# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 06:57:53 2020
#   Inital geometry file: a 141 line input string
#   Ligand name: 4-({[(4-tert-butylphenyl)sulfonyl]amino}methyl)-N-(pyridin-3-yl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)c1ccc(cc1)[S](=O)(=O)NCc2ccc(cc2)C(=O)Nc3cccnc3
#
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
 2HJ  2HJ  4-({[(4-tert-butylphenyl)sulfonyl]amino}methyl)-N-(pyridin-3-yl)benzamide  ligand  55  30  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2HJ
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
 2HJ  C1   C  CH3   0  -0.634  -5.9808   3.5820   0.7612
 2HJ  C2   C  CT    0  -0.177  -6.7075   2.4249   0.0621
 2HJ  C3   C  CH3   0  -0.630  -7.9724   2.0594   0.8511
 2HJ  C4   C  CH3   0  -0.668  -7.1233   2.8925  -1.3320
 2HJ  C5   C  CR6   0   0.211  -5.7900   1.2102   0.0150
 2HJ  C6   C  CR16  0  -0.328  -5.4384   0.5755  -1.1755
 2HJ  C7   C  CR16  0  -0.209  -4.6134  -0.5394  -1.1863
 2HJ  C8   C  CR6   0  -0.227  -4.1257  -1.0361   0.0127
 2HJ  C9   C  CR16  0  -0.215  -4.4568  -0.4263   1.2162
 2HJ  C10  C  CR16  0  -0.299  -5.2804   0.6847   1.2050
 2HJ  S11  S  S     0   1.369  -3.0300  -2.4240   0.0015
 2HJ  O12  O  OS    0  -0.653  -3.0237  -2.9932   1.3389
 2HJ  O13  O  OS    0  -0.655  -3.3434  -3.2568  -1.1476
 2HJ  N14  N  NC1   0  -0.717  -1.5141  -1.8351  -0.2755
 2HJ  C15  C  CH2   0  -0.368  -0.9546  -0.8599   0.6552
 2HJ  C16  C  CR6   0   0.109   0.5358  -0.7900   0.4726
 2HJ  C17  C  CR16  0  -0.287   1.1378   0.3835   0.0399
 2HJ  C18  C  CR16  0  -0.277   2.5144   0.4569  -0.1186
 2HJ  C19  C  CR6   0  -0.053   3.3117  -0.6512   0.1501
 2HJ  C20  C  CR16  0  -0.250   2.7045  -1.8384   0.5607
 2HJ  C21  C  CR16  0  -0.264   1.3337  -1.9041   0.7249
 2HJ  C22  C  C     0   0.537   4.7950  -0.6490  -0.0225
 2HJ  O23  O  O     0  -0.456   5.4058  -1.6781  -0.2511
 2HJ  N24  N  NH1   0  -0.758   5.3898   0.5646   0.1111
 2HJ  C25  C  CR6   0   0.290   6.7334   0.8975  -0.0481
 2HJ  C26  C  CR16  0  -0.210   7.7500   0.0250  -0.4317
 2HJ  C27  C  CR16  0  -0.312   9.0354   0.5311  -0.5521
 2HJ  C28  C  CR16  0  -0.084   9.2750   1.8691  -0.2904
 2HJ  N29  N  N     0  -0.387   8.3091   2.7052   0.0757
 2HJ  C30  C  CR16  0  -0.148   7.0827   2.2315   0.1904
 2HJ  H1   H  HCH3  0   0.231  -5.6946   3.3322   1.7834
 2HJ  H2   H  HCH3  0   0.233  -5.0762   3.8634   0.2195
 2HJ  H3   H  HCH3  0   0.233  -6.6296   4.4588   0.8074
 2HJ  H4   H  HCH3  0   0.232  -8.6537   2.9116   0.8833
 2HJ  H5   H  HCH3  0   0.232  -8.5009   1.2257   0.3852
 2HJ  H6   H  HCH3  0   0.231  -7.7489   1.7787   1.8811
 2HJ  H7   H  HCH3  0   0.233  -6.2643   3.1908  -1.9362
 2HJ  H8   H  HCH3  0   0.233  -7.6735   2.1251  -1.8793
 2HJ  H9   H  HCH3  0   0.242  -7.7767   3.7615  -1.2444
 2HJ  H10  H  HCR6  0   0.269  -5.8094   0.9392  -2.1229
 2HJ  H11  H  HCR6  0   0.281  -4.3679  -1.0109  -2.1288
 2HJ  H12  H  HCR6  0   0.283  -4.0868  -0.8091   2.1577
 2HJ  H13  H  HCR6  0   0.262  -5.5313   1.1420   2.1534
 2HJ  H14  H  HNC1  0   0.414  -1.3775  -1.5914  -1.2515
 2HJ  H15  H  HCH2  0   0.266  -1.3929   0.1329   0.5181
 2HJ  H16  H  HCH2  0   0.284  -1.1819  -1.1835   1.6718
 2HJ  H17  H  HCR6  0   0.267   0.5291   1.2504  -0.1853
 2HJ  H18  H  HCR6  0   0.265   2.9405   1.3821  -0.4856
 2HJ  H19  H  HCR6  0   0.265   3.3099  -2.7113   0.7644
 2HJ  H20  H  HCR6  0   0.262   0.8790  -2.8295   1.0558
 2HJ  H21  H  HNH1  0   0.424   4.8024   1.3302   0.4060
 2HJ  H22  H  HCR6  0   0.295   7.5601  -1.0163  -0.6310
 2HJ  H23  H  HCR6  0   0.275   9.8478  -0.1188  -0.8473
 2HJ  H24  H  HCR6  0   0.265  10.2736   2.2812  -0.3773
 2HJ  H25  H  HCR6  0   0.273   6.3131   2.9390   0.4879

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
 2HJ  C28  C27  aromatic  1.384  0.020  1.384
 2HJ  C28  N29  aromatic  1.329  0.020  1.329
 2HJ  C27  C26  aromatic  1.387  0.020  1.387
 2HJ  N29  C30  aromatic  1.320  0.020  1.320
 2HJ  C26  C25  aromatic  1.394  0.020  1.394
 2HJ  C30  C25  aromatic  1.399  0.020  1.399
 2HJ  C25  N24  single    1.393  0.020  1.393
 2HJ  N24  C22  single    1.358  0.020  1.358
 2HJ  O23  C22  double    1.218  0.020  1.218
 2HJ  C22  C19  single    1.493  0.020  1.493
 2HJ  C19  C20  aromatic  1.395  0.020  1.395
 2HJ  C19  C18  aromatic  1.391  0.020  1.391
 2HJ  C20  C21  aromatic  1.382  0.020  1.382
 2HJ  C18  C17  aromatic  1.388  0.020  1.388
 2HJ  C21  C16  aromatic  1.393  0.020  1.393
 2HJ  C17  C16  aromatic  1.388  0.020  1.388
 2HJ  C16  C15  single    1.503  0.020  1.503
 2HJ  N14  C15  single    1.460  0.020  1.460
 2HJ  N14  S11  single    1.650  0.020  1.650
 2HJ  O12  S11  double    1.453  0.020  1.453
 2HJ  S11  O13  double    1.453  0.020  1.453
 2HJ  S11  C8   single    1.768  0.020  1.768
 2HJ  C7   C8   aromatic  1.386  0.020  1.386
 2HJ  C7   C6   aromatic  1.387  0.020  1.387
 2HJ  C8   C9   aromatic  1.389  0.020  1.389
 2HJ  C6   C5   aromatic  1.394  0.020  1.394
 2HJ  C9   C10  aromatic  1.383  0.020  1.383
 2HJ  C5   C10  aromatic  1.397  0.020  1.397
 2HJ  C5   C2   single    1.523  0.020  1.523
 2HJ  C4   C2   single    1.528  0.020  1.528
 2HJ  C2   C1   single    1.535  0.020  1.535
 2HJ  C2   C3   single    1.535  0.020  1.535
 2HJ  C1   H1   single    0.970  0.020  1.090
 2HJ  C1   H2   single    0.970  0.020  1.090
 2HJ  C1   H3   single    0.970  0.020  1.090
 2HJ  C3   H4   single    0.970  0.020  1.090
 2HJ  C3   H5   single    0.970  0.020  1.090
 2HJ  C3   H6   single    0.970  0.020  1.090
 2HJ  C4   H7   single    0.970  0.020  1.090
 2HJ  C4   H8   single    0.970  0.020  1.090
 2HJ  C4   H9   single    0.970  0.020  1.090
 2HJ  C6   H10  single    0.930  0.020  1.080
 2HJ  C7   H11  single    0.930  0.020  1.080
 2HJ  C9   H12  single    0.930  0.020  1.080
 2HJ  C10  H13  single    0.930  0.020  1.080
 2HJ  N14  H14  single    0.890  0.020  1.040
 2HJ  C15  H15  single    0.970  0.020  1.090
 2HJ  C15  H16  single    0.970  0.020  1.090
 2HJ  C17  H17  single    0.930  0.020  1.080
 2HJ  C18  H18  single    0.930  0.020  1.080
 2HJ  C20  H19  single    0.930  0.020  1.080
 2HJ  C21  H20  single    0.930  0.020  1.080
 2HJ  N24  H21  single    0.860  0.020  1.020
 2HJ  C26  H22  single    0.930  0.020  1.080
 2HJ  C27  H23  single    0.930  0.020  1.080
 2HJ  C28  H24  single    0.930  0.020  1.080
 2HJ  C30  H25  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
 2HJ  H3   C1   H2   107.85  3.000
 2HJ  H3   C1   H1   107.47  3.000
 2HJ  H2   C1   H1   107.87  3.000
 2HJ  H3   C1   C2   110.08  3.000
 2HJ  H2   C1   C2   111.15  3.000
 2HJ  H1   C1   C2   112.24  3.000
 2HJ  C5   C2   C4   112.32  3.000
 2HJ  C4   C2   C3   108.52  3.000
 2HJ  C5   C2   C3   108.81  3.000
 2HJ  C3   C2   C1   109.61  3.000
 2HJ  C4   C2   C1   108.28  3.000
 2HJ  C5   C2   C1   109.28  3.000
 2HJ  H6   C3   H5   107.81  3.000
 2HJ  H6   C3   H4   107.52  3.000
 2HJ  H5   C3   H4   107.86  3.000
 2HJ  H6   C3   C2   112.19  3.000
 2HJ  H5   C3   C2   111.19  3.000
 2HJ  H4   C3   C2   110.10  3.000
 2HJ  H9   C4   H8   107.36  3.000
 2HJ  H9   C4   H7   107.34  3.000
 2HJ  H8   C4   H7   108.14  3.000
 2HJ  H9   C4   C2   109.48  3.000
 2HJ  H8   C4   C2   112.31  3.000
 2HJ  H7   C4   C2   111.99  3.000
 2HJ  C10  C5   C6   117.65  3.000
 2HJ  C10  C5   C2   119.56  3.000
 2HJ  C6   C5   C2   122.78  3.000
 2HJ  H10  C6   C7   117.90  3.000
 2HJ  H10  C6   C5   120.59  3.000
 2HJ  C7   C6   C5   121.51  3.000
 2HJ  H11  C7   C8   121.16  3.000
 2HJ  H11  C7   C6   119.47  3.000
 2HJ  C8   C7   C6   119.37  3.000
 2HJ  S11  C8   C9   119.85  3.000
 2HJ  C9   C8   C7   120.54  3.000
 2HJ  S11  C8   C7   119.58  3.000
 2HJ  H12  C9   C10  119.68  3.000
 2HJ  H12  C9   C8   121.14  3.000
 2HJ  C10  C9   C8   119.18  3.000
 2HJ  H13  C10  C9   118.05  3.000
 2HJ  H13  C10  C5   120.19  3.000
 2HJ  C9   C10  C5   121.75  3.000
 2HJ  N14  S11  O13  105.66  3.000
 2HJ  O13  S11  O12  120.27  3.000
 2HJ  N14  S11  O12  106.88  3.000
 2HJ  O13  S11  C8   108.73  3.000
 2HJ  O12  S11  C8   107.71  3.000
 2HJ  N14  S11  C8   106.87  3.000
 2HJ  H14  N14  C15  113.65  3.000
 2HJ  H14  N14  S11  111.77  3.000
 2HJ  C15  N14  S11  118.93  3.000
 2HJ  H16  C15  H15  107.61  3.000
 2HJ  H16  C15  C16  109.49  3.000
 2HJ  H15  C15  C16  109.87  3.000
 2HJ  H16  C15  N14  108.44  3.000
 2HJ  H15  C15  N14  111.89  3.000
 2HJ  C16  C15  N14  109.50  3.000
 2HJ  C21  C16  C17  118.95  3.000
 2HJ  C17  C16  C15  120.48  3.000
 2HJ  C21  C16  C15  120.57  3.000
 2HJ  H17  C17  C18  119.44  3.000
 2HJ  H17  C17  C16  119.86  3.000
 2HJ  C18  C17  C16  120.70  3.000
 2HJ  H18  C18  C19  121.36  3.000
 2HJ  H18  C18  C17  118.32  3.000
 2HJ  C19  C18  C17  120.29  3.000
 2HJ  C22  C19  C20  117.88  3.000
 2HJ  C20  C19  C18  119.01  3.000
 2HJ  C22  C19  C18  123.07  3.000
 2HJ  H19  C20  C21  119.63  3.000
 2HJ  H19  C20  C19  119.90  3.000
 2HJ  C21  C20  C19  120.47  3.000
 2HJ  H20  C21  C20  119.56  3.000
 2HJ  H20  C21  C16  119.88  3.000
 2HJ  C20  C21  C16  120.56  3.000
 2HJ  N24  C22  O23  123.62  3.000
 2HJ  O23  C22  C19  121.22  3.000
 2HJ  N24  C22  C19  115.15  3.000
 2HJ  H21  N24  C25  114.42  3.000
 2HJ  H21  N24  C22  116.86  3.000
 2HJ  C25  N24  C22  128.65  3.000
 2HJ  C30  C25  C26  117.50  3.000
 2HJ  C30  C25  N24  116.68  3.000
 2HJ  C26  C25  N24  125.82  3.000
 2HJ  H22  C26  C27  120.01  3.000
 2HJ  H22  C26  C25  121.85  3.000
 2HJ  C27  C26  C25  118.14  3.000
 2HJ  H23  C27  C28  120.16  3.000
 2HJ  H23  C27  C26  120.05  3.000
 2HJ  C28  C27  C26  119.79  3.000
 2HJ  H24  C28  N29  116.91  3.000
 2HJ  H24  C28  C27  120.79  3.000
 2HJ  N29  C28  C27  122.30  3.000
 2HJ  C30  N29  C28  118.27  3.000
 2HJ  H25  C30  N29  116.62  3.000
 2HJ  H25  C30  C25  119.37  3.000
 2HJ  N29  C30  C25  124.01  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
 2HJ  CONST_01  C8   C7   C6   C5      0.00   0.0  0
 2HJ  CONST_02  C8   C9   C10  C5      0.00   0.0  0
 2HJ  CONST_03  C9   C8   C7   C6      0.00   0.0  0
 2HJ  CONST_04  C9   C10  C5   C6      0.00   0.0  0
 2HJ  CONST_05  C10  C9   C8   C7      0.00   0.0  0
 2HJ  CONST_06  C10  C5   C6   C7      0.00   0.0  0
 2HJ  CONST_07  C19  C20  C21  C16     0.00   0.0  0
 2HJ  CONST_08  C19  C18  C17  C16     0.00   0.0  0
 2HJ  CONST_09  C20  C19  C18  C17     0.00   0.0  0
 2HJ  CONST_10  C20  C21  C16  C17     0.00   0.0  0
 2HJ  CONST_11  C21  C20  C19  C18     0.00   0.0  0
 2HJ  CONST_12  C21  C16  C17  C18     0.00   0.0  0
 2HJ  CONST_13  C28  C27  C26  C25     0.00   0.0  0
 2HJ  CONST_14  C28  N29  C30  C25     0.00   0.0  0
 2HJ  CONST_15  N29  C28  C27  C26     0.00   0.0  0
 2HJ  CONST_16  N29  C30  C25  C26     0.00   0.0  0
 2HJ  CONST_17  C30  N29  C28  C27     0.00   0.0  0
 2HJ  CONST_18  C30  C25  C26  C27     0.00   0.0  0
 2HJ  CONST_19  C7   C6   C5   C2    180.00   0.0  0
 2HJ  CONST_20  C9   C10  C5   C2    180.00   0.0  0
 2HJ  CONST_21  S11  C8   C7   C6    180.00   0.0  0
 2HJ  CONST_22  S11  C8   C9   C10   180.00   0.0  0
 2HJ  CONST_23  C20  C21  C16  C15   180.00   0.0  0
 2HJ  CONST_24  C18  C17  C16  C15   180.00   0.0  0
 2HJ  CONST_25  C22  C19  C18  C17   180.00   0.0  0
 2HJ  CONST_26  C22  C19  C20  C21   180.00   0.0  0
 2HJ  CONST_27  C27  C26  C25  N24   180.00   0.0  0
 2HJ  CONST_28  N29  C30  C25  N24   180.00   0.0  0
 2HJ  CONST_29  H11  C7   C6   C5    180.00   0.0  0
 2HJ  CONST_30  H12  C9   C10  C5    180.00   0.0  0
 2HJ  CONST_31  H13  C10  C5   C6    180.00   0.0  0
 2HJ  CONST_32  H10  C6   C7   C8    180.00   0.0  0
 2HJ  CONST_33  H19  C20  C21  C16   180.00   0.0  0
 2HJ  CONST_34  H18  C18  C17  C16   180.00   0.0  0
 2HJ  CONST_35  H20  C21  C16  C17   180.00   0.0  0
 2HJ  CONST_36  H17  C17  C18  C19   180.00   0.0  0
 2HJ  CONST_37  H23  C27  C26  C25   180.00   0.0  0
 2HJ  CONST_38  H24  C28  C27  C26   180.00   0.0  0
 2HJ  CONST_39  H25  C30  C25  C26   180.00   0.0  0
 2HJ  CONST_40  H22  C26  C27  C28   180.00   0.0  0
 2HJ  CONST_41  C25  N24  C22  C19   180.00   0.0  0
 2HJ  CONST_42  C26  C25  N24  C22     0.00   0.0  0
 2HJ  CONST_43  C30  C25  N24  C22   180.00   0.0  0
 2HJ  CONST_44  H21  N24  C25  C26   180.00   0.0  0
 2HJ  CONST_45  C25  N24  C22  O23     0.00   0.0  0
 2HJ  Var_01    C6   C5   C2   C1   -123.16  30.0  3
 2HJ  Var_02    N14  S11  C8   C7     83.57  30.0  2
 2HJ  Var_03    C21  C16  C15  N14   -62.96  30.0  2
 2HJ  Var_04    N24  C22  C19  C18    27.37  30.0  2
 2HJ  Var_05    C15  N14  S11  C8     59.01  30.0  2
 2HJ  Var_06    C16  C15  N14  S11   162.45  30.0  3
 2HJ  Var_07    H7   C4   C2   C5    -61.04  30.0  3
 2HJ  Var_08    H1   C1   C2   C5    -60.00  30.0  3
 2HJ  Var_09    H4   C3   C2   C5   -179.03  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
 2HJ  plan-1  C2   0.020
 2HJ  plan-1  C5   0.020
 2HJ  plan-1  C6   0.020
 2HJ  plan-1  C7   0.020
 2HJ  plan-1  C8   0.020
 2HJ  plan-1  C9   0.020
 2HJ  plan-1  C10  0.020
 2HJ  plan-1  S11  0.020
 2HJ  plan-1  H10  0.020
 2HJ  plan-1  H11  0.020
 2HJ  plan-1  H12  0.020
 2HJ  plan-1  H13  0.020
 2HJ  plan-2  C15  0.020
 2HJ  plan-2  C16  0.020
 2HJ  plan-2  C17  0.020
 2HJ  plan-2  C18  0.020
 2HJ  plan-2  C19  0.020
 2HJ  plan-2  C20  0.020
 2HJ  plan-2  C21  0.020
 2HJ  plan-2  C22  0.020
 2HJ  plan-2  H17  0.020
 2HJ  plan-2  H18  0.020
 2HJ  plan-2  H19  0.020
 2HJ  plan-2  H20  0.020
 2HJ  plan-3  N24  0.020
 2HJ  plan-3  C25  0.020
 2HJ  plan-3  C26  0.020
 2HJ  plan-3  C27  0.020
 2HJ  plan-3  C28  0.020
 2HJ  plan-3  N29  0.020
 2HJ  plan-3  C30  0.020
 2HJ  plan-3  H22  0.020
 2HJ  plan-3  H23  0.020
 2HJ  plan-3  H24  0.020
 2HJ  plan-3  H25  0.020
 2HJ  plan-4  C19  0.020
 2HJ  plan-4  C22  0.020
 2HJ  plan-4  O23  0.020
 2HJ  plan-4  N24  0.020
 2HJ  plan-4  C25  0.020
 2HJ  plan-4  H21  0.020

