# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 16:15:52 2020
#   Inital geometry file: a 113 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCCCNC(=O)c1cc(cnc1Sc2ccccc2)[S](N)(=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
 AG4  AG4  'None                     '  ligand  44  25  .  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_AG4
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
 AG4  O14   O  O     0  -0.464  69.3279  72.8370   98.6741
 AG4  C1    C  C     0   0.523  68.3560  72.2675   99.1482
 AG4  N15   N  NH1   0  -0.637  68.1868  70.9391   99.1701
 AG4  C16   C  CH2   0  -0.300  69.0574  69.9901   98.5061
 AG4  C17   C  CH2   0  -0.471  68.4156  69.4024   97.2519
 AG4  C19   C  CH2   0  -0.144  68.1161  70.4312   96.1819
 AG4  O18   O  O2    0  -0.482  69.3184  71.0075   95.7381
 AG4  C20   C  CH3   0  -0.391  69.1146  72.1418   94.9389
 AG4  C6    C  CR6   0  -0.067  67.2513  73.0680   99.7565
 AG4  C7    C  CR16  0  -0.147  65.9256  72.6905   99.6132
 AG4  C5    C  CR6   0   0.074  67.5175  74.2690  100.4343
 AG4  N4    N  N     0  -0.386  66.5567  75.0148  100.9548
 AG4  C3    C  CR16  0  -0.031  65.2972  74.6444  100.8206
 AG4  C2    C  CR6   0  -0.265  64.9295  73.4871  100.1487
 AG4  S8    S  S     0   1.372  63.2029  73.0901  100.0424
 AG4  O12   O  OS    0  -0.653  62.5524  74.2228   99.4091
 AG4  O11   O  OS    0  -0.654  62.7791  72.6687  101.3653
 AG4  N9    N  NC2   0  -0.884  63.0360  71.8099   99.0520
 AG4  S10   S  S2    0   0.111  69.1814  74.8295  100.6340
 AG4  C13   C  CR6   0  -0.129  68.9573  76.0732  101.8783
 AG4  C21   C  CR16  0  -0.218  68.9179  75.7129  103.2209
 AG4  C22   C  CR16  0  -0.249  68.7992  76.6951  104.1935
 AG4  C23   C  CR16  0  -0.251  68.7327  78.0339  103.8268
 AG4  C24   C  CR16  0  -0.249  68.7857  78.3912  102.4861
 AG4  C25   C  CR16  0  -0.227  68.8975  77.4111  101.5089
 AG4  HN15  H  HNH1  0   0.411  67.4061  70.5563   99.6790
 AG4  H16   H  HCH2  0   0.256  69.9926  70.4894   98.2645
 AG4  H16A  H  HCH2  0   0.260  69.2883  69.1894   99.2097
 AG4  H17   H  HCH2  0   0.241  69.0754  68.6273   96.8527
 AG4  H17A  H  HCH2  0   0.238  67.4801  68.9038   97.5188
 AG4  H19   H  HCH2  0   0.216  67.5785  69.9563   95.3490
 AG4  H19A  H  HCH2  0   0.190  67.4415  71.2013   96.5838
 AG4  H20   H  HCH3  0   0.202  68.5764  72.9301   95.4788
 AG4  H20A  H  HCH3  0   0.230  70.0898  72.5306   94.6467
 AG4  H20B  H  HCH3  0   0.199  68.5493  71.9119   94.0274
 AG4  H7    H  HCR6  0   0.286  65.6747  71.7881   99.0701
 AG4  H3    H  HCR6  0   0.298  64.5553  75.3017  101.2601
 AG4  HN9   H  HNC2  0   0.430  63.2598  71.9619   98.0763
 AG4  HN9A  H  HNC2  0   0.430  63.3471  70.9165   99.4123
 AG4  H21   H  HCR6  0   0.270  68.9777  74.6699  103.5043
 AG4  H22   H  HCR6  0   0.264  68.7640  76.4159  105.2384
 AG4  H23   H  HCR6  0   0.264  68.6443  78.7984  104.5873
 AG4  H24   H  HCR6  0   0.263  68.7378  79.4335  102.1995
 AG4  H25   H  HCR6  0   0.270  68.9354  77.6863  100.4628

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
 AG4  O14  C1    double    1.222  0.020  1.222
 AG4  C1   N15   single    1.339  0.020  1.339
 AG4  C1   C6    single    1.494  0.020  1.494
 AG4  N15  C16   single    1.449  0.020  1.449
 AG4  C16  C17   single    1.526  0.020  1.526
 AG4  C17  C19   single    1.514  0.020  1.514
 AG4  C19  O18   single    1.405  0.020  1.405
 AG4  O18  C20   single    1.402  0.020  1.402
 AG4  C6   C7    aromatic  1.386  0.020  1.386
 AG4  C6   C5    aromatic  1.405  0.020  1.405
 AG4  C7   C2    aromatic  1.383  0.020  1.383
 AG4  C5   N4    aromatic  1.323  0.020  1.323
 AG4  C5   S10   single    1.767  0.020  1.767
 AG4  N4   C3    aromatic  1.320  0.020  1.320
 AG4  C3   C2    aromatic  1.388  0.020  1.388
 AG4  C2   S8    single    1.775  0.020  1.775
 AG4  S8   O12   double    1.452  0.020  1.452
 AG4  S8   O11   double    1.452  0.020  1.452
 AG4  S8   N9    single    1.627  0.020  1.627
 AG4  S10  C13   single    1.774  0.020  1.774
 AG4  C13  C21   aromatic  1.391  0.020  1.391
 AG4  C13  C25   aromatic  1.389  0.020  1.389
 AG4  C21  C22   aromatic  1.387  0.020  1.387
 AG4  C22  C23   aromatic  1.390  0.020  1.390
 AG4  C23  C24   aromatic  1.389  0.020  1.389
 AG4  C24  C25   aromatic  1.389  0.020  1.389
 AG4  N15  HN15  single    0.860  0.020  1.020
 AG4  C16  H16   single    0.970  0.020  1.090
 AG4  C16  H16A  single    0.970  0.020  1.090
 AG4  C17  H17   single    0.970  0.020  1.090
 AG4  C17  H17A  single    0.970  0.020  1.090
 AG4  C19  H19   single    0.970  0.020  1.090
 AG4  C19  H19A  single    0.970  0.020  1.090
 AG4  C20  H20   single    0.970  0.020  1.090
 AG4  C20  H20A  single    0.970  0.020  1.090
 AG4  C20  H20B  single    0.970  0.020  1.090
 AG4  C7   H7    single    0.930  0.020  1.080
 AG4  C3   H3    single    0.930  0.020  1.080
 AG4  N9   HN9   single    0.890  0.020  1.040
 AG4  N9   HN9A  single    0.890  0.020  1.040
 AG4  C21  H21   single    0.930  0.020  1.080
 AG4  C22  H22   single    0.930  0.020  1.080
 AG4  C23  H23   single    0.930  0.020  1.080
 AG4  C24  H24   single    0.930  0.020  1.080
 AG4  C25  H25   single    0.930  0.020  1.080

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
 AG4  C6    C1   N15   115.56  3.000
 AG4  C6    C1   O14   119.76  3.000
 AG4  N15   C1   O14   124.68  3.000
 AG4  HN15  N15  C16   116.63  3.000
 AG4  HN15  N15  C1    118.88  3.000
 AG4  C16   N15  C1    124.49  3.000
 AG4  H16A  C16  H16   107.37  3.000
 AG4  H16A  C16  C17   109.66  3.000
 AG4  H16   C16  C17   110.85  3.000
 AG4  H16A  C16  N15   108.20  3.000
 AG4  H16   C16  N15   108.53  3.000
 AG4  C17   C16  N15   112.09  3.000
 AG4  H17A  C17  H17   106.39  3.000
 AG4  H17A  C17  C19   108.25  3.000
 AG4  H17   C17  C19   110.06  3.000
 AG4  H17A  C17  C16   109.56  3.000
 AG4  H17   C17  C16   108.61  3.000
 AG4  C19   C17  C16   113.71  3.000
 AG4  H19A  C19  H19   106.23  3.000
 AG4  H19A  C19  O18   110.67  3.000
 AG4  H19   C19  O18   110.87  3.000
 AG4  H19A  C19  C17   109.81  3.000
 AG4  H19   C19  C17   109.79  3.000
 AG4  O18   C19  C17   109.42  3.000
 AG4  C20   O18  C19   112.79  3.000
 AG4  H20B  C20  H20A  108.25  3.000
 AG4  H20B  C20  H20   107.87  3.000
 AG4  H20A  C20  H20   108.35  3.000
 AG4  H20B  C20  O18   112.27  3.000
 AG4  H20A  C20  O18   108.14  3.000
 AG4  H20   C20  O18   111.84  3.000
 AG4  C5    C6   C7    117.65  3.000
 AG4  C5    C6   C1    120.97  3.000
 AG4  C7    C6   C1    121.29  3.000
 AG4  H7    C7   C2    120.48  3.000
 AG4  H7    C7   C6    120.04  3.000
 AG4  C2    C7   C6    119.47  3.000
 AG4  S10   C5   N4    117.42  3.000
 AG4  S10   C5   C6    120.28  3.000
 AG4  N4    C5   C6    122.29  3.000
 AG4  C3    N4   C5    119.66  3.000
 AG4  H3    C3   C2    121.36  3.000
 AG4  H3    C3   N4    116.21  3.000
 AG4  C2    C3   N4    122.43  3.000
 AG4  S8    C2   C3    118.25  3.000
 AG4  S8    C2   C7    123.27  3.000
 AG4  C3    C2   C7    118.48  3.000
 AG4  N9    S8   O11   107.24  3.000
 AG4  N9    S8   O12   107.60  3.000
 AG4  O11   S8   O12   119.56  3.000
 AG4  N9    S8   C2    108.19  3.000
 AG4  O11   S8   C2    107.12  3.000
 AG4  O12   S8   C2    106.71  3.000
 AG4  HN9A  N9   HN9   114.05  3.000
 AG4  HN9A  N9   S8    116.50  3.000
 AG4  HN9   N9   S8    116.47  3.000
 AG4  C13   S10  C5    100.53  3.000
 AG4  C25   C13  C21   120.33  3.000
 AG4  C25   C13  S10   119.62  3.000
 AG4  C21   C13  S10   119.95  3.000
 AG4  H21   C21  C22   120.22  3.000
 AG4  H21   C21  C13   120.06  3.000
 AG4  C22   C21  C13   119.72  3.000
 AG4  H22   C22  C23   120.11  3.000
 AG4  H22   C22  C21   119.81  3.000
 AG4  C23   C22  C21   120.08  3.000
 AG4  H23   C23  C24   120.00  3.000
 AG4  H23   C23  C22   119.95  3.000
 AG4  C24   C23  C22   120.05  3.000
 AG4  H24   C24  C25   119.81  3.000
 AG4  H24   C24  C23   120.13  3.000
 AG4  C25   C24  C23   120.07  3.000
 AG4  H25   C25  C24   120.24  3.000
 AG4  H25   C25  C13   120.02  3.000
 AG4  C24   C25  C13   119.74  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
 AG4  CONST_01  C3    C2   C7   C6      0.00   0.0  0
 AG4  CONST_02  C3    N4   C5   C6      0.00   0.0  0
 AG4  CONST_03  N4    C5   C6   C7      0.00   0.0  0
 AG4  CONST_04  N4    C3   C2   C7      0.00   0.0  0
 AG4  CONST_05  C2    C7   C6   C5      0.00   0.0  0
 AG4  CONST_06  C2    C3   N4   C5      0.00   0.0  0
 AG4  CONST_07  C23   C22  C21  C13     0.00   0.0  0
 AG4  CONST_08  C23   C24  C25  C13     0.00   0.0  0
 AG4  CONST_09  C24   C25  C13  C21     0.00   0.0  0
 AG4  CONST_10  C24   C23  C22  C21     0.00   0.0  0
 AG4  CONST_11  C25   C13  C21  C22     0.00   0.0  0
 AG4  CONST_12  C25   C24  C23  C22     0.00   0.0  0
 AG4  CONST_13  C2    C7   C6   C1    180.00   0.0  0
 AG4  CONST_14  N4    C5   C6   C1    180.00   0.0  0
 AG4  CONST_15  S8    C2   C7   C6    180.00   0.0  0
 AG4  CONST_16  S10   C5   C6   C7    180.00   0.0  0
 AG4  CONST_17  S8    C2   C3   N4    180.00   0.0  0
 AG4  CONST_18  S10   C5   N4   C3    180.00   0.0  0
 AG4  CONST_19  C22   C21  C13  S10   180.00   0.0  0
 AG4  CONST_20  C24   C25  C13  S10   180.00   0.0  0
 AG4  CONST_21  H3    C3   C2   C7    180.00   0.0  0
 AG4  CONST_22  H7    C7   C6   C5    180.00   0.0  0
 AG4  CONST_23  H22   C22  C21  C13   180.00   0.0  0
 AG4  CONST_24  H24   C24  C25  C13   180.00   0.0  0
 AG4  CONST_25  H25   C25  C13  C21   180.00   0.0  0
 AG4  CONST_26  H23   C23  C22  C21   180.00   0.0  0
 AG4  CONST_27  H21   C21  C22  C23   180.00   0.0  0
 AG4  CONST_28  C6    C1   N15  C16   180.00   0.0  0
 AG4  CONST_29  HN15  N15  C1   C6      0.00   0.0  0
 AG4  CONST_30  C16   N15  C1   O14     0.00   0.0  0
 AG4  Var_01    C21   C13  S10  C5     83.87  30.0  2
 AG4  Var_02    C7    C6   C1   O14   142.65  30.0  2
 AG4  Var_03    O12   S8   C2   C7   -123.79  30.0  2
 AG4  Var_04    HN9   N9   S8   C2    -67.16  30.0  3
 AG4  Var_05    C17   C16  N15  C1   -105.85  30.0  3
 AG4  Var_06    C19   C17  C16  N15    62.54  30.0  3
 AG4  Var_07    O18   C19  C17  C16    63.01  30.0  3
 AG4  Var_08    H20   C20  O18  C19    60.24  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
 AG4  plan-1  C1    0.020
 AG4  plan-1  C6    0.020
 AG4  plan-1  C7    0.020
 AG4  plan-1  C5    0.020
 AG4  plan-1  N4    0.020
 AG4  plan-1  C3    0.020
 AG4  plan-1  C2    0.020
 AG4  plan-1  S8    0.020
 AG4  plan-1  S10   0.020
 AG4  plan-1  H7    0.020
 AG4  plan-1  H3    0.020
 AG4  plan-2  S10   0.020
 AG4  plan-2  C13   0.020
 AG4  plan-2  C21   0.020
 AG4  plan-2  C22   0.020
 AG4  plan-2  C23   0.020
 AG4  plan-2  C24   0.020
 AG4  plan-2  C25   0.020
 AG4  plan-2  H21   0.020
 AG4  plan-2  H22   0.020
 AG4  plan-2  H23   0.020
 AG4  plan-2  H24   0.020
 AG4  plan-2  H25   0.020
 AG4  plan-3  O14   0.020
 AG4  plan-3  C1    0.020
 AG4  plan-3  N15   0.020
 AG4  plan-3  C16   0.020
 AG4  plan-3  C6    0.020
 AG4  plan-3  HN15  0.020

