# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 08:57:45 2020
#   Inital geometry file: a 100 line input string
#   Ligand name: N-{2-[7-(methylsulfamoyl)naphthalen-1-yl]ethyl}acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN[S](=O)(=O)c1ccc2cccc(CCNC(C)=O)c2c1
#
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
 695  695  N-{2-[7-(methylsulfamoyl)naphthalen-1-yl]ethyl}acetamide  ligand  39  21  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_695
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
 695  C1    C  CR6   0   0.124  -1.2061  -1.7897   0.6222
 695  N1    N  NC1   0  -0.707   3.2679   1.9620   1.2047
 695  O1    O  OS    0  -0.655   1.3345   2.6919  -0.1614
 695  S1    S  S     0   1.372   2.4717   1.7888  -0.2225
 695  C2    C  CR16  0  -0.326  -1.6131  -3.0993   0.5854
 695  N2    N  NH1   0  -0.636  -3.7740   0.9693   0.4666
 695  O2    O  OS    0  -0.656   3.4608   1.9286  -1.2788
 695  C3    C  CR16  0  -0.232  -0.7769  -4.1234   0.1001
 695  O3    O  O     0  -0.511  -4.5752   1.5695  -1.5469
 695  C4    C  CR16  0  -0.329   0.4783  -3.8329  -0.3534
 695  C5    C  CR66  0   0.128   0.9463  -2.5001  -0.3344
 695  C6    C  CR66  0   0.110   0.1031  -1.4670   0.1589
 695  C7    C  CR16  0  -0.324   0.6014  -0.1443   0.1700
 695  C8    C  CR6   0  -0.208   1.8624   0.1238  -0.2896
 695  C9    C  CR16  0  -0.244   2.7005  -0.8928  -0.7910
 695  C10   C  CR16  0  -0.303   2.2416  -2.1783  -0.8026
 695  C13   C  CH3   0  -0.530   4.4513   1.1528   1.4627
 695  C16   C  CH2   0  -0.606  -2.1538  -0.7307   1.1118
 695  C17   C  CH2   0  -0.230  -2.8566  -0.0252  -0.0451
 695  C19   C  C     0   0.523  -4.5689   1.7008  -0.3291
 695  C20   C  CH3   0  -0.777  -5.4523   2.7017   0.3725
 695  HN1   H  HNC1  0   0.415   2.6272   2.0149   1.9890
 695  H2    H  HCR6  0   0.260  -2.6041  -3.3557   0.9399
 695  HN2   H  HNH1  0   0.404  -3.8012   1.1270   1.4606
 695  H3    H  HCR6  0   0.266  -1.1372  -5.1436   0.0913
 695  H4    H  HCR6  0   0.263   1.1262  -4.6152  -0.7286
 695  H7    H  HCR6  0   0.275  -0.0155   0.6610   0.5452
 695  H9    H  HCR6  0   0.284   3.6872  -0.6626  -1.1679
 695  H10   H  HCR6  0   0.269   2.8731  -2.9716  -1.1830
 695  H13   H  HCH3  0   0.260   5.1640   1.2644   0.6500
 695  H13A  H  HCH3  0   0.272   4.9164   1.5289   2.3705
 695  H13B  H  HCH3  0   0.240   4.2298   0.0921   1.6032
 695  H16   H  HCH2  0   0.279  -2.9070  -1.2002   1.7481
 695  H16A  H  HCH2  0   0.264  -1.6367   0.0019   1.7372
 695  H17   H  HCH2  0   0.247  -3.3971  -0.7622  -0.6440
 695  H17A  H  HCH2  0   0.240  -2.1262   0.4459  -0.7089
 695  H20   H  HCH3  0   0.266  -5.1937   3.7070   0.0396
 695  H20A  H  HCH3  0   0.265  -6.4916   2.5263   0.0967
 695  H20B  H  HCH3  0   0.248  -5.3718   2.6692   1.4573

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
 695  C1   C2    aromatic  1.372  0.020  1.372
 695  C1   C6    aromatic  1.426  0.020  1.426
 695  C1   C16   single    1.503  0.020  1.503
 695  N1   S1    single    1.643  0.020  1.643
 695  N1   C13   single    1.457  0.020  1.457
 695  O1   S1    double    1.453  0.020  1.453
 695  S1   O2    double    1.454  0.020  1.454
 695  S1   C8    single    1.774  0.020  1.774
 695  C2   C3    aromatic  1.408  0.020  1.408
 695  N2   C17   single    1.447  0.020  1.447
 695  N2   C19   single    1.342  0.020  1.342
 695  C3   C4    aromatic  1.366  0.020  1.366
 695  O3   C19   double    1.225  0.020  1.225
 695  C4   C5    aromatic  1.413  0.020  1.413
 695  C5   C6    aromatic  1.422  0.020  1.422
 695  C5   C10   aromatic  1.414  0.020  1.414
 695  C6   C7    aromatic  1.413  0.020  1.413
 695  C7   C8    aromatic  1.369  0.020  1.369
 695  C8   C9    aromatic  1.410  0.020  1.410
 695  C9   C10   aromatic  1.365  0.020  1.365
 695  C16  C17   single    1.526  0.020  1.526
 695  C19  C20   single    1.508  0.020  1.508
 695  N1   HN1   single    0.890  0.020  1.040
 695  C2   H2    single    0.930  0.020  1.080
 695  N2   HN2   single    0.860  0.020  1.020
 695  C3   H3    single    0.930  0.020  1.080
 695  C4   H4    single    0.930  0.020  1.080
 695  C7   H7    single    0.930  0.020  1.080
 695  C9   H9    single    0.930  0.020  1.080
 695  C10  H10   single    0.930  0.020  1.080
 695  C13  H13   single    0.970  0.020  1.090
 695  C13  H13A  single    0.970  0.020  1.090
 695  C13  H13B  single    0.970  0.020  1.090
 695  C16  H16   single    0.970  0.020  1.090
 695  C16  H16A  single    0.970  0.020  1.090
 695  C17  H17   single    0.970  0.020  1.090
 695  C17  H17A  single    0.970  0.020  1.090
 695  C20  H20   single    0.970  0.020  1.090
 695  C20  H20A  single    0.970  0.020  1.090
 695  C20  H20B  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
 695  C16   C1   C6    121.69  3.000
 695  C16   C1   C2    119.61  3.000
 695  C6    C1   C2    118.67  3.000
 695  HN1   N1   C13   113.90  3.000
 695  HN1   N1   S1    111.78  3.000
 695  C13   N1   S1    119.27  3.000
 695  C8    S1   O2    107.24  3.000
 695  C8    S1   O1    108.42  3.000
 695  O2    S1   O1    120.21  3.000
 695  C8    S1   N1    107.35  3.000
 695  O2    S1   N1    106.93  3.000
 695  O1    S1   N1    106.09  3.000
 695  H2    C2   C3    118.93  3.000
 695  H2    C2   C1    119.25  3.000
 695  C3    C2   C1    121.82  3.000
 695  HN2   N2   C19   118.95  3.000
 695  HN2   N2   C17   118.30  3.000
 695  C19   N2   C17   122.74  3.000
 695  H3    C3   C4    120.26  3.000
 695  H3    C3   C2    119.39  3.000
 695  C4    C3   C2    120.35  3.000
 695  H4    C4   C5    119.21  3.000
 695  H4    C4   C3    120.75  3.000
 695  C5    C4   C3    120.04  3.000
 695  C10   C5   C6    119.52  3.000
 695  C10   C5   C4    120.90  3.000
 695  C6    C5   C4    119.58  3.000
 695  C7    C6   C5    118.26  3.000
 695  C7    C6   C1    122.21  3.000
 695  C5    C6   C1    119.53  3.000
 695  H7    C7   C8    119.74  3.000
 695  H7    C7   C6    119.89  3.000
 695  C8    C7   C6    120.37  3.000
 695  C9    C8   C7    121.73  3.000
 695  C9    C8   S1    119.08  3.000
 695  C7    C8   S1    119.18  3.000
 695  H9    C9   C10   120.30  3.000
 695  H9    C9   C8    120.86  3.000
 695  C10   C9   C8    118.84  3.000
 695  H10   C10  C9    119.79  3.000
 695  H10   C10  C5    118.92  3.000
 695  C9    C10  C5    121.29  3.000
 695  H13B  C13  H13A  108.37  3.000
 695  H13B  C13  H13   109.20  3.000
 695  H13A  C13  H13   107.96  3.000
 695  H13B  C13  N1    113.42  3.000
 695  H13A  C13  N1    107.66  3.000
 695  H13   C13  N1    110.08  3.000
 695  H16A  C16  H16   106.31  3.000
 695  H16A  C16  C17   109.98  3.000
 695  H16   C16  C17   108.83  3.000
 695  H16A  C16  C1    111.11  3.000
 695  H16   C16  C1    108.77  3.000
 695  C17   C16  C1    111.66  3.000
 695  H17A  C17  H17   106.75  3.000
 695  H17A  C17  C16   110.59  3.000
 695  H17   C17  C16   109.36  3.000
 695  H17A  C17  N2    110.00  3.000
 695  H17   C17  N2    110.11  3.000
 695  C16   C17  N2    109.98  3.000
 695  C20   C19  O3    122.05  3.000
 695  C20   C19  N2    115.66  3.000
 695  O3    C19  N2    122.29  3.000
 695  H20B  C20  H20A  108.55  3.000
 695  H20B  C20  H20   108.33  3.000
 695  H20A  C20  H20   107.30  3.000
 695  H20B  C20  C19   113.61  3.000
 695  H20A  C20  C19   109.52  3.000
 695  H20   C20  C19   109.33  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
 695  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 695  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 695  CONST_03  C10  C5   C6   C1    180.00   0.0  0
 695  CONST_04  C8   C7   C6   C1    180.00   0.0  0
 695  CONST_05  C5   C6   C1   C2      0.00   0.0  0
 695  CONST_06  C7   C6   C1   C2    180.00   0.0  0
 695  CONST_07  C5   C4   C3   C2      0.00   0.0  0
 695  CONST_08  C6   C1   C2   C3      0.00   0.0  0
 695  CONST_09  C6   C5   C4   C3      0.00   0.0  0
 695  CONST_10  C10  C5   C4   C3    180.00   0.0  0
 695  CONST_11  C7   C6   C5   C4    180.00   0.0  0
 695  CONST_12  C9   C10  C5   C4    180.00   0.0  0
 695  CONST_13  C8   C7   C6   C5      0.00   0.0  0
 695  CONST_14  C8   C9   C10  C5      0.00   0.0  0
 695  CONST_15  C9   C10  C5   C6      0.00   0.0  0
 695  CONST_16  C9   C8   C7   C6      0.00   0.0  0
 695  CONST_17  C10  C5   C6   C7      0.00   0.0  0
 695  CONST_18  C10  C9   C8   C7      0.00   0.0  0
 695  CONST_19  C6   C7   C8   S1    180.00   0.0  0
 695  CONST_20  C10  C9   C8   S1    180.00   0.0  0
 695  CONST_21  C16  C1   C2   C3    180.00   0.0  0
 695  CONST_22  C16  C1   C6   C5    180.00   0.0  0
 695  CONST_23  C16  C1   C6   C7      0.00   0.0  0
 695  CONST_24  H3   C3   C2   C1    180.00   0.0  0
 695  CONST_25  H7   C7   C6   C1      0.00   0.0  0
 695  CONST_26  H4   C4   C3   C2    180.00   0.0  0
 695  CONST_27  H2   C2   C3   C4    180.00   0.0  0
 695  CONST_28  H10  C10  C5   C4      0.00   0.0  0
 695  CONST_29  H9   C9   C10  C5    180.00   0.0  0
 695  CONST_30  C17  N2   C19  O3      0.00   0.0  0
 695  CONST_31  C20  C19  N2   C17   180.00   0.0  0
 695  CONST_32  HN2  N2   C19  O3    180.00   0.0  0
 695  Var_01    C7   C8   S1   N1     92.06  30.0  2
 695  Var_02    C17  C16  C1   C2    -97.25  30.0  2
 695  Var_03    N2   C17  C16  C1    179.08  30.0  3
 695  Var_04    C13  N1   S1   C8     62.74  30.0  2
 695  Var_05    C19  N2   C17  C16  -177.04  30.0  2
 695  Var_06    H13  C13  N1   S1     53.38  30.0  3
 695  Var_07    H20  C20  C19  N2    118.05  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
 695  plan-1  C1   0.020
 695  plan-1  S1   0.020
 695  plan-1  C2   0.020
 695  plan-1  C3   0.020
 695  plan-1  C4   0.020
 695  plan-1  C5   0.020
 695  plan-1  C6   0.020
 695  plan-1  C7   0.020
 695  plan-1  C8   0.020
 695  plan-1  C9   0.020
 695  plan-1  C10  0.020
 695  plan-1  C16  0.020
 695  plan-1  H2   0.020
 695  plan-1  H3   0.020
 695  plan-1  H4   0.020
 695  plan-1  H7   0.020
 695  plan-1  H9   0.020
 695  plan-1  H10  0.020
 695  plan-2  N2   0.020
 695  plan-2  O3   0.020
 695  plan-2  C17  0.020
 695  plan-2  C19  0.020
 695  plan-2  C20  0.020
 695  plan-2  HN2  0.020

