# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 09:31:21 2022
#   Inital geometry file: a 127 line input string
#   Ligand name: N-[(2,6-dimethyl-4-{[(2-methylphenyl)acetyl]amino}phenyl)sulfonyl]glycine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccccc1CC(=O)Nc2cc(C)c(c(C)c2)[S](=O)(=O)NCC(O)=O
#
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
 I84  I84  N-[(2,6-dimethyl-4-{[(2-methylphenyl)acetyl]amino}phenyl)sulfonyl]glycine  ligand  48  27  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_I84
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
 I84  C1    C  CR16   0  -0.298   0.1362  -0.7994   7.2687
 I84  C2    C  CR6    0   0.070  -0.3772  -0.2103   6.1161
 I84  C3    C  CR6    0   0.133   0.4210   0.7031   5.4153
 I84  C4    C  CR16   0  -0.303   1.6985   0.9948   5.8794
 I84  C5    C  CR16   0  -0.261   2.2010   0.3985   7.0279
 I84  C6    C  CR16   0  -0.255   1.4133  -0.5036   7.7265
 I84  C11   C  CH3    0  -0.749  -1.7627  -0.5525   5.6494
 I84  C15   C  CH2    0  -0.724  -0.0807   1.3642   4.1672
 I84  C16   C  C      0   0.560   0.0426   0.4774   2.9390
 I84  N19   N  NH1    0  -0.755  -0.5737   1.0037   1.8434
 I84  C20   C  CR6    0   0.452  -0.6346   0.5190   0.5426
 I84  O21   O  O      0  -0.444   0.6454  -0.5755   2.9416
 I84  C22   C  CR16   0  -0.404  -0.0442  -0.6617   0.1098
 I84  C23   C  CR6    0   0.181  -0.1529  -1.0866  -1.2133
 I84  C24   C  CR6    0  -0.370  -0.8856  -0.3010  -2.1185
 I84  C25   C  CR6    0   0.201  -1.4619   0.9193  -1.7074
 I84  C26   C  CR16   0  -0.435  -1.3275   1.2961  -0.3835
 I84  C29   C  CH3    0  -0.734  -2.2139   1.8662  -2.6023
 I84  C33   C  CH3    0  -0.721   0.5646  -2.3718  -1.5363
 I84  S37   S  S      0   1.365  -1.1066  -0.7859  -3.8197
 I84  N38   N  NC1    0  -0.737  -0.1336   0.2785  -4.5978
 I84  C39   C  CH2    0  -0.417   1.3091   0.1268  -4.5145
 I84  C40   C  C      0   0.417   1.9810   0.8687  -5.6939
 I84  O43   O  OC    -1  -0.601   3.2082   1.0228  -5.5953
 I84  O44   O  O      0  -0.596   1.2372   1.2075  -6.6334
 I84  O45   O  OS     0  -0.651  -0.6670  -2.1648  -3.9965
 I84  O46   O  OS     0  -0.672  -2.4692  -0.4921  -4.2467
 I84  H1    H  HCR6   0   0.247  -0.4777  -1.5034   7.8181
 I84  H4    H  HCR6   0   0.248   2.3113   1.7029   5.3337
 I84  H5    H  HCR6   0   0.253   3.1986   0.6388   7.3717
 I84  H6    H  HCR6   0   0.253   1.7870  -0.9755   8.6261
 I84  H111  H  HCH3   0   0.246  -2.4070   0.3283   5.6121
 I84  H112  H  HCH3   0   0.246  -1.7606  -0.9894   4.6491
 I84  H113  H  HCH3   0   0.255  -2.2328  -1.2724   6.3174
 I84  H151  H  HCH2   0   0.293  -1.1200   1.6873   4.2761
 I84  H152  H  HCH2   0   0.315   0.4909   2.2758   3.9663
 I84  H19   H  HNH1   0   0.424  -1.0441   1.8854   1.9881
 I84  H22   H  HCR6   0   0.285   0.5225  -1.2692   0.7951
 I84  H26   H  HCR6   0   0.274  -1.7723   2.2308  -0.0627
 I84  H291  H  HCH3   0   0.261  -3.1974   1.4801  -2.8617
 I84  H292  H  HCH3   0   0.248  -2.3557   2.8155  -2.0897
 I84  H293  H  HCH3   0   0.254  -1.6835   2.0648  -3.5314
 I84  H331  H  HCH3   0   0.256  -0.1272  -3.1764  -1.7762
 I84  H332  H  HCH3   0   0.250   1.2496  -2.2686  -2.3751
 I84  H333  H  HCH3   0   0.247   1.1468  -2.6825  -0.6712
 I84  H38   H  HNC1   0   0.399  -0.4316   0.4779  -5.5520
 I84  H391  H  HCH2   0   0.248   1.6748   0.5267  -3.5669
 I84  H392  H  HCH2   0   0.245   1.6208  -0.9231  -4.5672

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
 I84  C1   C2    aromatic  1.392  0.020  1.392
 I84  C1   C6    aromatic  1.389  0.020  1.389
 I84  C1   H1    single    0.930  0.020  1.080
 I84  C2   C3    aromatic  1.401  0.020  1.401
 I84  C2   C11   single    1.502  0.020  1.502
 I84  C3   C4    aromatic  1.390  0.020  1.390
 I84  C3   C15   single    1.499  0.020  1.499
 I84  C4   C5    aromatic  1.388  0.020  1.388
 I84  C4   H4    single    0.930  0.020  1.080
 I84  C5   C6    aromatic  1.386  0.020  1.386
 I84  C5   H5    single    0.930  0.020  1.080
 I84  C6   H6    single    0.930  0.020  1.080
 I84  C11  H111  single    0.970  0.020  1.090
 I84  C11  H112  single    0.970  0.020  1.090
 I84  C11  H113  single    0.970  0.020  1.090
 I84  C15  C16   single    1.520  0.020  1.520
 I84  C15  H151  single    0.970  0.020  1.090
 I84  C15  H152  single    0.970  0.020  1.090
 I84  C16  N19   single    1.363  0.020  1.363
 I84  C16  O21   double    1.213  0.020  1.213
 I84  N19  C20   single    1.390  0.020  1.390
 I84  N19  H19   single    0.860  0.020  1.020
 I84  C20  C22   aromatic  1.389  0.020  1.389
 I84  C20  C26   aromatic  1.393  0.020  1.393
 I84  C22  C23   aromatic  1.394  0.020  1.394
 I84  C22  H22   single    0.930  0.020  1.080
 I84  C23  C24   aromatic  1.405  0.020  1.405
 I84  C23  C33   single    1.507  0.020  1.507
 I84  C24  C25   aromatic  1.411  0.020  1.411
 I84  C24  S37   single    1.783  0.020  1.783
 I84  C25  C26   aromatic  1.383  0.020  1.383
 I84  C25  C29   single    1.504  0.020  1.504
 I84  C26  H26   single    0.930  0.020  1.080
 I84  C29  H291  single    0.970  0.020  1.090
 I84  C29  H292  single    0.970  0.020  1.090
 I84  C29  H293  single    0.970  0.020  1.090
 I84  C33  H331  single    0.970  0.020  1.090
 I84  C33  H332  single    0.970  0.020  1.090
 I84  C33  H333  single    0.970  0.020  1.090
 I84  S37  N38   single    1.639  0.020  1.639
 I84  S37  O45   double    1.458  0.020  1.458
 I84  S37  O46   double    1.458  0.020  1.458
 I84  N38  C39   single    1.453  0.020  1.453
 I84  N38  H38   single    0.890  0.020  1.040
 I84  C39  C40   single    1.547  0.020  1.547
 I84  C39  H391  single    0.970  0.020  1.090
 I84  C39  H392  single    0.970  0.020  1.090
 I84  C40  O43   deloc     1.241  0.020  1.241
 I84  C40  O44   deloc     1.245  0.020  1.245

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
 I84  H1    C1   C6    119.49  3.000
 I84  H1    C1   C2    119.06  3.000
 I84  C6    C1   C2    121.45  3.000
 I84  C11   C2   C3    121.25  3.000
 I84  C11   C2   C1    120.07  3.000
 I84  C3    C2   C1    118.68  3.000
 I84  C15   C3   C4    119.54  3.000
 I84  C15   C3   C2    120.90  3.000
 I84  C4    C3   C2    119.56  3.000
 I84  H4    C4   C5    119.51  3.000
 I84  H4    C4   C3    119.25  3.000
 I84  C5    C4   C3    121.24  3.000
 I84  H5    C5   C6    120.54  3.000
 I84  H5    C5   C4    120.07  3.000
 I84  C6    C5   C4    119.39  3.000
 I84  H6    C6   C5    120.42  3.000
 I84  H6    C6   C1    119.91  3.000
 I84  C5    C6   C1    119.67  3.000
 I84  H113  C11  H112  107.36  3.000
 I84  H113  C11  H111  107.43  3.000
 I84  H112  C11  H111  107.02  3.000
 I84  H113  C11  C2    111.00  3.000
 I84  H112  C11  C2    111.98  3.000
 I84  H111  C11  C2    111.79  3.000
 I84  H152  C15  H151  105.57  3.000
 I84  H152  C15  C16   107.17  3.000
 I84  H151  C15  C16   109.26  3.000
 I84  H152  C15  C3    110.20  3.000
 I84  H151  C15  C3    111.43  3.000
 I84  C16   C15  C3    112.85  3.000
 I84  O21   C16  N19   124.17  3.000
 I84  O21   C16  C15   123.02  3.000
 I84  N19   C16  C15   112.80  3.000
 I84  H19   N19  C20   114.72  3.000
 I84  H19   N19  C16   115.64  3.000
 I84  C20   N19  C16   129.62  3.000
 I84  C26   C20  C22   118.57  3.000
 I84  C26   C20  N19   116.71  3.000
 I84  C22   C20  N19   124.71  3.000
 I84  H22   C22  C23   118.24  3.000
 I84  H22   C22  C20   120.32  3.000
 I84  C23   C22  C20   121.44  3.000
 I84  C33   C23  C24   125.95  3.000
 I84  C33   C23  C22   115.23  3.000
 I84  C24   C23  C22   118.81  3.000
 I84  S37   C24  C25   117.56  3.000
 I84  S37   C24  C23   121.84  3.000
 I84  C25   C24  C23   120.59  3.000
 I84  C29   C25  C26   116.52  3.000
 I84  C29   C25  C24   125.12  3.000
 I84  C26   C25  C24   118.36  3.000
 I84  H26   C26  C25   118.58  3.000
 I84  H26   C26  C20   119.24  3.000
 I84  C25   C26  C20   122.18  3.000
 I84  H293  C29  H292  107.85  3.000
 I84  H293  C29  H291  107.56  3.000
 I84  H292  C29  H291  107.71  3.000
 I84  H293  C29  C25   112.28  3.000
 I84  H292  C29  C25   109.51  3.000
 I84  H291  C29  C25   111.74  3.000
 I84  H333  C33  H332  107.65  3.000
 I84  H333  C33  H331  107.71  3.000
 I84  H332  C33  H331  107.49  3.000
 I84  H333  C33  C23   109.14  3.000
 I84  H332  C33  C23   112.59  3.000
 I84  H331  C33  C23   112.04  3.000
 I84  O46   S37  O45   115.90  3.000
 I84  O46   S37  N38   106.56  3.000
 I84  O45   S37  N38   112.19  3.000
 I84  O46   S37  C24   109.91  3.000
 I84  O45   S37  C24   109.61  3.000
 I84  N38   S37  C24   101.71  3.000
 I84  H38   N38  C39   111.37  3.000
 I84  H38   N38  S37   113.45  3.000
 I84  C39   N38  S37   119.64  3.000
 I84  H392  C39  H391  107.29  3.000
 I84  H392  C39  C40   107.41  3.000
 I84  H391  C39  C40   109.92  3.000
 I84  H392  C39  N38   112.30  3.000
 I84  H391  C39  N38   110.13  3.000
 I84  C40   C39  N38   109.72  3.000
 I84  O44   C40  O43   128.10  3.000
 I84  O44   C40  C39   116.50  3.000
 I84  O43   C40  C39   115.37  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
 I84  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 I84  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 I84  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 I84  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 I84  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 I84  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 I84  CONST_07  C24   C23  C22  C20     0.00   0.0  0
 I84  CONST_08  C24   C25  C26  C20     0.00   0.0  0
 I84  CONST_09  C25   C26  C20  C22     0.00   0.0  0
 I84  CONST_10  C25   C24  C23  C22     0.00   0.0  0
 I84  CONST_11  C26   C20  C22  C23     0.00   0.0  0
 I84  CONST_12  C26   C25  C24  C23     0.00   0.0  0
 I84  CONST_13  C15   C3   C2   C1    180.00   0.0  0
 I84  CONST_14  C11   C2   C3   C4    180.00   0.0  0
 I84  CONST_15  C15   C3   C4   C5    180.00   0.0  0
 I84  CONST_16  C11   C2   C1   C6    180.00   0.0  0
 I84  CONST_17  C23   C22  C20  N19   180.00   0.0  0
 I84  CONST_18  C25   C26  C20  N19   180.00   0.0  0
 I84  CONST_19  C33   C23  C22  C20   180.00   0.0  0
 I84  CONST_20  C29   C25  C26  C20   180.00   0.0  0
 I84  CONST_21  S37   C24  C23  C22   180.00   0.0  0
 I84  CONST_22  C29   C25  C24  C23   180.00   0.0  0
 I84  CONST_23  C33   C23  C24  C25   180.00   0.0  0
 I84  CONST_24  S37   C24  C25  C26   180.00   0.0  0
 I84  CONST_25  H5    C5   C6   C1    180.00   0.0  0
 I84  CONST_26  H6    C6   C1   C2    180.00   0.0  0
 I84  CONST_27  H4    C4   C3   C2    180.00   0.0  0
 I84  CONST_28  H1    C1   C2   C3    180.00   0.0  0
 I84  CONST_29  H26   C26  C20  C22   180.00   0.0  0
 I84  CONST_30  H22   C22  C23  C24   180.00   0.0  0
 I84  CONST_31  C22   C20  N19  C16     0.00   0.0  0
 I84  CONST_32  C26   C20  N19  C16   180.00   0.0  0
 I84  CONST_33  H19   N19  C20  C22   180.00   0.0  0
 I84  CONST_34  C20   N19  C16  C15   180.00   0.0  0
 I84  CONST_35  O21   C16  N19  C20     0.00   0.0  0
 I84  Var_01    C16   C15  C3   C2    -80.59  30.0  2
 I84  Var_02    N38   S37  C24  C23  -107.67  30.0  2
 I84  Var_03    H111  C11  C2   C1    119.94  30.0  2
 I84  Var_04    H331  C33  C23  C22   112.76  30.0  2
 I84  Var_05    H291  C29  C25  C24    73.14  30.0  2
 I84  Var_06    N19   C16  C15  C3    171.74  30.0  3
 I84  Var_07    C39   N38  S37  C24    72.94  30.0  3
 I84  Var_08    C40   C39  N38  S37   159.15  30.0  3
 I84  Var_09    O43   C40  C39  N38   167.09  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
 I84  plan-1  C1   0.020
 I84  plan-1  C2   0.020
 I84  plan-1  C3   0.020
 I84  plan-1  C4   0.020
 I84  plan-1  C5   0.020
 I84  plan-1  C6   0.020
 I84  plan-1  C11  0.020
 I84  plan-1  C15  0.020
 I84  plan-1  H1   0.020
 I84  plan-1  H4   0.020
 I84  plan-1  H5   0.020
 I84  plan-1  H6   0.020
 I84  plan-2  N19  0.020
 I84  plan-2  C20  0.020
 I84  plan-2  C22  0.020
 I84  plan-2  C23  0.020
 I84  plan-2  C24  0.020
 I84  plan-2  C25  0.020
 I84  plan-2  C26  0.020
 I84  plan-2  C29  0.020
 I84  plan-2  C33  0.020
 I84  plan-2  S37  0.020
 I84  plan-2  H22  0.020
 I84  plan-2  H26  0.020
 I84  plan-3  C15  0.020
 I84  plan-3  C16  0.020
 I84  plan-3  N19  0.020
 I84  plan-3  C20  0.020
 I84  plan-3  O21  0.020
 I84  plan-3  H19  0.020
 I84  plan-4  C39  0.020
 I84  plan-4  C40  0.020
 I84  plan-4  O43  0.020
 I84  plan-4  O44  0.020

