# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 08:30:23 2020
#   Inital geometry file: a 103 line input string
#   Ligand name: 4-(1-adamantylamino)-2,3,5,6-tetrakis(fluoranyl)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1c(F)c(F)c(NC23CC4CC(CC(C4)C2)C3)c(F)c1F
#
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
 V51  V51  4-(1-adamantylamino)-2,3,5,6-tetrakis(fluoranyl)benzenesulfonamide  ligand  43  25  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_V51
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
 V51  F14  F  F     0  -0.279   2.6954   2.2240   0.4576
 V51  C4   C  CR6   0   0.538   2.0239   1.0828   0.5276
 V51  C5   C  CR6   0  -0.668   2.6489  -0.1189   0.2135
 V51  S7   S  S     0   1.391   4.3346  -0.0842  -0.3588
 V51  O9   O  OS    0  -0.646   4.4435   0.9563  -1.3634
 V51  N10  N  NC2   0  -0.881   5.1004   0.4621   0.9848
 V51  O8   O  OS    0  -0.625   4.7165  -1.4368  -0.7112
 V51  C6   C  CR6   0   0.482   1.8977  -1.2817   0.3253
 V51  F12  F  F     0  -0.275   2.4179  -2.4767   0.0912
 V51  C1   C  CR6   0   0.399   0.5762  -1.2340   0.7305
 V51  F11  F  F     0  -0.289  -0.0609  -2.3888   0.8983
 V51  C3   C  CR6   0   0.398   0.7014   1.1199   0.9066
 V51  F13  F  F     0  -0.293   0.1531   2.3004   1.1932
 V51  C2   C  CR6   0  -0.046  -0.0765  -0.0347   1.0007
 V51  N25  N  NH1   0  -0.653  -1.4000  -0.0147   1.4329
 V51  C19  C  C     0   0.079  -2.4977  -0.0015   0.4377
 V51  C18  C  C     0  -0.430  -3.8014   0.0020   1.2407
 V51  C20  C  C     0  -0.423  -2.4745  -1.2388  -0.4620
 V51  C24  C  C     0  -0.418  -2.4569   1.2509  -0.4516
 V51  C23  C  C     0  -0.249  -3.6603   1.2719  -1.3982
 V51  C21  C  C     0  -0.419  -3.6269   0.0302  -2.2894
 V51  C15  C  CR16  0  -0.249  -3.6781  -1.2197  -1.4105
 V51  C22  C  C     0  -0.421  -4.9505   1.2789  -0.5756
 V51  C17  C  CR16  0  -0.254  -5.0050   0.0237   0.2976
 V51  C16  C  CH2   0  -0.420  -4.9707  -1.2192  -0.5928
 V51  H1   H  HNC2  0   0.425   5.3281  -0.2713   1.6480
 V51  H2   H  HNC2  0   0.428   5.9145   1.0255   0.7616
 V51  H3   H  HNH1  0   0.374  -1.5417   0.7596   2.0708
 V51  H4   H  H     0   0.236  -3.8346  -0.8835   1.8824
 V51  H5   H  H     0   0.230  -3.8272   0.8796   1.8967
 V51  H6   H  H     0   0.228  -1.5530  -1.2626  -1.0537
 V51  H7   H  H     0   0.235  -2.5021  -2.1436   0.1496
 V51  H8   H  H     0   0.228  -2.4615   2.1493   0.1749
 V51  H9   H  H     0   0.227  -1.5277   1.2640  -1.0330
 V51  H10  H  H     0   0.228  -3.6121   2.1723  -2.0176
 V51  H11  H  H     0   0.226  -4.4758   0.0393  -2.9795
 V51  H12  H  H     0   0.225  -2.7182   0.0269  -2.8998
 V51  H13  H  HCR6  0   0.230  -3.6407  -2.1134  -2.0399
 V51  H14  H  H     0   0.224  -4.9926   2.1771   0.0495
 V51  H15  H  H     0   0.226  -5.8212   1.3128  -1.2385
 V51  H16  H  HCR6  0   0.230  -5.9222   0.0271   0.8935
 V51  H17  H  HCH2  0   0.226  -5.8400  -1.2306  -1.2583
 V51  H18  H  HCH2  0   0.224  -5.0272  -2.1249   0.0200

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
 V51  C21  C15  single    1.529  0.020  1.529
 V51  C21  C23  single    1.529  0.020  1.529
 V51  C20  C15  single    1.533  0.020  1.533
 V51  C20  C19  single    1.530  0.020  1.530
 V51  C15  C16  single    1.530  0.020  1.530
 V51  F11  C1   single    1.329  0.020  1.329
 V51  C24  C23  single    1.531  0.020  1.531
 V51  C24  C19  single    1.537  0.020  1.537
 V51  N25  C19  single    1.482  0.020  1.482
 V51  N25  C2   single    1.392  0.020  1.392
 V51  C23  C22  single    1.530  0.020  1.530
 V51  C19  C18  single    1.531  0.020  1.531
 V51  C16  C17  single    1.529  0.020  1.529
 V51  C1   C2   aromatic  1.392  0.020  1.392
 V51  C1   C6   aromatic  1.383  0.020  1.383
 V51  C2   C3   aromatic  1.395  0.020  1.395
 V51  C22  C17  single    1.530  0.020  1.530
 V51  C18  C17  single    1.529  0.020  1.529
 V51  F12  C6   single    1.324  0.020  1.324
 V51  C6   C5   aromatic  1.389  0.020  1.389
 V51  C3   F13  single    1.333  0.020  1.333
 V51  C3   C4   aromatic  1.376  0.020  1.376
 V51  C5   C4   aromatic  1.391  0.020  1.391
 V51  C5   S7   single    1.781  0.020  1.781
 V51  C4   F14  single    1.326  0.020  1.326
 V51  N10  S7   single    1.640  0.020  1.640
 V51  S7   O8   double    1.449  0.020  1.449
 V51  S7   O9   double    1.450  0.020  1.450
 V51  N10  H1   single    0.890  0.020  1.040
 V51  N10  H2   single    0.890  0.020  1.040
 V51  N25  H3   single    0.890  0.020  1.040
 V51  C18  H4   single    0.970  0.020  1.090
 V51  C18  H5   single    0.970  0.020  1.090
 V51  C20  H6   single    0.970  0.020  1.090
 V51  C20  H7   single    0.970  0.020  1.090
 V51  C24  H8   single    0.970  0.020  1.090
 V51  C24  H9   single    0.970  0.020  1.090
 V51  C23  H10  single    0.970  0.020  1.090
 V51  C21  H11  single    0.970  0.020  1.090
 V51  C21  H12  single    0.970  0.020  1.090
 V51  C15  H13  single    0.970  0.020  1.090
 V51  C22  H14  single    0.970  0.020  1.090
 V51  C22  H15  single    0.970  0.020  1.090
 V51  C17  H16  single    0.970  0.020  1.090
 V51  C16  H17  single    0.970  0.020  1.090
 V51  C16  H18  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
 V51  C3   C4   C5   121.16  3.000
 V51  C5   C4   F14  120.28  3.000
 V51  C3   C4   F14  118.56  3.000
 V51  C6   C5   S7   123.66  3.000
 V51  S7   C5   C4   118.77  3.000
 V51  C6   C5   C4   117.53  3.000
 V51  O8   S7   N10  112.77  3.000
 V51  O8   S7   O9   118.78  3.000
 V51  N10  S7   O9   107.06  3.000
 V51  O9   S7   C5   107.92  3.000
 V51  O8   S7   C5   108.03  3.000
 V51  N10  S7   C5   100.68  3.000
 V51  H2   N10  H1   111.41  3.000
 V51  H2   N10  S7   112.29  3.000
 V51  H1   N10  S7   113.54  3.000
 V51  C1   C6   F12  117.28  3.000
 V51  F12  C6   C5   121.92  3.000
 V51  C1   C6   C5   120.77  3.000
 V51  C2   C1   F11  119.95  3.000
 V51  C2   C1   C6   122.32  3.000
 V51  F11  C1   C6   117.70  3.000
 V51  C2   C3   F13  119.28  3.000
 V51  F13  C3   C4   118.58  3.000
 V51  C2   C3   C4   122.14  3.000
 V51  N25  C2   C3   122.61  3.000
 V51  C3   C2   C1   116.01  3.000
 V51  N25  C2   C1   121.22  3.000
 V51  H3   N25  C19  108.21  3.000
 V51  H3   N25  C2   109.84  3.000
 V51  C19  N25  C2   119.72  3.000
 V51  C24  C19  C20  108.56  3.000
 V51  C24  C19  C18  108.92  3.000
 V51  C20  C19  C18  108.86  3.000
 V51  C18  C19  N25  106.17  3.000
 V51  C24  C19  N25  112.10  3.000
 V51  C20  C19  N25  112.12  3.000
 V51  H5   C18  H4   107.24  3.000
 V51  H5   C18  C17  109.83  3.000
 V51  H4   C18  C17  110.44  3.000
 V51  H5   C18  C19  109.63  3.000
 V51  H4   C18  C19  109.36  3.000
 V51  C17  C18  C19  110.29  3.000
 V51  H7   C20  H6   107.80  3.000
 V51  H7   C20  C15  109.69  3.000
 V51  H6   C20  C15  109.07  3.000
 V51  H7   C20  C19  109.89  3.000
 V51  H6   C20  C19  110.37  3.000
 V51  C15  C20  C19  109.99  3.000
 V51  H9   C24  H8   107.29  3.000
 V51  H9   C24  C23  109.76  3.000
 V51  H8   C24  C23  109.82  3.000
 V51  H9   C24  C19  109.83  3.000
 V51  H8   C24  C19  109.72  3.000
 V51  C23  C24  C19  110.37  3.000
 V51  H10  C23  C22  109.74  3.000
 V51  H10  C23  C21  109.72  3.000
 V51  C22  C23  C21  109.61  3.000
 V51  H10  C23  C24  109.07  3.000
 V51  C22  C23  C24  109.29  3.000
 V51  C21  C23  C24  109.39  3.000
 V51  H12  C21  H11  107.00  3.000
 V51  H12  C21  C15  110.24  3.000
 V51  H11  C21  C15  110.08  3.000
 V51  H12  C21  C23  110.22  3.000
 V51  H11  C21  C23  110.12  3.000
 V51  C15  C21  C23  109.15  3.000
 V51  H13  C15  C16  109.68  3.000
 V51  H13  C15  C21  109.63  3.000
 V51  C16  C15  C21  109.60  3.000
 V51  H13  C15  C20  108.61  3.000
 V51  C16  C15  C20  109.44  3.000
 V51  C21  C15  C20  109.86  3.000
 V51  H15  C22  H14  106.84  3.000
 V51  H15  C22  C17  110.03  3.000
 V51  H14  C22  C17  110.23  3.000
 V51  H15  C22  C23  110.19  3.000
 V51  H14  C22  C23  110.07  3.000
 V51  C17  C22  C23  109.45  3.000
 V51  H16  C17  C16  109.79  3.000
 V51  H16  C17  C22  109.76  3.000
 V51  C16  C17  C22  109.49  3.000
 V51  H16  C17  C18  108.91  3.000
 V51  C22  C17  C18  109.61  3.000
 V51  C16  C17  C18  109.27  3.000
 V51  H18  C16  H17  106.90  3.000
 V51  H18  C16  C17  110.19  3.000
 V51  H17  C16  C17  110.15  3.000
 V51  H18  C16  C15  110.03  3.000
 V51  H17  C16  C15  110.24  3.000
 V51  C17  C16  C15  109.29  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
 V51  CONST_01  C1   C2   C3  C4     0.00   0.0  0
 V51  CONST_02  C1   C6   C5  C4     0.00   0.0  0
 V51  CONST_03  C2   C1   C6  C5     0.00   0.0  0
 V51  CONST_04  C2   C3   C4  C5     0.00   0.0  0
 V51  CONST_05  C3   C2   C1  C6     0.00   0.0  0
 V51  CONST_06  C3   C4   C5  C6     0.00   0.0  0
 V51  CONST_07  C2   C3   C4  F14  180.00   0.0  0
 V51  CONST_08  C6   C5   C4  F14  180.00   0.0  0
 V51  CONST_09  N25  C2   C3  C4   180.00   0.0  0
 V51  CONST_10  F12  C6   C5  C4   180.00   0.0  0
 V51  CONST_11  F11  C1   C6  C5   180.00   0.0  0
 V51  CONST_12  F13  C3   C4  C5   180.00   0.0  0
 V51  CONST_13  C1   C6   C5  S7   180.00   0.0  0
 V51  CONST_14  C3   C4   C5  S7   180.00   0.0  0
 V51  CONST_15  N25  C2   C1  C6   180.00   0.0  0
 V51  CONST_16  C2   C1   C6  F12  180.00   0.0  0
 V51  CONST_17  F13  C3   C2  C1   180.00   0.0  0
 V51  CONST_18  C3   C2   C1  F11  180.00   0.0  0
 V51  Var_01    N10  S7   C5  C4    65.87  30.0  2
 V51  Var_02    H1   N10  S7  C5    84.54  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 V51  chir_01  C19  C20  N25  C18  positiv
 V51  chir_02  C23  C22  C24  C21  negativ
 V51  chir_03  C15  C16  C20  C21  positiv
 V51  chir_04  C17  C16  C22  C18  positiv

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
 V51  plan-1  F14  0.020
 V51  plan-1  C4   0.020
 V51  plan-1  C5   0.020
 V51  plan-1  S7   0.020
 V51  plan-1  C6   0.020
 V51  plan-1  F12  0.020
 V51  plan-1  C1   0.020
 V51  plan-1  F11  0.020
 V51  plan-1  C3   0.020
 V51  plan-1  F13  0.020
 V51  plan-1  C2   0.020
 V51  plan-1  N25  0.020
 V51  plan-2  C2   0.020
 V51  plan-2  N25  0.020
 V51  plan-2  C19  0.020
 V51  plan-2  H3   0.020

