# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 11:58:15 2020
#   Inital geometry file: a 150 line input string
#   Ligand name: 11-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)undecanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCCCCCCCC(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
 11D  11D  '11-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)undecanoic acid'  ligand  64  30  .  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_11D
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
 11D  C1    C  CR16  0  -0.290    5.1510   1.0764  -1.7220
 11D  C2    C  CR66  0   0.044    4.9074   1.0087  -0.3312
 11D  C3    C  CR66  0   0.191    4.5620  -0.2420   0.2565
 11D  C4    C  CR6   0  -0.275    4.3637  -1.3451  -0.6269
 11D  C5    C  CR16  0  -0.243    4.5545  -1.2312  -1.9786
 11D  C6    C  CR16  0  -0.249    4.9834  -0.0133  -2.5279
 11D  C7    C  CR6   0   0.299    5.0564   2.1720   0.4918
 11D  C8    C  CR16  0  -0.340    4.9542   2.0373   1.8566
 11D  C9    C  CR16  0  -0.230    4.6667   0.7903   2.4326
 11D  C10   C  CR16  0  -0.381    4.4535  -0.3213   1.6655
 11D  N11   N  NT    0  -0.491    5.3348   3.3968  -0.1289
 11D  C12   C  CH3   0  -0.545    4.2215   3.9935  -0.8547
 11D  C13   C  CH3   0  -0.546    6.0294   4.3817   0.6722
 11D  S14   S  S     0   1.366    3.8096  -2.9292  -0.0290
 11D  O15   O  OS    0  -0.650    3.6134  -3.7818  -1.1901
 11D  O16   O  OS    0  -0.659    4.6879  -3.3845   1.0378
 11D  N17   N  NC1   0  -0.734    2.3278  -2.6919   0.6443
 11D  C18   C  CH2   0  -0.271    1.2799  -2.0799  -0.1732
 11D  C19   C  CH2   0  -0.444   -0.0410  -2.1065   0.5770
 11D  C20   C  CH2   0  -0.421   -1.1508  -1.4274  -0.2144
 11D  C21   C  CH2   0  -0.413   -2.4757  -1.3911   0.5361
 11D  C22   C  CH2   0  -0.413   -3.5805  -0.6842  -0.2381
 11D  C23   C  CH2   0  -0.413   -4.8917  -0.5960   0.5318
 11D  C24   C  CH2   0  -0.413   -5.9894   0.1339  -0.2311
 11D  C25   C  CH2   0  -0.415   -7.2847   0.2616   0.5596
 11D  C26   C  CH2   0  -0.418   -8.3705   1.0153  -0.1975
 11D  C27   C  CH2   0  -0.581   -9.6396   1.1541   0.6265
 11D  C28   C  C     0   0.550  -10.7432   1.8985  -0.0708
 11D  O29   O  O     0  -0.446  -10.6851   2.3464  -1.1892
 11D  O30   O  OH1   0  -0.599  -11.8233   2.0155   0.6979
 11D  H1    H  HCR6  0   0.280    5.5003   2.0062  -2.1480
 11D  H5    H  HCR6  0   0.289    4.3933  -2.0763  -2.6319
 11D  H6    H  HCR6  0   0.272    5.1784   0.0529  -3.5892
 11D  H8    H  HCR6  0   0.271    5.0768   2.8948   2.5044
 11D  H9    H  HCR6  0   0.267    4.5952   0.7141   3.5096
 11D  H10   H  HCR6  0   0.251    4.2485  -1.2556   2.1648
 11D  H12   H  HCH3  0   0.223    3.5061   4.4798  -0.1788
 11D  H12A  H  HCH3  0   0.242    4.5979   4.7460  -1.5485
 11D  H12B  H  HCH3  0   0.253    3.6773   3.2494  -1.4320
 11D  H13   H  HCH3  0   0.248    6.9005   3.9358   1.1510
 11D  H13A  H  HCH3  0   0.250    6.3776   5.1823   0.0190
 11D  H13B  H  HCH3  0   0.212    5.4038   4.8402   1.4494
 11D  HN17  H  HNC1  0   0.410    2.3860  -2.3109   1.5828
 11D  H18   H  HCH2  0   0.235    1.5340  -1.0477  -0.4416
 11D  H18A  H  HCH2  0   0.257    1.1906  -2.6478  -1.0995
 11D  H19   H  HCH2  0   0.235   -0.3146  -3.1416   0.7979
 11D  H19A  H  HCH2  0   0.227    0.0789  -1.5997   1.5407
 11D  H20   H  HCH2  0   0.217   -0.8463  -0.4046  -0.4606
 11D  H20A  H  HCH2  0   0.217   -1.2875  -1.9425  -1.1712
 11D  H21   H  HCH2  0   0.212   -2.7916  -2.4125   0.7740
 11D  H21A  H  HCH2  0   0.210   -2.3292  -0.8882   1.4985
 11D  H22   H  HCH2  0   0.208   -3.2466   0.3260  -0.5004
 11D  H22A  H  HCH2  0   0.209   -3.7503  -1.2015  -1.1890
 11D  H23   H  HCH2  0   0.209   -5.2352  -1.6042   0.7889
 11D  H23A  H  HCH2  0   0.207   -4.7141  -0.0864   1.4857
 11D  H24   H  HCH2  0   0.209   -5.6342   1.1329  -0.5076
 11D  H24A  H  HCH2  0   0.209   -6.1888  -0.3869  -1.1742
 11D  H25   H  HCH2  0   0.213   -7.6505  -0.7359   0.8272
 11D  H25A  H  HCH2  0   0.212   -7.0790   0.7717   1.5073
 11D  H26   H  HCH2  0   0.224   -7.9978   2.0051  -0.4747
 11D  H26A  H  HCH2  0   0.225   -8.5906   0.4951  -1.1336
 11D  H27   H  HCH2  0   0.276  -10.0229   0.1686   0.9110
 11D  H27A  H  HCH2  0   0.275   -9.4275   1.6649   1.5713
 11D  HO30  H  HOH1  0   0.478  -12.5140   2.5031   0.2251

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
 11D  C2   C1    aromatic  1.414  0.020  1.414
 11D  C1   C6    aromatic  1.366  0.020  1.366
 11D  C1   H1    single    0.930  0.020  1.080
 11D  C7   C2    aromatic  1.433  0.020  1.433
 11D  C3   C2    aromatic  1.424  0.020  1.424
 11D  C10  C3    aromatic  1.415  0.020  1.415
 11D  C3   C4    aromatic  1.427  0.020  1.427
 11D  S14  C4    single    1.782  0.020  1.782
 11D  C4   C5    aromatic  1.370  0.020  1.370
 11D  C5   C6    aromatic  1.403  0.020  1.403
 11D  C5   H5    single    0.930  0.020  1.080
 11D  C6   H6    single    0.930  0.020  1.080
 11D  C8   C7    aromatic  1.375  0.020  1.375
 11D  C7   N11   single    1.401  0.020  1.401
 11D  C9   C8    aromatic  1.403  0.020  1.403
 11D  C8   H8    single    0.930  0.020  1.080
 11D  C9   C10   aromatic  1.367  0.020  1.367
 11D  C9   H9    single    0.930  0.020  1.080
 11D  C10  H10   single    0.930  0.020  1.080
 11D  C13  N11   single    1.447  0.020  1.447
 11D  N11  C12   single    1.457  0.020  1.457
 11D  C12  H12   single    0.970  0.020  1.090
 11D  C12  H12A  single    0.970  0.020  1.090
 11D  C12  H12B  single    0.970  0.020  1.090
 11D  C13  H13   single    0.970  0.020  1.090
 11D  C13  H13A  single    0.970  0.020  1.090
 11D  C13  H13B  single    0.970  0.020  1.090
 11D  N17  S14   single    1.645  0.020  1.645
 11D  S14  O16   double    1.455  0.020  1.455
 11D  S14  O15   double    1.454  0.020  1.454
 11D  C18  N17   single    1.463  0.020  1.463
 11D  N17  HN17  single    0.890  0.020  1.040
 11D  C18  C19   single    1.519  0.020  1.519
 11D  C18  H18   single    0.970  0.020  1.090
 11D  C18  H18A  single    0.970  0.020  1.090
 11D  C20  C19   single    1.523  0.020  1.523
 11D  C19  H19   single    0.970  0.020  1.090
 11D  C19  H19A  single    0.970  0.020  1.090
 11D  C20  C21   single    1.523  0.020  1.523
 11D  C20  H20   single    0.970  0.020  1.090
 11D  C20  H20A  single    0.970  0.020  1.090
 11D  C22  C21   single    1.523  0.020  1.523
 11D  C21  H21   single    0.970  0.020  1.090
 11D  C21  H21A  single    0.970  0.020  1.090
 11D  C23  C22   single    1.523  0.020  1.523
 11D  C22  H22   single    0.970  0.020  1.090
 11D  C22  H22A  single    0.970  0.020  1.090
 11D  C24  C23   single    1.523  0.020  1.523
 11D  C23  H23   single    0.970  0.020  1.090
 11D  C23  H23A  single    0.970  0.020  1.090
 11D  C25  C24   single    1.523  0.020  1.523
 11D  C24  H24   single    0.970  0.020  1.090
 11D  C24  H24A  single    0.970  0.020  1.090
 11D  C26  C25   single    1.523  0.020  1.523
 11D  C25  H25   single    0.970  0.020  1.090
 11D  C25  H25A  single    0.970  0.020  1.090
 11D  C27  C26   single    1.520  0.020  1.520
 11D  C26  H26   single    0.970  0.020  1.090
 11D  C26  H26A  single    0.970  0.020  1.090
 11D  C28  C27   single    1.503  0.020  1.503
 11D  C27  H27   single    0.970  0.020  1.090
 11D  C27  H27A  single    0.970  0.020  1.090
 11D  O29  C28   double    1.206  0.020  1.206
 11D  C28  O30   single    1.331  0.020  1.331
 11D  O30  HO30  single    0.850  0.020  0.980

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
 11D  H1    C1   C6    119.58  3.000
 11D  H1    C1   C2    118.99  3.000
 11D  C6    C1   C2    121.41  3.000
 11D  C7    C2   C3    120.08  3.000
 11D  C3    C2   C1    119.32  3.000
 11D  C7    C2   C1    120.56  3.000
 11D  C10   C3   C4    124.21  3.000
 11D  C4    C3   C2    117.20  3.000
 11D  C10   C3   C2    118.59  3.000
 11D  S14   C4   C5    116.64  3.000
 11D  C5    C4   C3    121.82  3.000
 11D  S14   C4   C3    121.52  3.000
 11D  H5    C5   C6    119.20  3.000
 11D  H5    C5   C4    120.73  3.000
 11D  C6    C5   C4    120.07  3.000
 11D  H6    C6   C5    119.51  3.000
 11D  H6    C6   C1    120.55  3.000
 11D  C5    C6   C1    119.94  3.000
 11D  N11   C7   C8    122.69  3.000
 11D  N11   C7   C2    118.42  3.000
 11D  C8    C7   C2    118.87  3.000
 11D  H8    C8   C9    118.81  3.000
 11D  H8    C8   C7    120.55  3.000
 11D  C9    C8   C7    120.63  3.000
 11D  H9    C9   C10   119.40  3.000
 11D  H9    C9   C8    118.98  3.000
 11D  C10   C9   C8    121.61  3.000
 11D  H10   C10  C9    118.29  3.000
 11D  H10   C10  C3    121.59  3.000
 11D  C9    C10  C3    120.06  3.000
 11D  C13   N11  C12   111.33  3.000
 11D  C12   N11  C7    115.27  3.000
 11D  C13   N11  C7    116.43  3.000
 11D  H12B  C12  H12A  107.88  3.000
 11D  H12B  C12  H12   107.69  3.000
 11D  H12A  C12  H12   108.11  3.000
 11D  H12B  C12  N11   111.51  3.000
 11D  H12A  C12  N11   109.62  3.000
 11D  H12   C12  N11   111.89  3.000
 11D  H13B  C13  H13A  107.42  3.000
 11D  H13B  C13  H13   108.38  3.000
 11D  H13A  C13  H13   107.97  3.000
 11D  H13B  C13  N11   113.74  3.000
 11D  H13A  C13  N11   108.75  3.000
 11D  H13   C13  N11   110.39  3.000
 11D  N17   S14  O16   106.79  3.000
 11D  O16   S14  O15   118.92  3.000
 11D  N17   S14  O15   106.86  3.000
 11D  O15   S14  C4    107.18  3.000
 11D  O16   S14  C4    109.67  3.000
 11D  N17   S14  C4    106.81  3.000
 11D  HN17  N17  C18   113.63  3.000
 11D  HN17  N17  S14   112.41  3.000
 11D  C18   N17  S14   118.48  3.000
 11D  H18A  C18  H18   107.54  3.000
 11D  H18A  C18  C19   109.83  3.000
 11D  H18   C18  C19   109.81  3.000
 11D  H18A  C18  N17   108.39  3.000
 11D  H18   C18  N17   111.38  3.000
 11D  C19   C18  N17   109.85  3.000
 11D  H19A  C19  H19   106.72  3.000
 11D  H19A  C19  C20   109.31  3.000
 11D  H19   C19  C20   110.17  3.000
 11D  H19A  C19  C18   109.34  3.000
 11D  H19   C19  C18   109.51  3.000
 11D  C20   C19  C18   111.66  3.000
 11D  H20A  C20  H20   106.12  3.000
 11D  H20A  C20  C21   109.46  3.000
 11D  H20   C20  C21   109.29  3.000
 11D  H20A  C20  C19   109.58  3.000
 11D  H20   C20  C19   109.31  3.000
 11D  C21   C20  C19   112.86  3.000
 11D  H21A  C21  H21   106.01  3.000
 11D  H21A  C21  C22   109.29  3.000
 11D  H21   C21  C22   109.51  3.000
 11D  H21A  C21  C20   109.11  3.000
 11D  H21   C21  C20   109.62  3.000
 11D  C22   C21  C20   113.05  3.000
 11D  H22A  C22  H22   105.95  3.000
 11D  H22A  C22  C23   109.43  3.000
 11D  H22   C22  C23   109.27  3.000
 11D  H22A  C22  C21   109.53  3.000
 11D  H22   C22  C21   109.18  3.000
 11D  C23   C22  C21   113.23  3.000
 11D  H23A  C23  H23   105.93  3.000
 11D  H23A  C23  C24   109.27  3.000
 11D  H23   C23  C24   109.43  3.000
 11D  H23A  C23  C22   109.11  3.000
 11D  H23   C23  C22   109.59  3.000
 11D  C24   C23  C22   113.26  3.000
 11D  H24A  C24  H24   105.97  3.000
 11D  H24A  C24  C25   109.39  3.000
 11D  H24   C24  C25   109.28  3.000
 11D  H24A  C24  C23   109.54  3.000
 11D  H24   C24  C23   109.25  3.000
 11D  C25   C24  C23   113.15  3.000
 11D  H25A  C25  H25   105.98  3.000
 11D  H25A  C25  C26   109.47  3.000
 11D  H25   C25  C26   109.50  3.000
 11D  H25A  C25  C24   109.17  3.000
 11D  H25   C25  C24   109.54  3.000
 11D  C26   C25  C24   112.93  3.000
 11D  H26A  C26  H26   106.40  3.000
 11D  H26A  C26  C27   109.85  3.000
 11D  H26   C26  C27   109.84  3.000
 11D  H26A  C26  C25   109.50  3.000
 11D  H26   C26  C25   109.33  3.000
 11D  C27   C26  C25   111.78  3.000
 11D  H27A  C27  H27   105.28  3.000
 11D  H27A  C27  C28   108.15  3.000
 11D  H27   C27  C28   108.01  3.000
 11D  H27A  C27  C26   110.42  3.000
 11D  H27   C27  C26   110.56  3.000
 11D  C28   C27  C26   114.02  3.000
 11D  O30   C28  O29   122.82  3.000
 11D  O30   C28  C27   111.81  3.000
 11D  O29   C28  C27   125.37  3.000
 11D  HO30  O30  C28   109.94  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
 11D  CONST_01  C8    C7   C2   C1    180.00   0.0  0
 11D  CONST_02  C10   C3   C2   C1    180.00   0.0  0
 11D  CONST_03  C4    C3   C2   C1      0.00   0.0  0
 11D  CONST_04  C4    C5   C6   C1      0.00   0.0  0
 11D  CONST_05  C5    C6   C1   C2      0.00   0.0  0
 11D  CONST_06  C9    C8   C7   C2      0.00   0.0  0
 11D  CONST_07  C9    C10  C3   C2      0.00   0.0  0
 11D  CONST_08  C5    C4   C3   C2      0.00   0.0  0
 11D  CONST_09  C6    C1   C2   C3      0.00   0.0  0
 11D  CONST_10  C8    C7   C2   C3      0.00   0.0  0
 11D  CONST_11  C8    C9   C10  C3      0.00   0.0  0
 11D  CONST_12  C6    C5   C4   C3      0.00   0.0  0
 11D  CONST_13  C7    C2   C3   C4    180.00   0.0  0
 11D  CONST_14  C9    C10  C3   C4    180.00   0.0  0
 11D  CONST_15  C10   C3   C4   C5    180.00   0.0  0
 11D  CONST_16  C7    C2   C1   C6    180.00   0.0  0
 11D  CONST_17  C10   C3   C2   C7      0.00   0.0  0
 11D  CONST_18  C10   C9   C8   C7      0.00   0.0  0
 11D  CONST_19  N11   C7   C2   C1      0.00   0.0  0
 11D  CONST_20  S14   C4   C3   C2    180.00   0.0  0
 11D  CONST_21  N11   C7   C2   C3    180.00   0.0  0
 11D  CONST_22  S14   C4   C5   C6    180.00   0.0  0
 11D  CONST_23  N11   C7   C8   C9    180.00   0.0  0
 11D  CONST_24  S14   C4   C3   C10     0.00   0.0  0
 11D  CONST_25  H5    C5   C6   C1    180.00   0.0  0
 11D  CONST_26  H6    C6   C1   C2    180.00   0.0  0
 11D  CONST_27  H8    C8   C7   C2    180.00   0.0  0
 11D  CONST_28  H10   C10  C3   C2    180.00   0.0  0
 11D  CONST_29  H1    C1   C2   C3    180.00   0.0  0
 11D  CONST_30  H9    C9   C10  C3    180.00   0.0  0
 11D  CONST_35  HO30  O30  C28  C27   180.00   0.0  0
 11D  Var_01    N17   S14  C4   C3     61.37  30.0  1
 11D  Var_02    C18   N17  S14  C4     55.67  30.0  1
 11D  Var_03    H13   C13  N11  C7     49.17  30.0  3
 11D  Var_04    H12   C12  N11  C7     78.03  30.0  3
 11D  Var_05    C19   C18  N17  S14   173.20  30.0  1
 11D  Var_06    C20   C19  C18  N17   177.68  30.0  3
 11D  Var_07    C21   C20  C19  C18  -177.79  30.0  2
 11D  Var_08    C22   C21  C20  C19   178.66  30.0  3
 11D  Var_09    C23   C22  C21  C20  -177.67  30.0  1
 11D  Var_10    C24   C23  C22  C21   178.91  30.0  1
 11D  Var_11    C25   C24  C23  C22  -178.06  30.0  2
 11D  Var_12    C26   C25  C24  C23   178.91  30.0  1
 11D  Var_13    C27   C26  C25  C24  -178.74  30.0  2
 11D  Var_14    C28   C27  C26  C25   179.65  30.0  1
 11D  Var_15    O29   C28  C27  C26     1.13  30.0  1

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
 11D  plan-1  C1    0.020
 11D  plan-1  C2    0.020
 11D  plan-1  C3    0.020
 11D  plan-1  C4    0.020
 11D  plan-1  C5    0.020
 11D  plan-1  C6    0.020
 11D  plan-1  C7    0.020
 11D  plan-1  C8    0.020
 11D  plan-1  C9    0.020
 11D  plan-1  C10   0.020
 11D  plan-1  N11   0.020
 11D  plan-1  S14   0.020
 11D  plan-1  H1    0.020
 11D  plan-1  H5    0.020
 11D  plan-1  H6    0.020
 11D  plan-1  H8    0.020
 11D  plan-1  H9    0.020
 11D  plan-1  H10   0.020
 11D  plan-2  C7    0.020
 11D  plan-2  N11   0.020
 11D  plan-2  C12   0.020
 11D  plan-2  C13   0.020
 11D  plan-3  C27   0.020
 11D  plan-3  C28   0.020
 11D  plan-3  O29   0.020
 11D  plan-3  O30   0.020
 11D  plan-3  HO30  0.020

