   C2   118.81  3.000
 B4Z  H    C1   C    120.30  3.000
 B4Z  C2   C1   C    120.89  3.000
 B4Z  H6   N1   C9   114.11  3.000
 B4Z  H6   N1   S    112.59  3.000
 B4Z  C9   N1   S    119.02  3.000
 B4Z  H7   C9   H8   107.80  3.000
 B4Z  H7   C9   C10  109.16  3.000
 B4Z  H8   C9   C10  110.12  3.000
 B4Z  H7   C9   N1   109.08  3.000
 B4Z  H8   C9   N1   111.38  3.000
 B4Z  C10  C9   N1   109.26  3.000
 B4Z  H10  C10  H9   106.67  3.000
 B4Z  H10  C10  N2   113.23  3.000
 B4Z  H9   C10  N2   108.71  3.000
 B4Z  H10  C10  C9   109.61  3.000
 B4Z  H9   C10  C9   108.99  3.000
 B4Z  N2   C10  C9   109.53  3.000
 B4Z  H11  N2   C11  108.93  3.000
 B4Z  H11  N2   C10  109.50  3.000
 B4Z  C11  N2   C10  113.23  3.000
 B4Z  H13  C11  H12  105.84  3.000
 B4Z  H13  C11  C12  109.23  3.000
 B4Z  H12  C11  C12  108.86  3.000
 B4Z  H13  C11  N2   113.17  3.000
 B4Z  H12  C11  N2   107.70  3.000
 B4Z  C12  C11  N2   111.79  3.000
 B4Z  C13  C12  C17  118.64  3.000
 B4Z  C13  C12  C11  120.82  3.000
 B4Z  C17  C12  C11  120.53  3.000
 B4Z  H19  C17  C16  119.60  3.000
 B4Z  H19  C17  C12  119.53  3.000
 B4Z  C16  C17  C12  120.88  3.000
 B4Z  H18  C16  C15  120.14  3.000
 B4Z  H18  C16  C17  119.78  3.000
 B4Z  C15  C16  C17  120.07  3.000
 B4Z  H17  C15  C14  120.28  3.000
 B4Z  H17  C15  C16  120.25  3.000
 B4Z  C14  C15  C16  119.47  3.000
 B4Z  H16  C14  C13  119.72  3.000
 B4Z  H16  C14  C15  119.97  3.000
 B4Z  C13  C14  C15  120.31  3.000
 B4Z  H15  C13  C14  119.90  3.000
 B4Z  H15  C13  C12  119.46  3.000
 B4Z  C14  C13  C12  120.63  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
 B4Z  CONST_01  C8   C4   C5   C     180.00   0.0  0
 B4Z  CONST_02  C3   C4   C5   C       0.00   0.0  0
 B4Z  CONST_03  C7   C6   C5   C     180.00   0.0  0
 B4Z  CONST_04  C3   C2   C1   C       0.00   0.0  0
 B4Z  CONST_05  N    C8   C4   C5      0.00   0.0  0
 B4Z  CONST_06  C2   C3   C4   C5      0.00   0.0  0
 B4Z  CONST_07  N    C7   C6   C5      0.00   0.0  0
 B4Z  CONST_08  C2   C1   C    C5      0.00   0.0  0
 B4Z  CONST_09  C8   N    C7   C6      0.00   0.0  0
 B4Z  CONST_10  C8   C4   C5   C6      0.00   0.0  0
 B4Z  CONST_11  C3   C4   C5   C6    180.00   0.0  0
 B4Z  CONST_12  C1   C    C5   C6    180.00   0.0  0
 B4Z  CONST_13  C4   C8   N    C7      0.00   0.0  0
 B4Z  CONST_14  C4   C5   C6   C7      0.00   0.0  0
 B4Z  CONST_15  C3   C4   C8   N     180.00   0.0  0
 B4Z  CONST_16  C2   C3   C4   C8    180.00   0.0  0
 B4Z  CONST_17  C1   C2   C3   C4      0.00   0.0  0
 B4Z  CONST_18  C1   C    C5   C4      0.00   0.0  0
 B4Z  CONST_19  C15  C16  C17  C12     0.00   0.0  0
 B4Z  CONST_20  C15  C14  C13  C12     0.00   0.0  0
 B4Z  CONST_21  C14  C13  C12  C17     0.00   0.0  0
 B4Z  CONST_22  C14  C15  C16  C17     0.00   0.0  0
 B4Z  CONST_23  C13  C12  C17  C16     0.00   0.0  0
 B4Z  CONST_24  C13  C14  C15  C16     0.00   0.0  0
 B4Z  CONST_25  C4   C5   C    S     180.00   0.0  0
 B4Z  CONST_26  C6   C5   C    S       0.00   0.0  0
 B4Z  CONST_27  C2   C1   C    S     180.00   0.0  0
 B4Z  CONST_28  C16  C17  C12  C11   180.00   0.0  0
 B4Z  CONST_29  C14  C13  C12  C11   180.00   0.0  0
 B4Z  CONST_30  H3   C6   C5   C       0.00   0.0  0
 B4Z  CONST_31  H1   C2   C1   C     180.00   0.0  0
 B4Z  CONST_32  H5   C8   C4   C5    180.00   0.0  0
 B4Z  CONST_33  H2   C3   C4   C5    180.00   0.0  0
 B4Z  CONST_34  H4   C7   C6   C5    180.00   0.0  0
 B4Z  CONST_35  H    C1   C    C5    180.00   0.0  0
 B4Z  CONST_36  H18  C16  C17  C12   180.00   0.0  0
 B4Z  CONST_37  H16  C14  C13  C12   180.00   0.0  0
 B4Z  CONST_38  H15  C13  C12  C17   180.00   0.0  0
 B4Z  CONST_39  H17  C15  C16  C17   180.00   0.0  0
 B4Z  CONST_40  H19  C17  C16  C15   180.00   0.0  0
 B4Z  Var_01    C5   C    S    O3    179.26  30.0  3
 B4Z  Var_02    C17  C12  C11  N2   -140.14  30.0  2
 B4Z  Var_03    C9   N1   S    C      56.52  30.0  3
 B4Z  Var_04    C12  C11  N2   C10  -174.70  30.0  3
 B4Z  Var_05    C10  C9   N1   S     165.13  30.0  2
 B4Z  Var_06    N2   C10  C9   N1    179.11  30.0  2
 B4Z  Var_07    C11  N2   C10  C9    174.17  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
 B4Z  plan-1  C11  0.020
 B4Z  plan-1  C12  0.020
 B4Z  plan-1  C17  0.020
 B4Z  plan-1  C16  0.020
 B4Z  plan-1  C15  0.020
 B4Z  plan-1  C14  0.020
 B4Z  plan-1  C13  0.020
 B4Z  plan-1  H19  0.020
 B4Z  plan-1  H18  0.020
 B4Z  plan-1  H17  0.020
 B4Z  plan-1  H16  0.020
 B4Z  plan-1  H15  0.020
 B4Z  plan-2  S    0.020
 B4Z  plan-2  C    0.020
 B4Z  plan-2  C5   0.020
 B4Z  plan-2  C6   0.020
 B4Z  plan-2  C7   0.020
 B4Z  plan-2  N    0.020
 B4Z  plan-2  C8   0.020
 B4Z  plan-2  C4   0.020
 B4Z  plan-2  C3   0.020
 B4Z  plan-2  C2   0.020
 B4Z  plan-2  C1   0.020
 B4Z  plan-2  H3   0.020
 B4Z  plan-2  H4   0.020
 B4Z  plan-2  H5   0.020
 B4Z  plan-2  H2   0.020
 B4Z  plan-2  H1   0.020
 B4Z  plan-2  H    0.020

