# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 21:51:16 2022
#   Inital geometry file: a 122 line input string
#   Ligand name: (2~{S})-2-azanyl-~{N}-[3-[3-(dimethylsulfamoyl)phenyl]-2~{H}-indazol-5-yl]propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](N)C(=O)Nc1ccc2n[nH]c(c3cccc(c3)[S](=O)(=O)N(C)C)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
 UO2  UO2  (2~{S})-2-azanyl-~{N}-[3-[3-(dimethylsulfamoyl)phenyl]-2~{H}-indazol-5-yl]propanamide  ligand  48  27  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UO2
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
 UO2  N1   N  NR15  0  -0.485   5.4996  -14.3221   6.5821
 UO2  C4   C  CR56  0   0.232   7.0927  -14.8522   7.8308
 UO2  C6   C  CR16  0  -0.297   8.0116  -14.9991   8.8931
 UO2  C7   C  CR16  0  -0.292   9.1316  -15.7480   8.6826
 UO2  C8   C  CR6   0   0.353   9.3833  -16.3796   7.4266
 UO2  C13  C  CH1   0  -0.231  12.3352  -18.7479   7.5202
 UO2  C15  C  CH3   0  -0.652  11.8377  -19.9575   6.7301
 UO2  C17  C  CR16  0  -0.312   6.2340  -16.6315   3.8556
 UO2  C20  C  CR16  0  -0.231   5.0224  -14.7131   2.2522
 UO2  C21  C  CR16  0  -0.282   5.3204  -14.4259   3.5739
 UO2  C24  C  CH3   0  -0.537   8.2230  -17.3215   0.2257
 UO2  N23  N  N     0  -0.535   8.0167  -18.2367   1.3431
 UO2  C25  C  CH3   0  -0.542   9.0036  -18.0897   2.4062
 UO2  O26  O  OS    0  -0.645   6.4551  -19.4493   2.8801
 UO2  O27  O  OS    0  -0.645   5.6578  -18.6841   0.6294
 UO2  C18  C  CR6   0  -0.182   5.9500  -16.8959   2.5236
 UO2  C19  C  CR16  0  -0.238   5.3421  -15.9487   1.7101
 UO2  C16  C  CR6   0   0.073   5.9286  -15.3811   4.3922
 UO2  C2   C  CR5   0   0.408   6.2569  -15.0940   5.7825
 UO2  C3   C  CR56  0  -0.126   7.3434  -15.4737   6.5787
 UO2  C9   C  CR16  0  -0.433   8.5074  -16.2440   6.3810
 UO2  N5   N  N     0  -0.288   5.9536  -14.1546   7.8094
 UO2  N10  N  NH1   0  -0.735  10.5731  -17.1019   7.2245
 UO2  C11  C  C     0   0.503  11.1228  -17.9982   8.0838
 UO2  O12  O  O     0  -0.461  10.6859  -18.2191   9.1985
 UO2  N14  N  NH2   0  -0.769  13.2748  -19.1722   8.5332
 UO2  H1   H  HNR5  0   0.431   4.6130  -13.9032   6.3360
 UO2  H2   H  HCR6  0   0.263   7.8397  -14.5144   9.8452
 UO2  H3   H  HCR6  0   0.268   9.8574  -15.8456   9.4760
 UO2  H4   H  HCH1  0   0.254  12.8645  -18.0815   6.8320
 UO2  H5   H  HCH3  0   0.245  12.6840  -20.4883   6.2959
 UO2  H6   H  HCH3  0   0.231  11.2992  -20.6497   7.3801
 UO2  H7   H  HCH3  0   0.235  11.1692  -19.6656   5.9202
 UO2  H8   H  HCR6  0   0.291   6.6632  -17.3974   4.4878
 UO2  H9   H  HCR6  0   0.278   4.5469  -13.9634   1.6347
 UO2  H10  H  HCR6  0   0.272   5.0907  -13.4418   3.9633
 UO2  H11  H  HCH3  0   0.269   9.2306  -17.4822  -0.1536
 UO2  H12  H  HCH3  0   0.268   7.5263  -17.5295  -0.5809
 UO2  H13  H  HCH3  0   0.237   8.1309  -16.2712   0.5210
 UO2  H14  H  HCH3  0   0.268   8.8730  -18.8539   3.1668
 UO2  H15  H  HCH3  0   0.270   9.9895  -18.2223   1.9640
 UO2  H16  H  HCH3  0   0.240   8.9722  -17.1015   2.8776
 UO2  H17  H  HCR6  0   0.289   5.1120  -16.1637   0.6759
 UO2  H18  H  HCR6  0   0.273   8.7205  -16.7146   5.4285
 UO2  H19  H  HNH1  0   0.411  10.9535  -17.0708   6.2899
 UO2  H20  H  HNH2  0   0.349  13.6329  -18.3694   9.0356
 UO2  H21  H  HNH2  0   0.341  12.7996  -19.7442   9.2216
 UO2  S22  S  S     0   1.369   6.4480  -18.4516   1.8252

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
 UO2  C24  N23  single    1.459  0.020  1.459
 UO2  O27  S22  double    1.452  0.020  1.452
 UO2  N23  S22  single    1.655  0.020  1.655
 UO2  N23  C25  single    1.458  0.020  1.458
 UO2  S22  C18  single    1.776  0.020  1.776
 UO2  S22  O26  double    1.452  0.020  1.452
 UO2  C19  C18  aromatic  1.389  0.020  1.389
 UO2  C19  C20  aromatic  1.387  0.020  1.387
 UO2  C18  C17  aromatic  1.387  0.020  1.387
 UO2  C20  C21  aromatic  1.385  0.020  1.385
 UO2  C17  C16  aromatic  1.395  0.020  1.395
 UO2  C21  C16  aromatic  1.397  0.020  1.397
 UO2  C16  C2   single    1.457  0.020  1.457
 UO2  C2   N1   aromatic  1.345  0.020  1.345
 UO2  C2   C3   aromatic  1.400  0.020  1.400
 UO2  N1   N5   aromatic  1.319  0.020  1.319
 UO2  C9   C3   aromatic  1.410  0.020  1.410
 UO2  C9   C8   aromatic  1.371  0.020  1.371
 UO2  C3   C4   aromatic  1.420  0.020  1.420
 UO2  C15  C13  single    1.528  0.020  1.528
 UO2  N5   C4   aromatic  1.336  0.020  1.336
 UO2  N10  C8   single    1.407  0.020  1.407
 UO2  N10  C11  single    1.358  0.020  1.358
 UO2  C8   C7   aromatic  1.428  0.020  1.428
 UO2  C4   C6   aromatic  1.412  0.020  1.412
 UO2  C13  C11  single    1.533  0.020  1.533
 UO2  C13  N14  single    1.445  0.020  1.445
 UO2  C11  O12  double    1.217  0.020  1.217
 UO2  C7   C6   aromatic  1.364  0.020  1.364
 UO2  N1   H1   single    0.860  0.020  1.020
 UO2  C6   H2   single    0.930  0.020  1.080
 UO2  C7   H3   single    0.930  0.020  1.080
 UO2  C13  H4   single    0.970  0.020  1.090
 UO2  C15  H5   single    0.970  0.020  1.090
 UO2  C15  H6   single    0.970  0.020  1.090
 UO2  C15  H7   single    0.970  0.020  1.090
 UO2  C17  H8   single    0.930  0.020  1.080
 UO2  C20  H9   single    0.930  0.020  1.080
 UO2  C21  H10  single    0.930  0.020  1.080
 UO2  C24  H11  single    0.970  0.020  1.090
 UO2  C24  H12  single    0.970  0.020  1.090
 UO2  C24  H13  single    0.970  0.020  1.090
 UO2  C25  H14  single    0.970  0.020  1.090
 UO2  C25  H15  single    0.970  0.020  1.090
 UO2  C25  H16  single    0.970  0.020  1.090
 UO2  C19  H17  single    0.930  0.020  1.080
 UO2  C9   H18  single    0.930  0.020  1.080
 UO2  N10  H19  single    0.860  0.020  1.020
 UO2  N14  H20  single    0.890  0.020  1.040
 UO2  N14  H21  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
 UO2  H1   N1   N5   118.40  3.000
 UO2  H1   N1   C2   125.94  3.000
 UO2  N5   N1   C2   115.61  3.000
 UO2  N5   C4   C3   111.40  3.000
 UO2  N5   C4   C6   128.40  3.000
 UO2  C3   C4   C6   120.18  3.000
 UO2  H2   C6   C7   120.82  3.000
 UO2  H2   C6   C4   120.78  3.000
 UO2  C7   C6   C4   118.39  3.000
 UO2  H3   C7   C8   119.20  3.000
 UO2  H3   C7   C6   119.23  3.000
 UO2  C8   C7   C6   121.56  3.000
 UO2  N10  C8   C9   118.80  3.000
 UO2  N10  C8   C7   120.16  3.000
 UO2  C9   C8   C7   120.96  3.000
 UO2  H4   C13  N14  107.76  3.000
 UO2  H4   C13  C11  108.42  3.000
 UO2  N14  C13  C11  113.58  3.000
 UO2  H4   C13  C15  108.32  3.000
 UO2  N14  C13  C15  109.97  3.000
 UO2  C11  C13  C15  108.65  3.000
 UO2  H7   C15  H6   108.04  3.000
 UO2  H7   C15  H5   108.11  3.000
 UO2  H6   C15  H5   108.16  3.000
 UO2  H7   C15  C13  111.83  3.000
 UO2  H6   C15  C13  110.78  3.000
 UO2  H5   C15  C13  109.81  3.000
 UO2  H8   C17  C16  119.79  3.000
 UO2  H8   C17  C18  120.49  3.000
 UO2  C16  C17  C18  119.70  3.000
 UO2  H9   C20  C19  119.72  3.000
 UO2  H9   C20  C21  119.72  3.000
 UO2  C19  C20  C21  120.55  3.000
 UO2  H10  C21  C16  120.20  3.000
 UO2  H10  C21  C20  119.07  3.000
 UO2  C16  C21  C20  120.72  3.000
 UO2  H13  C24  H12  109.28  3.000
 UO2  H13  C24  H11  108.27  3.000
 UO2  H12  C24  H11  107.87  3.000
 UO2  H13  C24  N23  112.53  3.000
 UO2  H12  C24  N23  110.97  3.000
 UO2  H11  C24  N23  107.77  3.000
 UO2  S22  N23  C25  116.25  3.000
 UO2  C25  N23  C24  113.55  3.000
 UO2  S22  N23  C24  116.01  3.000
 UO2  H16  C25  H15  108.10  3.000
 UO2  H16  C25  H14  109.27  3.000
 UO2  H15  C25  H14  107.92  3.000
 UO2  H16  C25  N23  112.66  3.000
 UO2  H15  C25  N23  107.73  3.000
 UO2  H14  C25  N23  111.00  3.000
 UO2  C19  C18  S22  119.32  3.000
 UO2  C19  C18  C17  121.47  3.000
 UO2  S22  C18  C17  119.14  3.000
 UO2  H17  C19  C18  121.19  3.000
 UO2  H17  C19  C20  120.14  3.000
 UO2  C18  C19  C20  118.66  3.000
 UO2  C2   C16  C21  121.48  3.000
 UO2  C2   C16  C17  119.64  3.000
 UO2  C21  C16  C17  118.88  3.000
 UO2  C3   C2   C16  131.63  3.000
 UO2  C3   C2   N1   104.75  3.000
 UO2  C16  C2   N1   123.61  3.000
 UO2  C9   C3   C2   135.19  3.000
 UO2  C9   C3   C4   120.56  3.000
 UO2  C2   C3   C4   104.23  3.000
 UO2  H18  C9   C3   121.53  3.000
 UO2  H18  C9   C8   120.12  3.000
 UO2  C3   C9   C8   118.34  3.000
 UO2  C4   N5   N1   104.01  3.000
 UO2  H19  N10  C11  116.99  3.000
 UO2  H19  N10  C8   115.84  3.000
 UO2  C11  N10  C8   126.19  3.000
 UO2  O12  C11  N10  123.64  3.000
 UO2  O12  C11  C13  122.12  3.000
 UO2  N10  C11  C13  114.22  3.000
 UO2  H21  N14  H20  106.04  3.000
 UO2  H21  N14  C13  109.69  3.000
 UO2  H20  N14  C13  110.17  3.000
 UO2  C18  S22  O27  108.15  3.000
 UO2  C18  S22  O26  108.51  3.000
 UO2  O27  S22  O26  119.40  3.000
 UO2  O26  S22  N23  107.23  3.000
 UO2  C18  S22  N23  105.45  3.000
 UO2  O27  S22  N23  107.26  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
 UO2  CONST_03  C9   C3   C2   N1    180.00   0.0  0
 UO2  CONST_04  C4   C3   C2   N1      0.00   0.0  0
 UO2  CONST_05  C3   C4   N5   N1      0.00   0.0  0
 UO2  CONST_06  C6   C4   N5   N1    180.00   0.0  0
 UO2  CONST_07  C16  C2   C3   C4    180.00   0.0  0
 UO2  CONST_08  C8   C9   C3   C4      0.00   0.0  0
 UO2  CONST_09  C2   N1   N5   C4      0.00   0.0  0
 UO2  CONST_10  C8   C7   C6   C4      0.00   0.0  0
 UO2  CONST_11  C2   C3   C4   C6    180.00   0.0  0
 UO2  CONST_12  C9   C3   C4   C6      0.00   0.0  0
 UO2  CONST_13  C9   C8   C7   C6      0.00   0.0  0
 UO2  CONST_14  C3   C9   C8   C7      0.00   0.0  0
 UO2  CONST_15  C3   C4   C6   C7      0.00   0.0  0
 UO2  CONST_16  N5   C4   C6   C7    180.00   0.0  0
 UO2  CONST_17  C2   C3   C9   C8    180.00   0.0  0
 UO2  CONST_18  C20  C19  C18  C17     0.00   0.0  0
 UO2  CONST_19  C20  C21  C16  C17     0.00   0.0  0
 UO2  CONST_21  C2   C16  C21  C20   180.00   0.0  0
 UO2  CONST_22  C18  C19  C20  C21     0.00   0.0  0
 UO2  CONST_23  C18  C17  C16  C21     0.00   0.0  0
 UO2  CONST_25  C2   C16  C17  C18   180.00   0.0  0
 UO2  CONST_26  C16  C17  C18  C19     0.00   0.0  0
 UO2  CONST_27  C16  C21  C20  C19     0.00   0.0  0
 UO2  CONST_28  N5   N1   C2   C16   180.00   0.0  0
 UO2  CONST_29  C9   C3   C2   C16     0.00   0.0  0
 UO2  CONST_30  N5   C4   C3   C2      0.00   0.0  0
 UO2  CONST_31  N5   N1   C2   C3      0.00   0.0  0
 UO2  CONST_32  N5   C4   C3   C9    180.00   0.0  0
 UO2  CONST_33  N10  C8   C7   C6    180.00   0.0  0
 UO2  CONST_34  S22  C18  C19  C20   180.00   0.0  0
 UO2  CONST_35  C16  C17  C18  S22   180.00   0.0  0
 UO2  CONST_36  N10  C8   C9   C3    180.00   0.0  0
 UO2  CONST_37  H18  C9   C3   C4    180.00   0.0  0
 UO2  CONST_38  H1   N1   N5   C4    180.00   0.0  0
 UO2  CONST_39  H3   C7   C6   C4    180.00   0.0  0
 UO2  CONST_40  H2   C6   C7   C8    180.00   0.0  0
 UO2  CONST_41  H17  C19  C18  C17   180.00   0.0  0
 UO2  CONST_42  H10  C21  C16  C17   180.00   0.0  0
 UO2  CONST_43  H8   C17  C16  C21   180.00   0.0  0
 UO2  CONST_44  H9   C20  C19  C18   180.00   0.0  0
 UO2  CONST_48  C13  C11  N10  C8    180.00   0.0  0
 UO2  CONST_49  O12  C11  N10  C8      0.00   0.0  0
 UO2  Var_01    O27  S22  C18  C17   160.20  30.0  1
 UO2  Var_02    C18  S22  N23  C24   -67.93  30.0  3
 UO2  Var_03    H14  C25  N23  C24  -174.26  30.0  3
 UO2  Var_04    H11  C24  N23  C25    56.68  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
 UO2  chir_01  C13  C15  C11  N14  negativ

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
 UO2  plan-1  C17  0.020
 UO2  plan-1  C20  0.020
 UO2  plan-1  C21  0.020
 UO2  plan-1  C18  0.020
 UO2  plan-1  C19  0.020
 UO2  plan-1  C16  0.020
 UO2  plan-1  C2   0.020
 UO2  plan-1  H8   0.020
 UO2  plan-1  H9   0.020
 UO2  plan-1  H10  0.020
 UO2  plan-1  H17  0.020
 UO2  plan-1  S22  0.020
 UO2  plan-2  N1   0.020
 UO2  plan-2  C4   0.020
 UO2  plan-2  C6   0.020
 UO2  plan-2  C7   0.020
 UO2  plan-2  C8   0.020
 UO2  plan-2  C16  0.020
 UO2  plan-2  C2   0.020
 UO2  plan-2  C3   0.020
 UO2  plan-2  C9   0.020
 UO2  plan-2  N5   0.020
 UO2  plan-2  N10  0.020
 UO2  plan-2  H1   0.020
 UO2  plan-2  H2   0.020
 UO2  plan-2  H3   0.020
 UO2  plan-2  H18  0.020
 UO2  plan-3  C8   0.020
 UO2  plan-3  C13  0.020
 UO2  plan-3  N10  0.020
 UO2  plan-3  C11  0.020
 UO2  plan-3  O12  0.020
 UO2  plan-3  H19  0.020

