# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 17:40:41 2020
#   Inital geometry file: a 63 line input string
#   Ligand name: ~{N}-(1~{H}-indazol-4-yl)methanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)Nc1cccc2[nH]ncc12
#
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
 6DP  6DP  ~{N}-(1~{H}-indazol-4-yl)methanesulfonamide  ligand  23  14  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_6DP
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
 6DP  C1  C  CR56  0  -0.101   1.2449  -0.2826   0.1120
 6DP  C2  C  CR56  0   0.420   2.4224   0.4342  -0.1599
 6DP  C3  C  CR15  0  -0.129   1.5820  -1.6328  -0.1724
 6DP  C4  C  CR16  0  -0.288   2.5022   1.8243  -0.0219
 6DP  C5  C  CR16  0  -0.277   1.3648   2.4641   0.4125
 6DP  C6  C  CR16  0  -0.290   0.1764   1.7686   0.7119
 6DP  O1  O  OS    0  -0.650  -2.7145   1.2337  -0.3014
 6DP  S   S  S     0   1.316  -2.4022  -0.1773  -0.1660
 6DP  O   O  OS    0  -0.662  -3.3976  -1.0896   0.3700
 6DP  C7  C  CH3   0  -0.797  -1.8573  -0.7781  -1.7477
 6DP  C   C  CR6   0   0.222   0.1013   0.4019   0.5580
 6DP  N1  N  NR15  0  -0.544   3.3266  -0.4881  -0.5612
 6DP  N2  N  N     0  -0.219   2.8266  -1.7229  -0.5695
 6DP  H1  H  HCR5  0   0.270   0.9667  -2.5166  -0.0964
 6DP  H2  H  HCR6  0   0.276   3.4096   2.3688  -0.2449
 6DP  H3  H  HCR6  0   0.267   1.3793   3.5382   0.5407
 6DP  H4  H  HCR6  0   0.268  -0.6790   2.3177   1.0780
 6DP  H5  H  HCH3  0   0.294  -1.0197  -0.1773  -2.0955
 6DP  H6  H  HCH3  0   0.295  -1.5644  -1.8210  -1.6540
 6DP  H7  H  HCH3  0   0.313  -2.6898  -0.6855  -2.4430
 6DP  H8  H  HNC1  0   0.421  -0.9516  -1.2627   1.1661
 6DP  H9  H  HNR5  0   0.421   4.2821  -0.3341  -0.8401
 6DP  N   N  NC1   0  -0.828  -1.0869  -0.3078   0.8498

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
 6DP  O1  S   double    1.452  0.020  1.452
 6DP  N   S   single    1.667  0.020  1.667
 6DP  N   C   single    1.414  0.020  1.414
 6DP  S   O   double    1.453  0.020  1.453
 6DP  S   C7  single    1.778  0.020  1.778
 6DP  C   C6  aromatic  1.377  0.020  1.377
 6DP  C   C1  aromatic  1.406  0.020  1.406
 6DP  C6  C5  aromatic  1.409  0.020  1.409
 6DP  C1  C3  aromatic  1.420  0.020  1.420
 6DP  C1  C2  aromatic  1.405  0.020  1.405
 6DP  C5  C4  aromatic  1.375  0.020  1.375
 6DP  C3  N2  aromatic  1.310  0.020  1.310
 6DP  C2  C4  aromatic  1.399  0.020  1.399
 6DP  C2  N1  aromatic  1.352  0.020  1.352
 6DP  N2  N1  aromatic  1.332  0.020  1.332
 6DP  C3  H1  single    0.930  0.020  1.080
 6DP  C4  H2  single    0.930  0.020  1.080
 6DP  C5  H3  single    0.930  0.020  1.080
 6DP  C6  H4  single    0.930  0.020  1.080
 6DP  C7  H5  single    0.970  0.020  1.090
 6DP  C7  H6  single    0.970  0.020  1.090
 6DP  C7  H7  single    0.970  0.020  1.090
 6DP  N   H8  single    0.890  0.020  1.040
 6DP  N1  H9  single    0.860  0.020  1.020

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
 6DP  C   C1  C3  136.02  3.000
 6DP  C3  C1  C2  104.32  3.000
 6DP  C   C1  C2  119.66  3.000
 6DP  N1  C2  C4  131.96  3.000
 6DP  N1  C2  C1  105.65  3.000
 6DP  C4  C2  C1  122.38  3.000
 6DP  H1  C3  N2  120.44  3.000
 6DP  H1  C3  C1  128.97  3.000
 6DP  N2  C3  C1  110.59  3.000
 6DP  H2  C4  C5  121.65  3.000
 6DP  H2  C4  C2  121.85  3.000
 6DP  C5  C4  C2  116.50  3.000
 6DP  H3  C5  C6  118.44  3.000
 6DP  H3  C5  C4  119.22  3.000
 6DP  C6  C5  C4  122.34  3.000
 6DP  H4  C6  C   119.93  3.000
 6DP  H4  C6  C5  119.27  3.000
 6DP  C   C6  C5  120.80  3.000
 6DP  N   S   C7  105.90  3.000
 6DP  C7  S   O   109.03  3.000
 6DP  N   S   O   105.47  3.000
 6DP  C7  S   O1  108.15  3.000
 6DP  O   S   O1  119.83  3.000
 6DP  N   S   O1  107.62  3.000
 6DP  H7  C7  H6  110.04  3.000
 6DP  H7  C7  H5  109.73  3.000
 6DP  H6  C7  H5  110.48  3.000
 6DP  H7  C7  S   107.77  3.000
 6DP  H6  C7  S   109.27  3.000
 6DP  H5  C7  S   109.50  3.000
 6DP  N   C   C6  121.38  3.000
 6DP  C6  C   C1  118.32  3.000
 6DP  N   C   C1  120.30  3.000
 6DP  H9  N1  N2  119.74  3.000
 6DP  H9  N1  C2  127.74  3.000
 6DP  N2  N1  C2  112.52  3.000
 6DP  N1  N2  C3  106.92  3.000
 6DP  H8  N   C   115.11  3.000
 6DP  H8  N   S   111.64  3.000
 6DP  C   N   S   119.86  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
 6DP  CONST_01  C5  C6  C   C1    0.00   0.0  0
 6DP  CONST_02  N1  N2  C3  C1    0.00   0.0  0
 6DP  CONST_03  C5  C4  C2  C1    0.00   0.0  0
 6DP  CONST_04  N2  N1  C2  C1    0.00   0.0  0
 6DP  CONST_05  C6  C   C1  C2    0.00   0.0  0
 6DP  CONST_06  N2  C3  C1  C2    0.00   0.0  0
 6DP  CONST_07  C6  C5  C4  C2    0.00   0.0  0
 6DP  CONST_08  C3  N2  N1  C2    0.00   0.0  0
 6DP  CONST_09  C6  C   C1  C3  180.00   0.0  0
 6DP  CONST_10  C4  C2  C1  C3  180.00   0.0  0
 6DP  CONST_11  N1  C2  C1  C3    0.00   0.0  0
 6DP  CONST_12  C   C6  C5  C4    0.00   0.0  0
 6DP  CONST_13  C   C1  C2  C4    0.00   0.0  0
 6DP  CONST_14  N2  N1  C2  C4  180.00   0.0  0
 6DP  CONST_15  N1  C2  C4  C5  180.00   0.0  0
 6DP  CONST_16  N2  C3  C1  C   180.00   0.0  0
 6DP  CONST_17  N1  C2  C1  C   180.00   0.0  0
 6DP  CONST_18  N   C   C1  C2  180.00   0.0  0
 6DP  CONST_19  N   C   C1  C3    0.00   0.0  0
 6DP  CONST_20  N   C   C6  C5  180.00   0.0  0
 6DP  CONST_21  H4  C6  C   C1  180.00   0.0  0
 6DP  CONST_22  H2  C4  C2  C1  180.00   0.0  0
 6DP  CONST_23  H9  N1  C2  C1  180.00   0.0  0
 6DP  CONST_24  H1  C3  C1  C2  180.00   0.0  0
 6DP  CONST_25  H3  C5  C4  C2  180.00   0.0  0
 6DP  Var_01    C   N   S   O1  -54.76  30.0  1
 6DP  Var_02    H5  C7  S   O1   55.68  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
 6DP  plan-1  C1  0.020
 6DP  plan-1  C2  0.020
 6DP  plan-1  C3  0.020
 6DP  plan-1  C4  0.020
 6DP  plan-1  C5  0.020
 6DP  plan-1  C6  0.020
 6DP  plan-1  C   0.020
 6DP  plan-1  N1  0.020
 6DP  plan-1  N2  0.020
 6DP  plan-1  H1  0.020
 6DP  plan-1  H2  0.020
 6DP  plan-1  H3  0.020
 6DP  plan-1  H4  0.020
 6DP  plan-1  H9  0.020
 6DP  plan-1  N   0.020
 6DP  plan-2  S   0.020
 6DP  plan-2  C   0.020
 6DP  plan-2  H8  0.020
 6DP  plan-2  N   0.020

