# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 22 13:09:49 2020
#   Inital geometry file: a 116 line input string
#   Ligand name: N-(4-sulfamoylphenyl)-2-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(NC(=O)CC23CC4CC(CC(C4)C2)C3)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
 1EZ  1EZ  N-(4-sulfamoylphenyl)-2-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]acetamide  ligand  48  24  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1EZ
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
 1EZ  C10  C  C     0   0.573  -0.7640   0.3187   0.1150
 1EZ  C13  C  CR6   0  -0.084  -3.3790   0.3110   0.0839
 1EZ  C15  C  CH1   0  -0.247  -4.9294  -1.2914   1.2542
 1EZ  C17  C  CR16  0  -0.246  -4.8587  -1.2347  -1.2445
 1EZ  C20  C  CH2   0  -0.417  -6.0490  -0.2512   1.2446
 1EZ  C21  C  C     0  -0.400  -4.5234   1.3423   0.0766
 1EZ  C22  C  C     0  -0.407  -3.4999  -0.5297  -1.1964
 1EZ  C24  C  CR16  0  -0.221   3.5482  -0.6953  -0.0497
 1EZ  N01  N  NC2   0  -0.879   6.6465   0.1856  -1.6378
 1EZ  O03  O  OS    0  -0.659   6.4244  -1.2678   0.3611
 1EZ  O04  O  OS    0  -0.661   6.8220   1.2076   0.6129
 1EZ  C05  C  CR6   0  -0.230   4.4271   0.3766  -0.0083
 1EZ  C06  C  CR16  0  -0.220   3.9400   1.6773   0.0553
 1EZ  C07  C  CR16  0  -0.341   2.5785   1.8924   0.0710
 1EZ  C08  C  CR6   0   0.396   1.6765   0.8210   0.0280
 1EZ  N09  N  NH1   0  -0.751   0.3269   1.1437   0.0415
 1EZ  O11  O  O     0  -0.449  -0.6678  -0.8910   0.1618
 1EZ  C12  C  CH2   0  -0.597  -2.0662   1.0932   0.1426
 1EZ  C14  C  CH2   0  -0.406  -3.5708  -0.5893   1.3139
 1EZ  C16  C  CH2   0  -0.417  -5.0037  -2.1386  -0.0181
 1EZ  C18  C  C     0  -0.417  -5.9790  -0.1947  -1.2494
 1EZ  C19  C  CR16  0  -0.247  -5.8877   0.6530   0.0210
 1EZ  C23  C  CR16  0  -0.306   2.1798  -0.4826  -0.0315
 1EZ  H1   H  HCH1  0   0.220  -5.0351  -1.9387   2.1305
 1EZ  H2   H  HCR6  0   0.220  -4.9145  -1.8407  -2.1543
 1EZ  H3   H  HCH2  0   0.219  -7.0260  -0.7453   1.2226
 1EZ  H4   H  HCH2  0   0.219  -6.0163   0.3450   2.1628
 1EZ  H5   H  H     0   0.221  -4.4597   1.9685   0.9738
 1EZ  H6   H  H     0   0.221  -4.4087   2.0121  -0.7832
 1EZ  H7   H  H     0   0.215  -3.3881   0.1211  -2.0721
 1EZ  H8   H  H     0   0.234  -2.7011  -1.2726  -1.2468
 1EZ  H9   H  HCR6  0   0.284   3.9151  -1.7121  -0.0930
 1EZ  H10  H  HNC2  0   0.415   6.2420  -0.5326  -2.2283
 1EZ  H11  H  HNC2  0   0.415   6.5245   1.1047  -2.0475
 1EZ  H12  H  HCR6  0   0.287   4.6096   2.5256   0.0984
 1EZ  H13  H  HCR6  0   0.284   2.2053   2.9079   0.1256
 1EZ  H14  H  HNH1  0   0.422   0.1301   2.1338   0.0262
 1EZ  H15  H  HCH2  0   0.282  -2.0574   1.7038   1.0546
 1EZ  H16  H  HCH2  0   0.275  -2.0401   1.8129  -0.6845
 1EZ  H17  H  HCH2  0   0.236  -2.7765  -1.3359   1.3724
 1EZ  H18  H  HCH2  0   0.213  -3.5062   0.0193   2.2241
 1EZ  H19  H  HCH2  0   0.219  -4.2105  -2.8940  -0.0120
 1EZ  H20  H  HCH2  0   0.219  -5.9539  -2.6821  -0.0565
 1EZ  H21  H  H     0   0.219  -5.8963   0.4422  -2.1363
 1EZ  H22  H  H     0   0.219  -6.9550  -0.6883  -1.3018
 1EZ  H23  H  HCR6  0   0.222  -6.6744   1.4136   0.0160
 1EZ  H24  H  HCR6  0   0.294   1.5199  -1.3323  -0.0621
 1EZ  S02  S  S     0   1.361   6.1702   0.0985  -0.0647

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
 1EZ  C12  C13  single    1.529  0.020  1.529
 1EZ  C12  C10  single    1.515  0.020  1.515
 1EZ  C22  C17  single    1.532  0.020  1.532
 1EZ  C22  C13  single    1.536  0.020  1.536
 1EZ  C16  C17  single    1.530  0.020  1.530
 1EZ  C16  C15  single    1.530  0.020  1.530
 1EZ  C14  C13  single    1.536  0.020  1.536
 1EZ  C14  C15  single    1.530  0.020  1.530
 1EZ  C17  C18  single    1.529  0.020  1.529
 1EZ  C13  C21  single    1.541  0.020  1.541
 1EZ  C10  O11  double    1.214  0.020  1.214
 1EZ  C10  N09  single    1.370  0.020  1.370
 1EZ  C15  C20  single    1.528  0.020  1.528
 1EZ  N09  C08  single    1.388  0.020  1.388
 1EZ  C18  C19  single    1.530  0.020  1.530
 1EZ  C21  C19  single    1.530  0.020  1.530
 1EZ  C08  C07  aromatic  1.401  0.020  1.401
 1EZ  C08  C23  aromatic  1.399  0.020  1.399
 1EZ  C20  C19  single    1.530  0.020  1.530
 1EZ  C07  C06  aromatic  1.378  0.020  1.378
 1EZ  C23  C24  aromatic  1.385  0.020  1.385
 1EZ  C06  C05  aromatic  1.390  0.020  1.390
 1EZ  C24  C05  aromatic  1.387  0.020  1.387
 1EZ  C05  S02  single    1.766  0.020  1.766
 1EZ  N01  S02  single    1.646  0.020  1.646
 1EZ  O03  S02  double    1.454  0.020  1.454
 1EZ  S02  O04  double    1.454  0.020  1.454
 1EZ  C15  H1   single    0.970  0.020  1.090
 1EZ  C17  H2   single    0.970  0.020  1.090
 1EZ  C20  H3   single    0.970  0.020  1.090
 1EZ  C20  H4   single    0.970  0.020  1.090
 1EZ  C21  H5   single    0.970  0.020  1.090
 1EZ  C21  H6   single    0.970  0.020  1.090
 1EZ  C22  H7   single    0.970  0.020  1.090
 1EZ  C22  H8   single    0.970  0.020  1.090
 1EZ  C24  H9   single    0.930  0.020  1.080
 1EZ  N01  H10  single    0.890  0.020  1.040
 1EZ  N01  H11  single    0.890  0.020  1.040
 1EZ  C06  H12  single    0.930  0.020  1.080
 1EZ  C07  H13  single    0.930  0.020  1.080
 1EZ  N09  H14  single    0.860  0.020  1.020
 1EZ  C12  H15  single    0.970  0.020  1.090
 1EZ  C12  H16  single    0.970  0.020  1.090
 1EZ  C14  H17  single    0.970  0.020  1.090
 1EZ  C14  H18  single    0.970  0.020  1.090
 1EZ  C16  H19  single    0.970  0.020  1.090
 1EZ  C16  H20  single    0.970  0.020  1.090
 1EZ  C18  H21  single    0.970  0.020  1.090
 1EZ  C18  H22  single    0.970  0.020  1.090
 1EZ  C19  H23  single    0.970  0.020  1.090
 1EZ  C23  H24  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
 1EZ  C12  C10  O11  125.20  3.000
 1EZ  O11  C10  N09  122.61  3.000
 1EZ  C12  C10  N09  112.19  3.000
 1EZ  C14  C13  C12  112.10  3.000
 1EZ  C14  C13  C22  109.68  3.000
 1EZ  C12  C13  C22  112.29  3.000
 1EZ  C14  C13  C21  107.66  3.000
 1EZ  C22  C13  C21  107.69  3.000
 1EZ  C12  C13  C21  107.19  3.000
 1EZ  H1   C15  C16  109.48  3.000
 1EZ  H1   C15  C14  109.02  3.000
 1EZ  C16  C15  C14  109.24  3.000
 1EZ  H1   C15  C20  109.68  3.000
 1EZ  C14  C15  C20  109.78  3.000
 1EZ  C16  C15  C20  109.63  3.000
 1EZ  H2   C17  C18  109.67  3.000
 1EZ  H2   C17  C16  109.53  3.000
 1EZ  C18  C17  C16  109.57  3.000
 1EZ  H2   C17  C22  109.03  3.000
 1EZ  C18  C17  C22  109.70  3.000
 1EZ  C16  C17  C22  109.32  3.000
 1EZ  H4   C20  H3   106.80  3.000
 1EZ  H4   C20  C19  110.22  3.000
 1EZ  H3   C20  C19  110.16  3.000
 1EZ  H4   C20  C15  110.08  3.000
 1EZ  H3   C20  C15  110.28  3.000
 1EZ  C19  C20  C15  109.27  3.000
 1EZ  H6   C21  H5   106.68  3.000
 1EZ  H6   C21  C19  109.89  3.000
 1EZ  H5   C21  C19  109.82  3.000
 1EZ  H6   C21  C13  109.58  3.000
 1EZ  H5   C21  C13  109.60  3.000
 1EZ  C19  C21  C13  111.17  3.000
 1EZ  H8   C22  H7   106.99  3.000
 1EZ  H8   C22  C17  109.53  3.000
 1EZ  H7   C22  C17  109.78  3.000
 1EZ  H8   C22  C13  110.68  3.000
 1EZ  H7   C22  C13  109.43  3.000
 1EZ  C17  C22  C13  110.36  3.000
 1EZ  H9   C24  C23  118.68  3.000
 1EZ  H9   C24  C05  120.84  3.000
 1EZ  C23  C24  C05  120.47  3.000
 1EZ  H11  N01  H10  111.03  3.000
 1EZ  H11  N01  S02  113.55  3.000
 1EZ  H10  N01  S02  113.81  3.000
 1EZ  C06  C05  S02  119.64  3.000
 1EZ  S02  C05  C24  120.19  3.000
 1EZ  C06  C05  C24  120.16  3.000
 1EZ  H12  C06  C07  119.26  3.000
 1EZ  H12  C06  C05  121.24  3.000
 1EZ  C07  C06  C05  119.50  3.000
 1EZ  H13  C07  C08  119.78  3.000
 1EZ  H13  C07  C06  119.15  3.000
 1EZ  C08  C07  C06  121.07  3.000
 1EZ  C23  C08  N09  124.55  3.000
 1EZ  C23  C08  C07  118.84  3.000
 1EZ  N09  C08  C07  116.61  3.000
 1EZ  H14  N09  C08  114.68  3.000
 1EZ  H14  N09  C10  115.86  3.000
 1EZ  C08  N09  C10  129.42  3.000
 1EZ  H16  C12  H15  105.15  3.000
 1EZ  H16  C12  C13  109.10  3.000
 1EZ  H15  C12  C13  108.86  3.000
 1EZ  H16  C12  C10  107.53  3.000
 1EZ  H15  C12  C10  107.01  3.000
 1EZ  C13  C12  C10  118.40  3.000
 1EZ  H18  C14  H17  106.99  3.000
 1EZ  H18  C14  C15  109.83  3.000
 1EZ  H17  C14  C15  109.53  3.000
 1EZ  H18  C14  C13  109.38  3.000
 1EZ  H17  C14  C13  110.66  3.000
 1EZ  C15  C14  C13  110.39  3.000
 1EZ  H20  C16  H19  106.63  3.000
 1EZ  H20  C16  C17  110.31  3.000
 1EZ  H19  C16  C17  110.07  3.000
 1EZ  H20  C16  C15  110.24  3.000
 1EZ  H19  C16  C15  110.00  3.000
 1EZ  C17  C16  C15  109.55  3.000
 1EZ  H22  C18  H21  106.90  3.000
 1EZ  H22  C18  C19  110.04  3.000
 1EZ  H21  C18  C19  110.23  3.000
 1EZ  H22  C18  C17  110.29  3.000
 1EZ  H21  C18  C17  110.06  3.000
 1EZ  C19  C18  C17  109.30  3.000
 1EZ  H23  C19  C18  109.78  3.000
 1EZ  H23  C19  C21  109.15  3.000
 1EZ  C18  C19  C21  109.46  3.000
 1EZ  H23  C19  C20  109.80  3.000
 1EZ  C21  C19  C20  109.34  3.000
 1EZ  C18  C19  C20  109.29  3.000
 1EZ  H24  C23  C08  121.09  3.000
 1EZ  H24  C23  C24  118.96  3.000
 1EZ  C08  C23  C24  119.95  3.000
 1EZ  C05  S02  O04  107.91  3.000
 1EZ  O04  S02  O03  120.14  3.000
 1EZ  C05  S02  O03  108.13  3.000
 1EZ  O04  S02  N01  105.98  3.000
 1EZ  O03  S02  N01  106.21  3.000
 1EZ  C05  S02  N01  107.93  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
 1EZ  CONST_01  C07  C08  C23  C24    0.00   0.0  0
 1EZ  CONST_02  C07  C06  C05  C24    0.00   0.0  0
 1EZ  CONST_03  C08  C07  C06  C05    0.00   0.0  0
 1EZ  CONST_04  C08  C23  C24  C05    0.00   0.0  0
 1EZ  CONST_05  C23  C08  C07  C06    0.00   0.0  0
 1EZ  CONST_06  C23  C24  C05  C06    0.00   0.0  0
 1EZ  CONST_07  N09  C08  C23  C24  180.00   0.0  0
 1EZ  CONST_08  C07  C06  C05  S02  180.00   0.0  0
 1EZ  CONST_09  C23  C24  C05  S02  180.00   0.0  0
 1EZ  CONST_10  N09  C08  C07  C06  180.00   0.0  0
 1EZ  CONST_11  H12  C06  C05  C24  180.00   0.0  0
 1EZ  CONST_12  H13  C07  C06  C05  180.00   0.0  0
 1EZ  CONST_13  H24  C23  C24  C05  180.00   0.0  0
 1EZ  CONST_14  H9   C24  C05  C06  180.00   0.0  0
 1EZ  CONST_15  C07  C08  N09  C10  180.00   0.0  0
 1EZ  CONST_16  C23  C08  N09  C10    0.00   0.0  0
 1EZ  CONST_17  H14  N09  C08  C07    0.00   0.0  0
 1EZ  CONST_18  C12  C10  N09  C08  180.00   0.0  0
 1EZ  CONST_19  O11  C10  N09  C08    0.00   0.0  0
 1EZ  Var_01    N01  S02  C05  C24   92.86  30.0  2
 1EZ  Var_02    O11  C10  C12  C13   -6.51  30.0  3
 1EZ  Var_03    H10  N01  S02  C05  -63.54  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 1EZ  chir_01  C13  C22  C14  C21  positiv
 1EZ  chir_02  C15  C16  C14  C20  negativ
 1EZ  chir_03  C17  C22  C16  C18  negativ
 1EZ  chir_04  C19  C20  C21  C18  negativ

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
 1EZ  plan-1  C24  0.020
 1EZ  plan-1  C05  0.020
 1EZ  plan-1  C06  0.020
 1EZ  plan-1  C07  0.020
 1EZ  plan-1  C08  0.020
 1EZ  plan-1  N09  0.020
 1EZ  plan-1  C23  0.020
 1EZ  plan-1  H9   0.020
 1EZ  plan-1  H12  0.020
 1EZ  plan-1  H13  0.020
 1EZ  plan-1  H24  0.020
 1EZ  plan-1  S02  0.020
 1EZ  plan-2  C10  0.020
 1EZ  plan-2  C08  0.020
 1EZ  plan-2  N09  0.020
 1EZ  plan-2  O11  0.020
 1EZ  plan-2  C12  0.020
 1EZ  plan-2  H14  0.020

