# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 14:46:09 2020
#   Inital geometry file: a 135 line input string
#   Ligand name: 3,3'-{[(9,10-dioxo-9,10-dihydroanthracen-2-yl)sulfonyl]imino}dipropan-1-aminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [NH3+]CCCN(CCC[NH3+])[S](=O)(=O)c1ccc2C(=O)c3ccccc3C(=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
 AQS  AQS  3,3'-{[(9,10-dioxo-9,10-dihydroanthracen-2-yl)sulfonyl]imino}dipropan-1-aminium  ligand  53  28  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_AQS
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
 AQS  C1    C  CR16  0  -0.258  -0.7427  -2.2330  -0.5541
 AQS  C2    C  CR16  0  -0.226   0.4961  -1.9799   0.0062
 AQS  C3    C  CR6   0  -0.167   0.6575  -0.8673   0.8242
 AQS  C4    C  CR16  0  -0.271  -0.4028  -0.0229   1.1020
 AQS  C5    C  CR66  0  -0.013  -1.6430  -0.2753   0.5285
 AQS  C6    C  CR6   0   0.330  -2.7665   0.6531   0.8162
 AQS  O6    O  O     0  -0.363  -2.6039   1.6191   1.5302
 AQS  C7    C  CR66  0  -0.024  -4.0810   0.3514   0.2063
 AQS  C8    C  CR16  0  -0.266  -5.1571   1.1945   0.4661
 AQS  C9    C  CR16  0  -0.230  -6.3955   0.9353  -0.0972
 AQS  C16   C  CR16  0  -0.229  -6.5675  -0.1661  -0.9274
 AQS  C17   C  CR16  0  -0.266  -5.5031  -1.0129  -1.1878
 AQS  C18   C  CR66  0  -0.025  -4.2569  -0.7640  -0.6206
 AQS  C19   C  CR6   0   0.332  -3.1367  -1.6862  -0.9119
 AQS  O19   O  O     0  -0.360  -3.2833  -2.6619  -1.6154
 AQS  C20   C  CR66  0  -0.013  -1.8156  -1.3866  -0.2979
 AQS  S1    S  S     0   1.388   2.2629  -0.5082   1.5111
 AQS  O1S   O  OS    0  -0.635   2.0488   0.3151   2.6873
 AQS  O2S   O  OS    0  -0.636   2.9624  -1.7762   1.6185
 AQS  N1    N  N     0  -0.586   3.0511   0.3968   0.4032
 AQS  C1A   C  CH2   0  -0.310   2.9696   1.8504   0.4074
 AQS  C2A   C  CH2   0  -0.463   1.8575   2.4046  -0.4784
 AQS  C3A   C  CH2   0  -0.304   1.9181   3.9189  -0.4839
 AQS  N3A   N  NT3   1  -0.774   0.8600   4.4958  -1.3504
 AQS  C1B   C  CH2   0  -0.312   3.6916  -0.2471  -0.7375
 AQS  C2B   C  CH2   0  -0.445   5.1855  -0.4428  -0.5168
 AQS  C3B   C  CH2   0  -0.308   5.8302  -0.9947  -1.7723
 AQS  N3B   N  NT3   1  -0.776   7.2903  -1.1832  -1.5783
 AQS  H1    H  HCR6  0   0.288  -0.8737  -3.0982  -1.1886
 AQS  H2    H  HCR6  0   0.299   1.3170  -2.6560  -0.1890
 AQS  H4    H  HCR6  0   0.304  -0.2838   0.8248   1.7637
 AQS  H8    H  HCR6  0   0.276  -5.0266   2.0505   1.1136
 AQS  H9    H  HCR6  0   0.280  -7.2277   1.5951   0.1077
 AQS  H16   H  HCR6  0   0.280  -7.5336  -0.3630  -1.3721
 AQS  H17   H  HCR6  0   0.277  -5.6412  -1.8719  -1.8301
 AQS  HA11  H  HCH2  0   0.276   3.9367   2.2202   0.0594
 AQS  HA12  H  HCH2  0   0.288   2.8611   2.2058   1.4303
 AQS  HA21  H  HCH2  0   0.253   0.8830   2.0780  -0.1094
 AQS  HA22  H  HCH2  0   0.266   1.9634   2.0272  -1.4988
 AQS  HA31  H  HCH2  0   0.300   2.8692   4.2806  -0.8691
 AQS  HA32  H  HCH2  0   0.301   1.7696   4.3333   0.5110
 AQS  HNA1  H  HNT3  0   0.472   0.9444   4.1840  -2.3177
 AQS  HNA2  H  HNT3  0   0.481   0.9057   5.5141  -1.3619
 AQS  HNA3  H  HNT3  0   0.468  -0.0764   4.2454  -1.0340
 AQS  HB11  H  HCH2  0   0.276   3.2130  -1.1997  -0.9675
 AQS  HB12  H  HCH2  0   0.274   3.5182   0.3849  -1.6108
 AQS  HB21  H  HCH2  0   0.263   5.6448   0.5128  -0.2517
 AQS  HB22  H  HCH2  0   0.265   5.3426  -1.1285   0.3180
 AQS  HB31  H  HCH2  0   0.299   5.4221  -1.9656  -2.0453
 AQS  HB32  H  HCH2  0   0.298   5.7116  -0.3206  -2.6181
 AQS  HNB1  H  HNT3  0   0.471   7.7653  -0.3036  -1.3787
 AQS  HNB2  H  HNT3  0   0.471   7.4932  -1.8159  -0.8043
 AQS  HNB3  H  HNT3  0   0.480   7.7309  -1.5785  -2.4083

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
 AQS  C1   C2    aromatic  1.383  0.020  1.383
 AQS  C1   C20   aromatic  1.390  0.020  1.390
 AQS  C1   H1    single    0.930  0.020  1.080
 AQS  C2   C3    aromatic  1.390  0.020  1.390
 AQS  C2   H2    single    0.930  0.020  1.080
 AQS  C3   C4    aromatic  1.384  0.020  1.384
 AQS  C3   S1    single    1.783  0.020  1.783
 AQS  C4   C5    aromatic  1.390  0.020  1.390
 AQS  C4   H4    single    0.930  0.020  1.080
 AQS  C5   C6    single    1.486  0.020  1.486
 AQS  C5   C20   aromatic  1.396  0.020  1.396
 AQS  C6   O6    double    1.212  0.020  1.212
 AQS  C6   C7    single    1.480  0.020  1.480
 AQS  C7   C8    aromatic  1.391  0.020  1.391
 AQS  C7   C18   aromatic  1.400  0.020  1.400
 AQS  C8   C9    aromatic  1.385  0.020  1.385
 AQS  C8   H8    single    0.930  0.020  1.080
 AQS  C9   C16   aromatic  1.390  0.020  1.390
 AQS  C9   H9    single    0.930  0.020  1.080
 AQS  C16  C17   aromatic  1.385  0.020  1.385
 AQS  C16  H16   single    0.930  0.020  1.080
 AQS  C17  C18   aromatic  1.392  0.020  1.392
 AQS  C17  H17   single    0.930  0.020  1.080
 AQS  C18  C19   single    1.480  0.020  1.480
 AQS  C19  O19   double    1.212  0.020  1.212
 AQS  C19  C20   single    1.487  0.020  1.487
 AQS  S1   O1S   double    1.452  0.020  1.452
 AQS  S1   O2S   double    1.452  0.020  1.452
 AQS  S1   N1    single    1.633  0.020  1.633
 AQS  N1   C1A   single    1.456  0.020  1.456
 AQS  N1   C1B   single    1.458  0.020  1.458
 AQS  C1A  C2A   single    1.526  0.020  1.526
 AQS  C1A  HA11  single    0.970  0.020  1.090
 AQS  C1A  HA12  single    0.970  0.020  1.090
 AQS  C2A  C3A   single    1.516  0.020  1.516
 AQS  C2A  HA21  single    0.970  0.020  1.090
 AQS  C2A  HA22  single    0.970  0.020  1.090
 AQS  C3A  N3A   single    1.484  0.020  1.484
 AQS  C3A  HA31  single    0.970  0.020  1.090
 AQS  C3A  HA32  single    0.970  0.020  1.090
 AQS  N3A  HNA1  single    0.890  0.020  1.040
 AQS  N3A  HNA2  single    0.890  0.020  1.040
 AQS  N3A  HNA3  single    0.890  0.020  1.040
 AQS  C1B  C2B   single    1.523  0.020  1.523
 AQS  C1B  HB11  single    0.970  0.020  1.090
 AQS  C1B  HB12  single    0.970  0.020  1.090
 AQS  C2B  C3B   single    1.515  0.020  1.515
 AQS  C2B  HB21  single    0.970  0.020  1.090
 AQS  C2B  HB22  single    0.970  0.020  1.090
 AQS  C3B  N3B   single    1.485  0.020  1.485
 AQS  C3B  HB31  single    0.970  0.020  1.090
 AQS  C3B  HB32  single    0.970  0.020  1.090
 AQS  N3B  HNB1  single    0.890  0.020  1.040
 AQS  N3B  HNB2  single    0.890  0.020  1.040
 AQS  N3B  HNB3  single    0.890  0.020  1.040

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
 AQS  H1    C1   C20   120.13  3.000
 AQS  H1    C1   C2    119.53  3.000
 AQS  C20   C1   C2    120.34  3.000
 AQS  H2    C2   C3    121.23  3.000
 AQS  H2    C2   C1    119.50  3.000
 AQS  C3    C2   C1    119.26  3.000
 AQS  S1    C3   C4    119.33  3.000
 AQS  S1    C3   C2    119.50  3.000
 AQS  C4    C3   C2    121.17  3.000
 AQS  H4    C4   C5    119.53  3.000
 AQS  H4    C4   C3    121.11  3.000
 AQS  C5    C4   C3    119.36  3.000
 AQS  C20   C5   C6    121.25  3.000
 AQS  C20   C5   C4    119.96  3.000
 AQS  C6    C5   C4    118.79  3.000
 AQS  C7    C6   O6    121.62  3.000
 AQS  C7    C6   C5    117.67  3.000
 AQS  O6    C6   C5    120.70  3.000
 AQS  C18   C7   C8    119.73  3.000
 AQS  C18   C7   C6    121.16  3.000
 AQS  C8    C7   C6    119.10  3.000
 AQS  H8    C8   C9    119.98  3.000
 AQS  H8    C8   C7    119.88  3.000
 AQS  C9    C8   C7    120.14  3.000
 AQS  H9    C9   C16   120.08  3.000
 AQS  H9    C9   C8    119.79  3.000
 AQS  C16   C9   C8    120.12  3.000
 AQS  H16   C16  C17   119.86  3.000
 AQS  H16   C16  C9    120.02  3.000
 AQS  C17   C16  C9    120.12  3.000
 AQS  H17   C17  C18   119.89  3.000
 AQS  H17   C17  C16   119.96  3.000
 AQS  C18   C17  C16   120.15  3.000
 AQS  C19   C18  C17   119.09  3.000
 AQS  C19   C18  C7    121.18  3.000
 AQS  C17   C18  C7    119.73  3.000
 AQS  C20   C19  O19   120.61  3.000
 AQS  C20   C19  C18   117.75  3.000
 AQS  O19   C19  C18   121.63  3.000
 AQS  C19   C20  C5    120.97  3.000
 AQS  C19   C20  C1    119.13  3.000
 AQS  C5    C20  C1    119.90  3.000
 AQS  N1    S1   O2S   107.56  3.000
 AQS  N1    S1   O1S   107.85  3.000
 AQS  O2S   S1   O1S   120.42  3.000
 AQS  N1    S1   C3    106.55  3.000
 AQS  O2S   S1   C3    106.64  3.000
 AQS  O1S   S1   C3    107.07  3.000
 AQS  C1B   N1   C1A   117.89  3.000
 AQS  C1B   N1   S1    119.86  3.000
 AQS  C1A   N1   S1    121.62  3.000
 AQS  HA12  C1A  HA11  106.09  3.000
 AQS  HA12  C1A  C2A   110.76  3.000
 AQS  HA11  C1A  C2A   109.71  3.000
 AQS  HA12  C1A  N1    109.53  3.000
 AQS  HA11  C1A  N1    106.71  3.000
 AQS  C2A   C1A  N1    113.69  3.000
 AQS  HA22  C2A  HA21  107.38  3.000
 AQS  HA22  C2A  C3A   109.74  3.000
 AQS  HA21  C2A  C3A   109.62  3.000
 AQS  HA22  C2A  C1A   110.24  3.000
 AQS  HA21  C2A  C1A   110.22  3.000
 AQS  C3A   C2A  C1A   109.62  3.000
 AQS  HA32  C3A  HA31  108.46  3.000
 AQS  HA32  C3A  N3A   106.77  3.000
 AQS  HA31  C3A  N3A   106.69  3.000
 AQS  HA32  C3A  C2A   111.83  3.000
 AQS  HA31  C3A  C2A   111.62  3.000
 AQS  N3A   C3A  C2A   111.22  3.000
 AQS  HNA3  N3A  HNA2  106.86  3.000
 AQS  HNA3  N3A  HNA1  107.17  3.000
 AQS  HNA2  N3A  HNA1  106.92  3.000
 AQS  HNA3  N3A  C3A   112.21  3.000
 AQS  HNA2  N3A  C3A   111.28  3.000
 AQS  HNA1  N3A  C3A   112.08  3.000
 AQS  HB12  C1B  HB11  105.50  3.000
 AQS  HB12  C1B  C2B   110.25  3.000
 AQS  HB11  C1B  C2B   110.41  3.000
 AQS  HB12  C1B  N1    107.48  3.000
 AQS  HB11  C1B  N1    110.98  3.000
 AQS  C2B   C1B  N1    111.98  3.000
 AQS  HB22  C2B  HB21  107.65  3.000
 AQS  HB22  C2B  C3B   110.10  3.000
 AQS  HB21  C2B  C3B   109.91  3.000
 AQS  HB22  C2B  C1B   109.44  3.000
 AQS  HB21  C2B  C1B   109.57  3.000
 AQS  C3B   C2B  C1B   110.13  3.000
 AQS  HB32  C3B  HB31  108.48  3.000
 AQS  HB32  C3B  N3B   106.70  3.000
 AQS  HB31  C3B  N3B   106.75  3.000
 AQS  HB32  C3B  C2B   111.84  3.000
 AQS  HB31  C3B  C2B   111.92  3.000
 AQS  N3B   C3B  C2B   110.87  3.000
 AQS  HNB3  N3B  HNB2  106.93  3.000
 AQS  HNB3  N3B  HNB1  107.02  3.000
 AQS  HNB2  N3B  HNB1  107.10  3.000
 AQS  HNB3  N3B  C3B   111.58  3.000
 AQS  HNB2  N3B  C3B   111.92  3.000
 AQS  HNB1  N3B  C3B   111.97  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
 AQS  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 AQS  CONST_02  C4    C5   C20  C1      0.00   0.0  0
 AQS  CONST_03  C5    C20  C1   C2      0.00   0.0  0
 AQS  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 AQS  CONST_05  C20   C1   C2   C3      0.00   0.0  0
 AQS  CONST_06  C20   C5   C4   C3      0.00   0.0  0
 AQS  CONST_07  C16   C9   C8   C7      0.00   0.0  0
 AQS  CONST_08  C16   C17  C18  C7      0.00   0.0  0
 AQS  CONST_09  C17   C18  C7   C8      0.00   0.0  0
 AQS  CONST_10  C17   C16  C9   C8      0.00   0.0  0
 AQS  CONST_11  C18   C7   C8   C9      0.00   0.0  0
 AQS  CONST_12  C18   C17  C16  C9      0.00   0.0  0
 AQS  CONST_13  S1    C3   C2   C1    180.00   0.0  0
 AQS  CONST_14  S1    C3   C4   C5    180.00   0.0  0
 AQS  CONST_15  H4    C4   C3   C2    180.00   0.0  0
 AQS  CONST_16  H1    C1   C2   C3    180.00   0.0  0
 AQS  CONST_17  H2    C2   C3   C4    180.00   0.0  0
 AQS  CONST_18  H8    C8   C7   C6      0.00   0.0  0
 AQS  CONST_19  H9    C9   C8   C7    180.00   0.0  0
 AQS  CONST_20  H17   C17  C18  C7    180.00   0.0  0
 AQS  CONST_21  H16   C16  C9   C8    180.00   0.0  0
 AQS  Var_01    O1S   S1   C3   C2   -157.54  30.0  2
 AQS  Var_02    C1A   N1   S1   C3     90.17  30.0  3
 AQS  Var_03    C2A   C1A  N1   S1    -92.40  30.0  3
 AQS  Var_04    C2B   C1B  N1   S1    -98.40  30.0  3
 AQS  Var_05    C3A   C2A  C1A  N1   -175.99  30.0  3
 AQS  Var_06    C3B   C2B  C1B  N1   -174.76  30.0  3
 AQS  Var_07    N3A   C3A  C2A  C1A   179.28  30.0  3
 AQS  Var_08    N3B   C3B  C2B  C1B   179.60  30.0  3
 AQS  Var_09    HNA1  N3A  C3A  C2A   -59.78  30.0  3
 AQS  Var_10    HNB1  N3B  C3B  C2B   -61.64  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
 AQS  plan-1  C1   0.020
 AQS  plan-1  C2   0.020
 AQS  plan-1  C3   0.020
 AQS  plan-1  C4   0.020
 AQS  plan-1  C5   0.020
 AQS  plan-1  C6   0.020
 AQS  plan-1  O6   0.020
 AQS  plan-1  C7   0.020
 AQS  plan-1  C8   0.020
 AQS  plan-1  C9   0.020
 AQS  plan-1  C16  0.020
 AQS  plan-1  C17  0.020
 AQS  plan-1  C18  0.020
 AQS  plan-1  C19  0.020
 AQS  plan-1  O19  0.020
 AQS  plan-1  C20  0.020
 AQS  plan-1  S1   0.020
 AQS  plan-1  H1   0.020
 AQS  plan-1  H2   0.020
 AQS  plan-1  H4   0.020
 AQS  plan-1  H8   0.020
 AQS  plan-1  H9   0.020
 AQS  plan-1  H16  0.020
 AQS  plan-1  H17  0.020

