# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 16:10:39 2020
#   Inital geometry file: a 127 line input string
#   Ligand name: 2-[{2-[(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl}(1H-indazol-4-yl)amino]ethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCN(c1ccnc(Nc2ccc3CN[S](=O)(=O)c3c2)n1)c4cccc5[nH]ncc45
#
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
 4DL  4DL  2-[{2-[(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl}(1H-indazol-4-yl)amino]ethanol  ligand  50  31  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_4DL
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
 4DL  O01  O  OH1   0  -0.660   5.7649  -0.9827  -1.5723
 4DL  C03  C  CH2   0  -0.148   5.3756  -2.2506  -1.1023
 4DL  C06  C  CH2   0  -0.375   4.8933  -2.1191   0.3298
 4DL  N09  N  NT    0  -0.591   3.6916  -1.3085   0.4663
 4DL  C10  C  CR6   0   0.540   2.4573  -1.8241   0.2373
 4DL  C11  C  CR16  0  -0.440   2.2533  -3.1607  -0.1715
 4DL  C13  C  CR16  0  -0.005   0.9491  -3.5386  -0.3633
 4DL  N15  N  N     0  -0.494  -0.0992  -2.7320  -0.1919
 4DL  C16  C  CR6   0   0.605   0.2021  -1.5028   0.2008
 4DL  N17  N  NH1   0  -0.777  -0.7954  -0.5902   0.4166
 4DL  C19  C  CR6   0   0.373  -2.1689  -0.6774   0.2752
 4DL  C20  C  CR16  0  -0.291  -2.8549  -1.7994  -0.2203
 4DL  C22  C  CR16  0  -0.296  -4.2357  -1.8016  -0.3383
 4DL  C24  C  CR56  0   0.123  -4.9706  -0.6867   0.0297
 4DL  C25  C  CH2   0  -0.293  -6.4554  -0.4896  -0.0290
 4DL  N28  N  NR15  0  -0.761  -6.7115   0.7214   0.7491
 4DL  S30  S  S     0   1.413  -5.3897   1.7171   0.8690
 4DL  O31  O  OS    0  -0.657  -5.2581   2.2093   2.2318
 4DL  O32  O  OS    0  -0.659  -5.3407   2.7271  -0.1822
 4DL  C33  C  CR56  0  -0.224  -4.2790   0.4021   0.5165
 4DL  C34  C  CR16  0  -0.373  -2.9082   0.4486   0.6524
 4DL  N36  N  N     0  -0.515   1.4186  -1.0190   0.4292
 4DL  C37  C  CR6   0   0.271   3.8453   0.0774   0.7208
 4DL  C38  C  CR16  0  -0.318   4.3388   0.5214   1.9264
 4DL  C40  C  CR16  0  -0.277   4.5324   1.8960   2.1742
 4DL  C42  C  CR16  0  -0.298   4.2267   2.8554   1.2375
 4DL  C44  C  CR56  0   0.403   3.7220   2.3965   0.0147
 4DL  N45  N  NR15  0  -0.550   3.3455   3.0513  -1.1093
 4DL  N47  N  N     0  -0.232   2.9410   2.2173  -2.0700
 4DL  C48  C  CR15  0  -0.125   3.0446   1.0044  -1.5887
 4DL  C50  C  CR56  0  -0.048   3.5350   1.0323  -0.2586
 4DL  H1   H  HOH1  0   0.457   5.6809  -0.9708  -2.5287
 4DL  H2   H  HCH2  0   0.211   4.5818  -2.6834  -1.7209
 4DL  H3   H  HCH2  0   0.206   6.2102  -2.9644  -1.1115
 4DL  H4   H  HCH2  0   0.261   4.7246  -3.1113   0.7507
 4DL  H5   H  HCH2  0   0.278   5.6735  -1.6636   0.9403
 4DL  H6   H  HCR6  0   0.277   3.0523  -3.8637  -0.3429
 4DL  H7   H  HCR6  0   0.269   0.7242  -4.5504  -0.6815
 4DL  H8   H  HNH1  0   0.410  -0.4465   0.3014   0.7353
 4DL  H9   H  HCR6  0   0.300  -2.2984  -2.6753  -0.5098
 4DL  H10  H  HCR6  0   0.269  -4.7308  -2.6850  -0.7209
 4DL  H11  H  HCH2  0   0.275  -6.7940  -0.3874  -1.0636
 4DL  H12  H  HCH2  0   0.280  -6.9896  -1.3268   0.4209
 4DL  H13  H  HNR5  0   0.423  -7.5709   1.2129   0.5311
 4DL  H14  H  HCR6  0   0.295  -2.4136   1.3289   1.0447
 4DL  H15  H  HCR6  0   0.261   4.5836  -0.1946   2.7008
 4DL  H16  H  HCR6  0   0.262   4.9263   2.2000   3.1350
 4DL  H17  H  HCR6  0   0.271   4.3732   3.9084   1.4365
 4DL  H18  H  HNR5  0   0.416   3.3525   4.0436  -1.2789
 4DL  H19  H  HCR5  0   0.258   2.7721   0.1501  -2.1886

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
 4DL  C42  C40  aromatic  1.375  0.020  1.375
 4DL  C42  C44  aromatic  1.400  0.020  1.400
 4DL  C40  C38  aromatic  1.410  0.020  1.410
 4DL  C44  N45  aromatic  1.354  0.020  1.354
 4DL  C44  C50  aromatic  1.404  0.020  1.404
 4DL  N45  N47  aromatic  1.335  0.020  1.335
 4DL  C38  C37  aromatic  1.376  0.020  1.376
 4DL  C50  C37  aromatic  1.403  0.020  1.403
 4DL  C50  C48  aromatic  1.418  0.020  1.418
 4DL  N47  C48  aromatic  1.309  0.020  1.309
 4DL  C37  N09  single    1.417  0.020  1.417
 4DL  C11  C13  aromatic  1.371  0.020  1.371
 4DL  C11  C10  aromatic  1.412  0.020  1.412
 4DL  C13  N15  aromatic  1.334  0.020  1.334
 4DL  N09  C10  single    1.357  0.020  1.357
 4DL  N09  C06  single    1.456  0.020  1.456
 4DL  C10  N36  aromatic  1.328  0.020  1.328
 4DL  C06  C03  single    1.517  0.020  1.517
 4DL  N15  C16  aromatic  1.325  0.020  1.325
 4DL  O01  C03  single    1.407  0.020  1.407
 4DL  N36  C16  aromatic  1.329  0.020  1.329
 4DL  C16  N17  single    1.369  0.020  1.369
 4DL  N17  C19  single    1.383  0.020  1.383
 4DL  C19  C34  aromatic  1.399  0.020  1.399
 4DL  C19  C20  aromatic  1.405  0.020  1.405
 4DL  C34  C33  aromatic  1.378  0.020  1.378
 4DL  O32  S30  double    1.459  0.020  1.459
 4DL  C20  C22  aromatic  1.386  0.020  1.386
 4DL  C33  S30  single    1.757  0.020  1.757
 4DL  C33  C24  aromatic  1.379  0.020  1.379
 4DL  S30  O31  double    1.455  0.020  1.455
 4DL  S30  N28  single    1.659  0.020  1.659
 4DL  C22  C24  aromatic  1.385  0.020  1.385
 4DL  C24  C25  single    1.499  0.020  1.499
 4DL  N28  C25  single    1.462  0.020  1.462
 4DL  O01  H1   single    0.850  0.020  0.980
 4DL  C03  H2   single    0.970  0.020  1.090
 4DL  C03  H3   single    0.970  0.020  1.090
 4DL  C06  H4   single    0.970  0.020  1.090
 4DL  C06  H5   single    0.970  0.020  1.090
 4DL  C11  H6   single    0.930  0.020  1.080
 4DL  C13  H7   single    0.930  0.020  1.080
 4DL  N17  H8   single    0.860  0.020  1.020
 4DL  C20  H9   single    0.930  0.020  1.080
 4DL  C22  H10  single    0.930  0.020  1.080
 4DL  C25  H11  single    0.970  0.020  1.090
 4DL  C25  H12  single    0.970  0.020  1.090
 4DL  N28  H13  single    0.890  0.020  1.040
 4DL  C34  H14  single    0.930  0.020  1.080
 4DL  C38  H15  single    0.930  0.020  1.080
 4DL  C40  H16  single    0.930  0.020  1.080
 4DL  C42  H17  single    0.930  0.020  1.080
 4DL  N45  H18  single    0.860  0.020  1.020
 4DL  C48  H19  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
 4DL  H1   O01  C03  108.64  3.000
 4DL  H3   C03  H2   106.81  3.000
 4DL  H3   C03  C06  107.81  3.000
 4DL  H2   C03  C06  109.69  3.000
 4DL  H3   C03  O01  111.88  3.000
 4DL  H2   C03  O01  111.59  3.000
 4DL  C06  C03  O01  108.98  3.000
 4DL  H5   C06  H4   105.94  3.000
 4DL  H5   C06  N09  107.79  3.000
 4DL  H4   C06  N09  110.04  3.000
 4DL  H5   C06  C03  109.71  3.000
 4DL  H4   C06  C03  109.54  3.000
 4DL  N09  C06  C03  113.53  3.000
 4DL  C37  N09  C10  120.03  3.000
 4DL  C10  N09  C06  121.56  3.000
 4DL  C37  N09  C06  118.14  3.000
 4DL  N36  C10  C11  120.16  3.000
 4DL  N36  C10  N09  117.17  3.000
 4DL  C11  C10  N09  122.66  3.000
 4DL  H6   C11  C13  120.19  3.000
 4DL  H6   C11  C10  123.79  3.000
 4DL  C13  C11  C10  116.01  3.000
 4DL  H7   C13  N15  116.04  3.000
 4DL  H7   C13  C11  119.71  3.000
 4DL  N15  C13  C11  124.25  3.000
 4DL  C16  N15  C13  114.86  3.000
 4DL  N36  C16  N17  113.40  3.000
 4DL  N17  C16  N15  119.96  3.000
 4DL  N36  C16  N15  126.64  3.000
 4DL  H8   N17  C19  115.55  3.000
 4DL  H8   N17  C16  112.76  3.000
 4DL  C19  N17  C16  131.69  3.000
 4DL  C34  C19  C20  118.66  3.000
 4DL  C20  C19  N17  124.82  3.000
 4DL  C34  C19  N17  116.51  3.000
 4DL  H9   C20  C22  119.38  3.000
 4DL  H9   C20  C19  119.44  3.000
 4DL  C22  C20  C19  121.18  3.000
 4DL  H10  C22  C24  120.54  3.000
 4DL  H10  C22  C20  119.15  3.000
 4DL  C24  C22  C20  120.32  3.000
 4DL  C33  C24  C25  114.01  3.000
 4DL  C25  C24  C22  128.39  3.000
 4DL  C33  C24  C22  117.60  3.000
 4DL  H12  C25  H11  108.09  3.000
 4DL  H12  C25  N28  109.30  3.000
 4DL  H11  C25  N28  111.84  3.000
 4DL  H12  C25  C24  111.61  3.000
 4DL  H11  C25  C24  110.86  3.000
 4DL  N28  C25  C24  105.16  3.000
 4DL  H13  N28  S30  113.57  3.000
 4DL  H13  N28  C25  115.82  3.000
 4DL  S30  N28  C25  113.33  3.000
 4DL  C33  S30  O32  110.63  3.000
 4DL  C33  S30  O31  112.58  3.000
 4DL  O32  S30  O31  115.96  3.000
 4DL  O31  S30  N28  110.05  3.000
 4DL  C33  S30  N28   92.29  3.000
 4DL  O32  S30  N28  112.97  3.000
 4DL  C34  C33  S30  125.71  3.000
 4DL  S30  C33  C24  110.17  3.000
 4DL  C34  C33  C24  124.08  3.000
 4DL  H14  C34  C33  121.14  3.000
 4DL  H14  C34  C19  120.70  3.000
 4DL  C33  C34  C19  118.16  3.000
 4DL  C16  N36  C10  118.06  3.000
 4DL  C50  C37  C38  118.12  3.000
 4DL  C50  C37  N09  121.08  3.000
 4DL  C38  C37  N09  120.77  3.000
 4DL  H15  C38  C40  119.20  3.000
 4DL  H15  C38  C37  119.62  3.000
 4DL  C40  C38  C37  121.17  3.000
 4DL  H16  C40  C42  119.33  3.000
 4DL  H16  C40  C38  118.68  3.000
 4DL  C42  C40  C38  122.00  3.000
 4DL  H17  C42  C44  121.91  3.000
 4DL  H17  C42  C40  121.58  3.000
 4DL  C44  C42  C40  116.50  3.000
 4DL  C50  C44  N45  105.74  3.000
 4DL  C50  C44  C42  122.45  3.000
 4DL  N45  C44  C42  131.80  3.000
 4DL  H18  N45  N47  119.78  3.000
 4DL  H18  N45  C44  127.91  3.000
 4DL  N47  N45  C44  112.30  3.000
 4DL  C48  N47  N45  106.87  3.000
 4DL  H19  C48  C50  128.65  3.000
 4DL  H19  C48  N47  120.61  3.000
 4DL  C50  C48  N47  110.74  3.000
 4DL  C48  C50  C44  104.35  3.000
 4DL  C48  C50  C37  135.90  3.000
 4DL  C44  C50  C37  119.75  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
 4DL  CONST_01  N15  C13  C11  C10    0.00   0.0  0
 4DL  CONST_02  N15  C16  N36  C10    0.00   0.0  0
 4DL  CONST_03  C16  N15  C13  C11    0.00   0.0  0
 4DL  CONST_04  C16  N36  C10  C11    0.00   0.0  0
 4DL  CONST_05  N36  C10  C11  C13    0.00   0.0  0
 4DL  CONST_06  N36  C16  N15  C13    0.00   0.0  0
 4DL  CONST_07  C24  C33  C34  C19    0.00   0.0  0
 4DL  CONST_08  C24  C22  C20  C19    0.00   0.0  0
 4DL  CONST_09  C33  C34  C19  C20    0.00   0.0  0
 4DL  CONST_10  C33  C24  C22  C20    0.00   0.0  0
 4DL  CONST_11  C34  C19  C20  C22    0.00   0.0  0
 4DL  CONST_12  C34  C33  C24  C22    0.00   0.0  0
 4DL  CONST_13  C42  C40  C38  C37    0.00   0.0  0
 4DL  CONST_14  C42  C44  C50  C37    0.00   0.0  0
 4DL  CONST_15  N45  C44  C50  C37  180.00   0.0  0
 4DL  CONST_16  N47  C48  C50  C37  180.00   0.0  0
 4DL  CONST_17  C44  C42  C40  C38    0.00   0.0  0
 4DL  CONST_18  C44  C50  C37  C38    0.00   0.0  0
 4DL  CONST_19  C48  C50  C37  C38  180.00   0.0  0
 4DL  CONST_20  N45  C44  C42  C40  180.00   0.0  0
 4DL  CONST_21  C50  C44  C42  C40    0.00   0.0  0
 4DL  CONST_22  C50  C37  C38  C40    0.00   0.0  0
 4DL  CONST_23  N47  N45  C44  C42  180.00   0.0  0
 4DL  CONST_24  C48  C50  C44  C42  180.00   0.0  0
 4DL  CONST_25  C48  N47  N45  C44    0.00   0.0  0
 4DL  CONST_26  N47  C48  C50  C44    0.00   0.0  0
 4DL  CONST_27  C48  C50  C44  N45    0.00   0.0  0
 4DL  CONST_28  C50  C48  N47  N45    0.00   0.0  0
 4DL  CONST_29  C50  C44  N45  N47    0.00   0.0  0
 4DL  CONST_30  C40  C38  C37  N09  180.00   0.0  0
 4DL  CONST_31  C44  C50  C37  N09  180.00   0.0  0
 4DL  CONST_32  C48  C50  C37  N09    0.00   0.0  0
 4DL  CONST_33  C13  C11  C10  N09  180.00   0.0  0
 4DL  CONST_34  C16  N36  C10  N09  180.00   0.0  0
 4DL  CONST_35  N17  C16  N36  C10  180.00   0.0  0
 4DL  CONST_36  N17  C16  N15  C13  180.00   0.0  0
 4DL  CONST_37  C33  C34  C19  N17  180.00   0.0  0
 4DL  CONST_38  C22  C20  C19  N17  180.00   0.0  0
 4DL  CONST_39  H7   C13  C11  C10  180.00   0.0  0
 4DL  CONST_40  H6   C11  C13  N15  180.00   0.0  0
 4DL  CONST_41  H10  C22  C20  C19  180.00   0.0  0
 4DL  CONST_42  H14  C34  C19  C20  180.00   0.0  0
 4DL  CONST_43  H9   C20  C22  C24  180.00   0.0  0
 4DL  CONST_44  H16  C40  C38  C37  180.00   0.0  0
 4DL  CONST_45  H19  C48  C50  C37    0.00   0.0  0
 4DL  CONST_46  H17  C42  C40  C38  180.00   0.0  0
 4DL  CONST_47  H15  C38  C40  C42  180.00   0.0  0
 4DL  CONST_48  H18  N45  C44  C42    0.00   0.0  0
 4DL  Var_01    N28  C25  C24  C22  167.50  30.0  1
 4DL  Var_02    N28  S30  C33  C24   13.28  30.0  1
 4DL  Var_03    S30  N28  C25  C24   22.87  30.0  1
 4DL  Var_04    C33  S30  N28  C25  -21.58  30.0  1
 4DL  Var_05    C38  C37  N09  C10  117.24  30.0  3
 4DL  Var_06    C37  N09  C10  C11  172.57  30.0  3
 4DL  Var_07    C19  N17  C16  N15   -1.58  30.0  2
 4DL  Var_08    C34  C19  N17  C16  176.94  30.0  2
 4DL  Var_09    N09  C06  C03  O01   64.61  30.0  1

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
 4DL  plan-1  N09  0.020
 4DL  plan-1  C10  0.020
 4DL  plan-1  C11  0.020
 4DL  plan-1  C13  0.020
 4DL  plan-1  N15  0.020
 4DL  plan-1  C16  0.020
 4DL  plan-1  N17  0.020
 4DL  plan-1  N36  0.020
 4DL  plan-1  H6   0.020
 4DL  plan-1  H7   0.020
 4DL  plan-2  N17  0.020
 4DL  plan-2  C19  0.020
 4DL  plan-2  C20  0.020
 4DL  plan-2  C22  0.020
 4DL  plan-2  C24  0.020
 4DL  plan-2  C25  0.020
 4DL  plan-2  S30  0.020
 4DL  plan-2  C33  0.020
 4DL  plan-2  C34  0.020
 4DL  plan-2  H9   0.020
 4DL  plan-2  H10  0.020
 4DL  plan-2  H14  0.020
 4DL  plan-3  N09  0.020
 4DL  plan-3  C37  0.020
 4DL  plan-3  C38  0.020
 4DL  plan-3  C40  0.020
 4DL  plan-3  C42  0.020
 4DL  plan-3  C44  0.020
 4DL  plan-3  N45  0.020
 4DL  plan-3  N47  0.020
 4DL  plan-3  C48  0.020
 4DL  plan-3  C50  0.020
 4DL  plan-3  H15  0.020
 4DL  plan-3  H16  0.020
 4DL  plan-3  H17  0.020
 4DL  plan-3  H18  0.020
 4DL  plan-3  H19  0.020
 4DL  plan-4  C25  0.020
 4DL  plan-4  N28  0.020
 4DL  plan-4  S30  0.020
 4DL  plan-4  H13  0.020

