# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 09:23:24 2020
#   Inital geometry file: a 110 line input string
#   Ligand name: N-[2-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)ethyl]-2-iodoacetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCNC(=O)CI
#
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
 420  420  N-[2-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)ethyl]-2-iodoacetamide  ligand  44  24  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_420
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
 420  C1    C  CH2   0  -0.731   4.2274  -0.0544  -1.3930
 420  C2    C  C     0   0.552   3.2517   0.4067  -0.3351
 420  O3    O  O     0  -0.481   3.3138   0.0009   0.8140
 420  N4    N  NH1   0  -0.619   2.3381   1.2884  -0.7655
 420  C5    C  CH2   0  -0.282   1.3260   1.8513   0.0961
 420  C6    C  CH2   0  -0.306   0.1242   0.9231   0.2516
 420  N7    N  NC1   0  -0.734  -0.8692   1.5091   1.1436
 420  S8    S  S     0   1.366  -2.1739   2.2821   0.5252
 420  O9    O  OS    0  -0.655  -2.9086   2.8375   1.6497
 420  O10   O  OS    0  -0.645  -1.6777   3.1768  -0.5080
 420  C11   C  CR6   0  -0.279  -3.1736   1.0470  -0.2797
 420  C12   C  CR16  0  -0.244  -3.2386   1.1044  -1.6475
 420  C13   C  CR16  0  -0.250  -3.9582   0.1322  -2.3591
 420  C14   C  CR16  0  -0.287  -4.6209  -0.8543  -1.6863
 420  C15   C  CR66  0   0.042  -4.6106  -0.9186  -0.2742
 420  C16   C  CR66  0   0.197  -3.8408   0.0263   0.4631
 420  C17   C  CR16  0  -0.380  -3.7493  -0.1256   1.8677
 420  C18   C  CR16  0  -0.229  -4.3724  -1.1736   2.4856
 420  C19   C  CR16  0  -0.342  -5.1644  -2.0850   1.7704
 420  C20   C  CR6   0   0.300  -5.3251  -1.9555   0.4110
 420  N21   N  NT    0  -0.491  -6.1343  -2.8167  -0.3416
 420  C22   C  CH3   0  -0.547  -6.3765  -4.1297   0.2169
 420  C23   C  CH3   0  -0.545  -7.3637  -2.2214  -0.8481
 420  I     I  I     0   0.003   6.1406   0.9063  -1.0520
 420  H11C  H  HCH2  0   0.328   4.4057  -1.1233  -1.3063
 420  H12C  H  HCH2  0   0.316   3.9332   0.1912  -2.4103
 420  H4    H  HNH1  0   0.413   2.3308   1.5563  -1.7360
 420  H51C  H  HCH2  0   0.255   1.7539   2.0638   1.0762
 420  H52C  H  HCH2  0   0.264   1.0092   2.7977  -0.3374
 420  H61C  H  HCH2  0   0.256  -0.3018   0.6904  -0.7283
 420  H62C  H  HCH2  0   0.275   0.4334  -0.0245   0.6888
 420  H7    H  HNC1  0   0.426  -1.0493   1.0023   2.0000
 420  H12   H  HCR6  0   0.289  -2.7262   1.8840  -2.1926
 420  H13   H  HCR6  0   0.272  -3.9701   0.1637  -3.4398
 420  H14   H  HCR6  0   0.280  -5.1443  -1.6197  -2.2419
 420  H17   H  HCR6  0   0.249  -3.2088   0.5780   2.4806
 420  H18   H  HCR6  0   0.267  -4.2812  -1.2877   3.5579
 420  H19   H  HCR6  0   0.271  -5.6697  -2.8722   2.3135
 420  H221  H  HCH3  0   0.212  -7.0629  -4.1261   1.0739
 420  H222  H  HCH3  0   0.250  -6.8194  -4.7606  -0.5543
 420  H223  H  HCH3  0   0.248  -5.4397  -4.5894   0.5297
 420  H231  H  HCH3  0   0.252  -7.1854  -1.2302  -1.2587
 420  H232  H  HCH3  0   0.242  -7.7702  -2.8459  -1.6439
 420  H233  H  HCH3  0   0.223  -8.1266  -2.1268  -0.0642

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
 420  C1   C2    single    1.511  0.020  1.511
 420  C1   I     single    2.168  0.020  2.168
 420  C2   O3    double    1.220  0.020  1.220
 420  C2   N4    single    1.341  0.020  1.341
 420  N4   C5    single    1.443  0.020  1.443
 420  C5   C6    single    1.526  0.020  1.526
 420  C6   N7    single    1.458  0.020  1.458
 420  N7   S8    single    1.638  0.020  1.638
 420  S8   O9    double    1.454  0.020  1.454
 420  S8   O10   double    1.454  0.020  1.454
 420  S8   C11   single    1.781  0.020  1.781
 420  C11  C12   aromatic  1.371  0.020  1.371
 420  C11  C16   aromatic  1.428  0.020  1.428
 420  C12  C13   aromatic  1.403  0.020  1.403
 420  C13  C14   aromatic  1.366  0.020  1.366
 420  C14  C15   aromatic  1.414  0.020  1.414
 420  C15  C16   aromatic  1.424  0.020  1.424
 420  C15  C20   aromatic  1.434  0.020  1.434
 420  C16  C17   aromatic  1.416  0.020  1.416
 420  C17  C18   aromatic  1.367  0.020  1.367
 420  C18  C19   aromatic  1.403  0.020  1.403
 420  C19  C20   aromatic  1.375  0.020  1.375
 420  C20  N21   single    1.401  0.020  1.401
 420  N21  C22   single    1.447  0.020  1.447
 420  N21  C23   single    1.457  0.020  1.457
 420  C1   H11C  single    0.970  0.020  1.090
 420  C1   H12C  single    0.970  0.020  1.090
 420  N4   H4    single    0.860  0.020  1.020
 420  C5   H51C  single    0.970  0.020  1.090
 420  C5   H52C  single    0.970  0.020  1.090
 420  C6   H61C  single    0.970  0.020  1.090
 420  C6   H62C  single    0.970  0.020  1.090
 420  N7   H7    single    0.890  0.020  1.040
 420  C12  H12   single    0.930  0.020  1.080
 420  C13  H13   single    0.930  0.020  1.080
 420  C14  H14   single    0.930  0.020  1.080
 420  C17  H17   single    0.930  0.020  1.080
 420  C18  H18   single    0.930  0.020  1.080
 420  C19  H19   single    0.930  0.020  1.080
 420  C22  H221  single    0.970  0.020  1.090
 420  C22  H222  single    0.970  0.020  1.090
 420  C22  H223  single    0.970  0.020  1.090
 420  C23  H231  single    0.970  0.020  1.090
 420  C23  H232  single    0.970  0.020  1.090
 420  C23  H233  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
 420  H12C  C1   H11C  109.95  3.000
 420  H12C  C1   I     106.61  3.000
 420  H11C  C1   I     106.17  3.000
 420  H12C  C1   C2    114.29  3.000
 420  H11C  C1   C2    110.49  3.000
 420  I     C1   C2    108.94  3.000
 420  N4    C2   O3    123.76  3.000
 420  N4    C2   C1    114.58  3.000
 420  O3    C2   C1    121.66  3.000
 420  H4    N4   C5    117.81  3.000
 420  H4    N4   C2    119.30  3.000
 420  C5    N4   C2    122.87  3.000
 420  H52C  C5   H51C  107.63  3.000
 420  H52C  C5   C6    109.89  3.000
 420  H51C  C5   C6    109.63  3.000
 420  H52C  C5   N4    107.79  3.000
 420  H51C  C5   N4    109.72  3.000
 420  C6    C5   N4    112.07  3.000
 420  H62C  C6   H61C  106.57  3.000
 420  H62C  C6   N7    107.32  3.000
 420  H61C  C6   N7    111.62  3.000
 420  H62C  C6   C5    110.28  3.000
 420  H61C  C6   C5    110.17  3.000
 420  N7    C6   C5    110.75  3.000
 420  H7    N7   S8    114.49  3.000
 420  H7    N7   C6    115.97  3.000
 420  S8    N7   C6    120.09  3.000
 420  C11   S8   O10   107.28  3.000
 420  C11   S8   O9    109.32  3.000
 420  O10   S8   O9    119.15  3.000
 420  C11   S8   N7    106.89  3.000
 420  O10   S8   N7    106.67  3.000
 420  O9    S8   N7    106.91  3.000
 420  C16   C11  C12   121.80  3.000
 420  C16   C11  S8    121.53  3.000
 420  C12   C11  S8    116.65  3.000
 420  H12   C12  C13   119.16  3.000
 420  H12   C12  C11   120.74  3.000
 420  C13   C12  C11   120.09  3.000
 420  H13   C13  C14   120.54  3.000
 420  H13   C13  C12   119.49  3.000
 420  C14   C13  C12   119.97  3.000
 420  H14   C14  C15   118.99  3.000
 420  H14   C14  C13   119.56  3.000
 420  C15   C14  C13   121.43  3.000
 420  C20   C15  C16   120.12  3.000
 420  C20   C15  C14   120.45  3.000
 420  C16   C15  C14   119.39  3.000
 420  C17   C16  C15   118.51  3.000
 420  C17   C16  C11   124.24  3.000
 420  C15   C16  C11   117.22  3.000
 420  H17   C17  C18   118.15  3.000
 420  H17   C17  C16   121.75  3.000
 420  C18   C17  C16   120.09  3.000
 420  H18   C18  C19   118.94  3.000
 420  H18   C18  C17   119.37  3.000
 420  C19   C18  C17   121.66  3.000
 420  H19   C19  C20   120.69  3.000
 420  H19   C19  C18   118.72  3.000
 420  C20   C19  C18   120.57  3.000
 420  N21   C20  C19   122.73  3.000
 420  N21   C20  C15   118.41  3.000
 420  C19   C20  C15   118.84  3.000
 420  C23   N21  C22   111.33  3.000
 420  C23   N21  C20   115.02  3.000
 420  C22   N21  C20   116.56  3.000
 420  H223  C22  H222  107.95  3.000
 420  H223  C22  H221  108.35  3.000
 420  H222  C22  H221  107.46  3.000
 420  H223  C22  N21   110.47  3.000
 420  H222  C22  N21   108.67  3.000
 420  H221  C22  N21   113.75  3.000
 420  H233  C23  H232  108.15  3.000
 420  H233  C23  H231  107.76  3.000
 420  H232  C23  H231  107.91  3.000
 420  H233  C23  N21   111.92  3.000
 420  H232  C23  N21   109.54  3.000
 420  H231  C23  N21   111.43  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
 420  CONST_01  C14   C13  C12  C11     0.00   0.0  0
 420  CONST_02  C14   C15  C16  C11     0.00   0.0  0
 420  CONST_03  C20   C15  C16  C11   180.00   0.0  0
 420  CONST_04  C18   C17  C16  C11   180.00   0.0  0
 420  CONST_05  C15   C16  C11  C12     0.00   0.0  0
 420  CONST_06  C17   C16  C11  C12   180.00   0.0  0
 420  CONST_07  C15   C14  C13  C12     0.00   0.0  0
 420  CONST_08  C16   C11  C12  C13     0.00   0.0  0
 420  CONST_09  C16   C15  C14  C13     0.00   0.0  0
 420  CONST_10  C20   C15  C14  C13   180.00   0.0  0
 420  CONST_11  C17   C16  C15  C14   180.00   0.0  0
 420  CONST_12  C19   C20  C15  C14   180.00   0.0  0
 420  CONST_13  C18   C17  C16  C15     0.00   0.0  0
 420  CONST_14  C18   C19  C20  C15     0.00   0.0  0
 420  CONST_15  C19   C20  C15  C16     0.00   0.0  0
 420  CONST_16  C19   C18  C17  C16     0.00   0.0  0
 420  CONST_17  C20   C15  C16  C17     0.00   0.0  0
 420  CONST_18  C20   C19  C18  C17     0.00   0.0  0
 420  CONST_19  C13   C12  C11  S8    180.00   0.0  0
 420  CONST_20  C15   C16  C11  S8    180.00   0.0  0
 420  CONST_21  C17   C16  C11  S8      0.00   0.0  0
 420  CONST_22  N21   C20  C15  C14     0.00   0.0  0
 420  CONST_23  N21   C20  C15  C16   180.00   0.0  0
 420  CONST_24  N21   C20  C19  C18   180.00   0.0  0
 420  CONST_25  H13   C13  C12  C11   180.00   0.0  0
 420  CONST_26  H17   C17  C16  C11     0.00   0.0  0
 420  CONST_27  H14   C14  C13  C12   180.00   0.0  0
 420  CONST_28  H12   C12  C13  C14   180.00   0.0  0
 420  CONST_29  H19   C19  C20  C15   180.00   0.0  0
 420  CONST_30  H18   C18  C17  C16   180.00   0.0  0
 420  CONST_35  C5    N4   C2   C1    180.00   0.0  0
 420  CONST_36  C5    N4   C2   O3      0.00   0.0  0
 420  CONST_37  H4    N4   C2   C1      0.00   0.0  0
 420  Var_01    C12   C11  S8   N7   -110.83  30.0  2
 420  Var_02    C11   S8   N7   C6     67.38  30.0  3
 420  Var_03    H221  C22  N21  C20    72.93  30.0  3
 420  Var_04    H231  C23  N21  C20    44.01  30.0  3
 420  Var_05    C6    C5   N4   C2    -82.62  30.0  3
 420  Var_06    I     C1   C2   O3    -74.44  30.0  2
 420  Var_07    N7    C6   C5   N4    179.06  30.0  3
 420  Var_08    S8    N7   C6   C5     98.82  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
 420  plan-1  S8   0.020
 420  plan-1  C11  0.020
 420  plan-1  C12  0.020
 420  plan-1  C13  0.020
 420  plan-1  C14  0.020
 420  plan-1  C15  0.020
 420  plan-1  C16  0.020
 420  plan-1  C17  0.020
 420  plan-1  C18  0.020
 420  plan-1  C19  0.020
 420  plan-1  C20  0.020
 420  plan-1  N21  0.020
 420  plan-1  H12  0.020
 420  plan-1  H13  0.020
 420  plan-1  H14  0.020
 420  plan-1  H17  0.020
 420  plan-1  H18  0.020
 420  plan-1  H19  0.020
 420  plan-2  C1   0.020
 420  plan-2  C2   0.020
 420  plan-2  O3   0.020
 420  plan-2  N4   0.020
 420  plan-2  C5   0.020
 420  plan-2  H4   0.020
 420  plan-3  C20  0.020
 420  plan-3  N21  0.020
 420  plan-3  C22  0.020
 420  plan-3  C23  0.020

