# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 15:10:48 2020
#   Inital geometry file: a 97 line input string
#   Ligand name: N-[2-(diethylamino)ethyl]-1-(4-fluorophenyl)methanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CC)CCN[S](=O)(=O)Cc1ccc(F)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
 A36  A36  N-[2-(diethylamino)ethyl]-1-(4-fluorophenyl)methanesulfonamide  ligand  40  19  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A36
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
 A36  S     S  S     0   1.362   0.3677   1.0215   0.4438
 A36  N1    N  NC1   0  -0.732  -1.1864   1.3433   0.0353
 A36  O1    O  OS    0  -0.667   1.0026   2.3004   0.7220
 A36  C2    C  CR16  0  -0.262   2.9069  -1.2776  -0.1614
 A36  N2    N  NT    0  -0.418  -4.4849  -0.3853  -0.1303
 A36  O2    O  OS    0  -0.665   0.3476  -0.0031   1.4776
 A36  C3    C  CR6   0   0.106   2.5827  -0.0309  -0.6891
 A36  C4    C  CH2   0  -0.712   1.1634   0.3120  -1.0105
 A36  C6    C  CH3   0  -0.663  -6.0428   0.9081  -1.5638
 A36  C7    C  CR16  0  -0.261   3.5928   0.9087  -0.8742
 A36  C8    C  CR16  0  -0.399   4.9086   0.6122  -0.5529
 A36  C9    C  CR6   0   0.522   5.1944  -0.6361  -0.0345
 A36  C10   C  CR16  0  -0.399   4.2169  -1.5921   0.1654
 A36  C11   C  CH2   0  -0.294  -2.1172   0.2621  -0.2755
 A36  C12   C  CH2   0  -0.279  -3.5134   0.6371   0.2066
 A36  C13   C  CH2   0  -0.287  -4.4381  -1.5078   0.7974
 A36  C15   C  CH2   0  -0.288  -5.8285   0.1657  -0.2547
 A36  C14   C  CH3   0  -0.665  -4.9904  -2.7911   0.1990
 A36  F01   F  F     0  -0.313   6.4645  -0.9334   0.2795
 A36  H1    H  HNC1  0   0.417  -1.2668   2.1580  -0.5633
 A36  H41C  H  HCH2  0   0.323   0.5809  -0.5650  -1.2989
 A36  H42C  H  HCH2  0   0.323   1.0835   1.0572  -1.8030
 A36  H111  H  HCH2  0   0.247  -2.1422   0.0556  -1.3479
 A36  H112  H  HCH2  0   0.253  -1.7740  -0.6437   0.2238
 A36  H2    H  HCR6  0   0.269   2.1340  -2.0206  -0.0128
 A36  H10   H  HCR6  0   0.284   4.4728  -2.5626   0.5691
 A36  H121  H  HCH2  0   0.239  -3.7979   1.5714  -0.2820
 A36  H122  H  HCH2  0   0.210  -3.4812   0.8494   1.2866
 A36  H131  H  HCH2  0   0.228  -3.3975  -1.6892   1.0729
 A36  H132  H  HCH2  0   0.199  -4.9592  -1.2693   1.7387
 A36  H151  H  HCH2  0   0.232  -6.5444  -0.6560  -0.2060
 A36  H152  H  HCH2  0   0.198  -6.0682   0.8263   0.5944
 A36  H7    H  HCR6  0   0.269   3.3557   1.8817  -1.2846
 A36  H61C  H  HCH3  0   0.226  -7.0579   1.3035  -1.6125
 A36  H62C  H  HCH3  0   0.222  -5.3606   1.7516  -1.6776
 A36  H63C  H  HCH3  0   0.221  -5.8969   0.2408  -2.4137
 A36  H8    H  HCR6  0   0.283   5.6958   1.3392  -0.7021
 A36  H141  H  HCH3  0   0.222  -4.4211  -3.0769  -0.6860
 A36  H142  H  HCH3  0   0.226  -4.9237  -3.6043   0.9222
 A36  H143  H  HCH3  0   0.224  -6.0375  -2.7009  -0.0919

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
 A36  S    N1    single    1.639  0.020  1.639
 A36  S    O1    double    1.455  0.020  1.455
 A36  S    O2    double    1.456  0.020  1.456
 A36  S    C4    single    1.803  0.020  1.803
 A36  N1   C11   single    1.460  0.020  1.460
 A36  C2   C3    aromatic  1.392  0.020  1.392
 A36  C2   C10   aromatic  1.386  0.020  1.386
 A36  N2   C12   single    1.450  0.020  1.450
 A36  N2   C13   single    1.457  0.020  1.457
 A36  N2   C15   single    1.457  0.020  1.457
 A36  C3   C4    single    1.495  0.020  1.495
 A36  C3   C7    aromatic  1.392  0.020  1.392
 A36  C6   C15   single    1.520  0.020  1.520
 A36  C7   C8    aromatic  1.387  0.020  1.387
 A36  C8   C9    aromatic  1.382  0.020  1.382
 A36  C9   C10   aromatic  1.382  0.020  1.382
 A36  C9   F01   single    1.342  0.020  1.342
 A36  C11  C12   single    1.524  0.020  1.524
 A36  C13  C14   single    1.520  0.020  1.520
 A36  N1   H1    single    0.890  0.020  1.040
 A36  C4   H41C  single    0.970  0.020  1.090
 A36  C4   H42C  single    0.970  0.020  1.090
 A36  C11  H111  single    0.970  0.020  1.090
 A36  C11  H112  single    0.970  0.020  1.090
 A36  C2   H2    single    0.930  0.020  1.080
 A36  C10  H10   single    0.930  0.020  1.080
 A36  C12  H121  single    0.970  0.020  1.090
 A36  C12  H122  single    0.970  0.020  1.090
 A36  C13  H131  single    0.970  0.020  1.090
 A36  C13  H132  single    0.970  0.020  1.090
 A36  C15  H151  single    0.970  0.020  1.090
 A36  C15  H152  single    0.970  0.020  1.090
 A36  C7   H7    single    0.930  0.020  1.080
 A36  C6   H61C  single    0.970  0.020  1.090
 A36  C6   H62C  single    0.970  0.020  1.090
 A36  C6   H63C  single    0.970  0.020  1.090
 A36  C8   H8    single    0.930  0.020  1.080
 A36  C14  H141  single    0.970  0.020  1.090
 A36  C14  H142  single    0.970  0.020  1.090
 A36  C14  H143  single    0.970  0.020  1.090

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
 A36  C4    S    O2    107.57  3.000
 A36  C4    S    O1    107.91  3.000
 A36  O2    S    O1    119.28  3.000
 A36  C4    S    N1    107.14  3.000
 A36  O2    S    N1    107.58  3.000
 A36  O1    S    N1    106.80  3.000
 A36  H1    N1   C11   114.75  3.000
 A36  H1    N1   S     112.33  3.000
 A36  C11   N1   S     120.81  3.000
 A36  H2    C2   C10   119.13  3.000
 A36  H2    C2   C3    120.03  3.000
 A36  C10   C2   C3    120.84  3.000
 A36  C15   N2   C13   112.04  3.000
 A36  C15   N2   C12   111.77  3.000
 A36  C13   N2   C12   111.95  3.000
 A36  C7    C3   C4    120.37  3.000
 A36  C7    C3   C2    119.08  3.000
 A36  C4    C3   C2    120.53  3.000
 A36  H42C  C4   H41C  108.53  3.000
 A36  H42C  C4   C3    112.48  3.000
 A36  H41C  C4   C3    112.28  3.000
 A36  H42C  C4   S     106.55  3.000
 A36  H41C  C4   S     107.08  3.000
 A36  C3    C4   S     109.62  3.000
 A36  H63C  C6   H62C  107.95  3.000
 A36  H63C  C6   H61C  108.16  3.000
 A36  H62C  C6   H61C  107.28  3.000
 A36  H63C  C6   C15   110.71  3.000
 A36  H62C  C6   C15   112.29  3.000
 A36  H61C  C6   C15   110.29  3.000
 A36  H7    C7   C8    119.21  3.000
 A36  H7    C7   C3    119.89  3.000
 A36  C8    C7   C3    120.90  3.000
 A36  H8    C8   C9    120.56  3.000
 A36  H8    C8   C7    120.99  3.000
 A36  C9    C8   C7    118.45  3.000
 A36  F01   C9   C10   118.85  3.000
 A36  F01   C9   C8    118.93  3.000
 A36  C10   C9   C8    122.22  3.000
 A36  H10   C10  C9    120.49  3.000
 A36  H10   C10  C2    121.00  3.000
 A36  C9    C10  C2    118.52  3.000
 A36  H112  C11  H111  107.45  3.000
 A36  H112  C11  C12   110.37  3.000
 A36  H111  C11  C12   109.64  3.000
 A36  H112  C11  N1    108.49  3.000
 A36  H111  C11  N1    111.32  3.000
 A36  C12   C11  N1    109.54  3.000
 A36  H122  C12  H121  106.36  3.000
 A36  H122  C12  C11   109.32  3.000
 A36  H121  C12  C11   107.92  3.000
 A36  H122  C12  N2    112.54  3.000
 A36  H121  C12  N2    108.95  3.000
 A36  C11   C12  N2    111.52  3.000
 A36  H132  C13  H131  105.73  3.000
 A36  H132  C13  C14   110.32  3.000
 A36  H131  C13  C14   107.79  3.000
 A36  H132  C13  N2    111.22  3.000
 A36  H131  C13  N2    108.62  3.000
 A36  C14   C13  N2    112.84  3.000
 A36  H152  C15  H151  105.92  3.000
 A36  H152  C15  C6    109.88  3.000
 A36  H151  C15  C6    108.28  3.000
 A36  H152  C15  N2    111.19  3.000
 A36  H151  C15  N2    108.44  3.000
 A36  C6    C15  N2    112.84  3.000
 A36  H143  C14  H142  107.30  3.000
 A36  H143  C14  H141  107.85  3.000
 A36  H142  C14  H141  108.11  3.000
 A36  H143  C14  C13   112.59  3.000
 A36  H142  C14  C13   110.27  3.000
 A36  H141  C14  C13   110.56  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
 A36  CONST_01  C8    C7   C3   C2      0.00   0.0  0
 A36  CONST_02  C8    C9   C10  C2      0.00   0.0  0
 A36  CONST_03  C9    C10  C2   C3      0.00   0.0  0
 A36  CONST_04  C9    C8   C7   C3      0.00   0.0  0
 A36  CONST_05  C10   C2   C3   C7      0.00   0.0  0
 A36  CONST_06  C10   C9   C8   C7      0.00   0.0  0
 A36  CONST_07  F01   C9   C10  C2    180.00   0.0  0
 A36  CONST_08  C10   C2   C3   C4    180.00   0.0  0
 A36  CONST_09  C8    C7   C3   C4    180.00   0.0  0
 A36  CONST_10  F01   C9   C8   C7    180.00   0.0  0
 A36  CONST_11  H7    C7   C3   C2    180.00   0.0  0
 A36  CONST_12  H10   C10  C2   C3    180.00   0.0  0
 A36  CONST_13  H8    C8   C7   C3    180.00   0.0  0
 A36  CONST_14  H2    C2   C3   C7    180.00   0.0  0
 A36  Var_01    C2    C3   C4   S      88.50  30.0  2
 A36  Var_02    C3    C4   S    N1   -178.80  30.0  3
 A36  Var_03    C12   C11  N1   S     145.49  30.0  3
 A36  Var_04    N2    C12  C11  N1    177.63  30.0  3
 A36  Var_05    C11   N1   S    O1   -178.49  30.0  3
 A36  Var_06    C12   N2   C15  C6     76.92  30.0  3
 A36  Var_07    C14   C13  N2   C12  -156.72  30.0  3
 A36  Var_08    H141  C14  C13  N2     59.78  30.0  3
 A36  Var_09    H61C  C6   C15  N2   -179.90  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
 A36  plan-1  C2   0.020
 A36  plan-1  C3   0.020
 A36  plan-1  C4   0.020
 A36  plan-1  C7   0.020
 A36  plan-1  C8   0.020
 A36  plan-1  C9   0.020
 A36  plan-1  C10  0.020
 A36  plan-1  F01  0.020
 A36  plan-1  H2   0.020
 A36  plan-1  H10  0.020
 A36  plan-1  H7   0.020
 A36  plan-1  H8   0.020

