# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 15:09:19 2020
#   Inital geometry file: a 125 line input string
#   Ligand name: 5-chloro-N~2~-(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)-N~4~-ethyl-N~4~-(1H-indazol-4-yl)pyrimidine-2,4-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(c1cccc2[nH]ncc12)c3nc(Nc4ccc5CN[S](=O)(=O)c5c4)ncc3Cl
#
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
 4DF  4DF  5-chloro-N~2~-(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)-N~4~-ethyl-N~4~-(1H-indazol-4-yl)pyrimidine-2,4-diamine  ligand  49  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_4DF
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
 4DF  C01  C   CH3   0  -0.666   2.9622  -3.2179   0.3040
 4DF  C05  C   CH2   0  -0.326   2.9862  -2.0459   1.2705
 4DF  N08  N   NT    0  -0.560   2.9241  -0.7390   0.6083
 4DF  C09  C   CR6   0   0.203   4.1217  -0.3212  -0.0208
 4DF  C10  C   CR16  0  -0.279   4.2730  -0.3671  -1.3876
 4DF  C12  C   CR16  0  -0.273   5.4766   0.0369  -1.9990
 4DF  C14  C   CR16  0  -0.294   6.5563   0.4714  -1.2666
 4DF  C16  C   CR56  0   0.419   6.4008   0.4966   0.1245
 4DF  N17  N   NR15  0  -0.546   7.2331   0.8816   1.1198
 4DF  N19  N   N     0  -0.224   6.6689   0.7786   2.3232
 4DF  C20  C   CR15  0  -0.132   5.4556   0.3213   2.1367
 4DF  C22  C   CR56  0  -0.086   5.2078   0.1098   0.7555
 4DF  C23  C   CR6   0   0.598   1.7188  -0.2061   0.2807
 4DF  N24  N   N     0  -0.518   0.6514  -0.9756   0.4437
 4DF  C25  C   CR6   0   0.615  -0.5524  -0.4961   0.1512
 4DF  N26  N   NH1   0  -0.774  -1.5707  -1.3748   0.3861
 4DF  C28  C   CR6   0   0.370  -2.9401  -1.2413   0.2363
 4DF  C29  C   CR16  0  -0.331  -3.7198  -2.3539   0.6069
 4DF  C31  C   CR16  0  -0.294  -5.0964  -2.3520   0.5107
 4DF  C33  C   CR56  0   0.117  -5.7428  -1.2208   0.0292
 4DF  C34  C   CH2   0  -0.288  -7.2128  -1.0071  -0.1661
 4DF  N37  N   NR15  0  -0.763  -7.3692   0.4211  -0.4383
 4DF  S39  S   S     0   1.414  -5.9686   1.1594  -0.9379
 4DF  O40  O   OS    0  -0.658  -5.7601   2.3983  -0.2035
 4DF  O41  O   OS    0  -0.659  -5.8708   1.2559  -2.3902
 4DF  C42  C   CR56  0  -0.217  -4.9643  -0.1432  -0.3220
 4DF  C43  C   CR16  0  -0.328  -3.5835  -0.0998  -0.2415
 4DF  N45  N   N     0  -0.489  -0.8140   0.7070  -0.3362
 4DF  C46  C   CR16  0   0.031   0.2420   1.5037  -0.4699
 4DF  C48  C   CR6   0  -0.219   1.5270   1.1275  -0.1647
 4DF  CL   CL  CL    0  -0.099   2.7729   2.3189  -0.2287
 4DF  H1   H   HCH3  0   0.236   2.0309  -3.2434  -0.2597
 4DF  H2   H   HCH3  0   0.229   3.7931  -3.1697  -0.4001
 4DF  H3   H   HCH3  0   0.237   3.0491  -4.1534   0.8573
 4DF  H4   H   HCH2  0   0.258   2.1622  -2.1129   1.9776
 4DF  H5   H   HCH2  0   0.258   3.9080  -2.0611   1.8530
 4DF  H6   H   HCR6  0   0.265   3.4526  -0.7084  -2.0069
 4DF  H7   H   HCR6  0   0.265   5.5496  -0.0040  -3.0779
 4DF  H8   H   HCR6  0   0.274   7.4766   0.7819  -1.7425
 4DF  H9   H   HNR5  0   0.419   8.1740   1.2311   1.0377
 4DF  H10  H   HCR5  0   0.270   4.7946   0.1564   2.9738
 4DF  H11  H   HNH1  0   0.414  -1.2544  -2.2620   0.7478
 4DF  H12  H   HCR6  0   0.285  -3.2238  -3.2388   0.9865
 4DF  H13  H   HCR6  0   0.273  -5.6573  -3.2265   0.8138
 4DF  H14  H   HCH2  0   0.276  -7.5876  -1.6172  -0.9918
 4DF  H15  H   HCH2  0   0.279  -7.7751  -1.2709   0.7303
 4DF  H16  H   HNR5  0   0.423  -8.1772   0.6751  -0.9950
 4DF  H17  H   HCR6  0   0.312  -3.0261   0.7764  -0.5322
 4DF  H18  H   HCR6  0   0.288   0.0486   2.5100  -0.8243

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
 4DF  O41  S39  double    1.459  0.020  1.459
 4DF  C14  C12  aromatic  1.375  0.020  1.375
 4DF  C14  C16  aromatic  1.400  0.020  1.400
 4DF  N17  C16  aromatic  1.353  0.020  1.353
 4DF  N17  N19  aromatic  1.333  0.020  1.333
 4DF  C12  C10  aromatic  1.409  0.020  1.409
 4DF  C16  C22  aromatic  1.404  0.020  1.404
 4DF  N19  C20  aromatic  1.310  0.020  1.310
 4DF  C10  C09  aromatic  1.376  0.020  1.376
 4DF  C22  C20  aromatic  1.419  0.020  1.419
 4DF  C22  C09  aromatic  1.403  0.020  1.403
 4DF  N37  S39  single    1.660  0.020  1.660
 4DF  N37  C34  single    1.462  0.020  1.462
 4DF  S39  O40  double    1.455  0.020  1.455
 4DF  S39  C42  single    1.756  0.020  1.756
 4DF  C09  N08  single    1.416  0.020  1.416
 4DF  C05  N08  single    1.466  0.020  1.466
 4DF  C05  C01  single    1.519  0.020  1.519
 4DF  N08  C23  single    1.358  0.020  1.358
 4DF  C34  C33  single    1.498  0.020  1.498
 4DF  C42  C43  aromatic  1.384  0.020  1.384
 4DF  C42  C33  aromatic  1.375  0.020  1.375
 4DF  C43  C28  aromatic  1.395  0.020  1.395
 4DF  C33  C31  aromatic  1.389  0.020  1.389
 4DF  C23  N24  aromatic  1.326  0.020  1.326
 4DF  C23  C48  aromatic  1.419  0.020  1.419
 4DF  N24  C25  aromatic  1.328  0.020  1.328
 4DF  CL   C48  single    1.725  0.020  1.725
 4DF  C28  N26  single    1.384  0.020  1.384
 4DF  C28  C29  aromatic  1.408  0.020  1.408
 4DF  C48  C46  aromatic  1.373  0.020  1.373
 4DF  C31  C29  aromatic  1.380  0.020  1.380
 4DF  C25  N26  single    1.365  0.020  1.365
 4DF  C25  N45  aromatic  1.324  0.020  1.324
 4DF  C46  N45  aromatic  1.330  0.020  1.330
 4DF  C01  H1   single    0.970  0.020  1.090
 4DF  C01  H2   single    0.970  0.020  1.090
 4DF  C01  H3   single    0.970  0.020  1.090
 4DF  C05  H4   single    0.970  0.020  1.090
 4DF  C05  H5   single    0.970  0.020  1.090
 4DF  C10  H6   single    0.930  0.020  1.080
 4DF  C12  H7   single    0.930  0.020  1.080
 4DF  C14  H8   single    0.930  0.020  1.080
 4DF  N17  H9   single    0.860  0.020  1.020
 4DF  C20  H10  single    0.930  0.020  1.080
 4DF  N26  H11  single    0.860  0.020  1.020
 4DF  C29  H12  single    0.930  0.020  1.080
 4DF  C31  H13  single    0.930  0.020  1.080
 4DF  C34  H14  single    0.970  0.020  1.090
 4DF  C34  H15  single    0.970  0.020  1.090
 4DF  N37  H16  single    0.890  0.020  1.040
 4DF  C43  H17  single    0.930  0.020  1.080
 4DF  C46  H18  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
 4DF  H3   C01  H2   107.76  3.000
 4DF  H3   C01  H1   108.10  3.000
 4DF  H2   C01  H1   108.57  3.000
 4DF  H3   C01  C05  109.74  3.000
 4DF  H2   C01  C05  111.39  3.000
 4DF  H1   C01  C05  111.15  3.000
 4DF  H5   C05  H4   106.99  3.000
 4DF  H5   C05  N08  106.82  3.000
 4DF  H4   C05  N08  108.44  3.000
 4DF  H5   C05  C01  110.02  3.000
 4DF  H4   C05  C01  110.73  3.000
 4DF  N08  C05  C01  113.55  3.000
 4DF  C23  N08  C09  121.86  3.000
 4DF  C23  N08  C05  119.75  3.000
 4DF  C09  N08  C05  115.33  3.000
 4DF  C22  C09  C10  118.35  3.000
 4DF  C22  C09  N08  119.98  3.000
 4DF  C10  C09  N08  121.64  3.000
 4DF  H6   C10  C12  119.29  3.000
 4DF  H6   C10  C09  119.69  3.000
 4DF  C12  C10  C09  121.02  3.000
 4DF  H7   C12  C14  119.34  3.000
 4DF  H7   C12  C10  118.65  3.000
 4DF  C14  C12  C10  122.01  3.000
 4DF  H8   C14  C16  121.77  3.000
 4DF  H8   C14  C12  121.63  3.000
 4DF  C16  C14  C12  116.59  3.000
 4DF  C22  C16  N17  105.69  3.000
 4DF  C22  C16  C14  122.42  3.000
 4DF  N17  C16  C14  131.87  3.000
 4DF  H9   N17  N19  119.72  3.000
 4DF  H9   N17  C16  127.84  3.000
 4DF  N19  N17  C16  112.43  3.000
 4DF  C20  N19  N17  106.88  3.000
 4DF  H10  C20  C22  128.70  3.000
 4DF  H10  C20  N19  120.67  3.000
 4DF  C22  C20  N19  110.63  3.000
 4DF  C20  C22  C16  104.36  3.000
 4DF  C20  C22  C09  136.02  3.000
 4DF  C16  C22  C09  119.59  3.000
 4DF  C48  C23  N24  118.37  3.000
 4DF  C48  C23  N08  124.36  3.000
 4DF  N24  C23  N08  117.20  3.000
 4DF  C25  N24  C23  119.53  3.000
 4DF  N45  C25  N26  120.05  3.000
 4DF  N45  C25  N24  126.02  3.000
 4DF  N26  C25  N24  113.93  3.000
 4DF  H11  N26  C28  115.71  3.000
 4DF  H11  N26  C25  113.19  3.000
 4DF  C28  N26  C25  131.09  3.000
 4DF  C43  C28  C29  118.78  3.000
 4DF  C29  C28  N26  116.30  3.000
 4DF  C43  C28  N26  124.92  3.000
 4DF  H12  C29  C31  118.84  3.000
 4DF  H12  C29  C28  118.96  3.000
 4DF  C31  C29  C28  122.20  3.000
 4DF  H13  C31  C33  120.93  3.000
 4DF  H13  C31  C29  119.76  3.000
 4DF  C33  C31  C29  119.31  3.000
 4DF  C42  C33  C34  114.24  3.000
 4DF  C42  C33  C31  117.60  3.000
 4DF  C34  C33  C31  128.17  3.000
 4DF  H15  C34  H14  108.01  3.000
 4DF  H15  C34  N37  109.51  3.000
 4DF  H14  C34  N37  111.59  3.000
 4DF  H15  C34  C33  111.37  3.000
 4DF  H14  C34  C33  110.82  3.000
 4DF  N37  C34  C33  105.58  3.000
 4DF  H16  N37  S39  113.32  3.000
 4DF  H16  N37  C34  115.62  3.000
 4DF  S39  N37  C34  113.58  3.000
 4DF  C42  S39  O41  111.09  3.000
 4DF  C42  S39  O40  111.87  3.000
 4DF  O41  S39  O40  115.88  3.000
 4DF  C42  S39  N37   92.70  3.000
 4DF  O40  S39  N37  110.34  3.000
 4DF  O41  S39  N37  112.67  3.000
 4DF  C43  C42  S39  124.59  3.000
 4DF  C43  C42  C33  125.08  3.000
 4DF  S39  C42  C33  110.31  3.000
 4DF  H17  C43  C42  121.71  3.000
 4DF  H17  C43  C28  121.26  3.000
 4DF  C42  C43  C28  117.03  3.000
 4DF  C46  N45  C25  115.12  3.000
 4DF  H18  C46  C48  119.59  3.000
 4DF  H18  C46  N45  116.57  3.000
 4DF  C48  C46  N45  123.83  3.000
 4DF  CL   C48  C46  118.58  3.000
 4DF  C46  C48  C23  116.98  3.000
 4DF  CL   C48  C23  124.27  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
 4DF  CONST_01  C14  C12  C10  C09    0.00   0.0  0
 4DF  CONST_02  C14  C16  C22  C09    0.00   0.0  0
 4DF  CONST_03  N17  C16  C22  C09  180.00   0.0  0
 4DF  CONST_04  N19  C20  C22  C09  180.00   0.0  0
 4DF  CONST_05  C16  C14  C12  C10    0.00   0.0  0
 4DF  CONST_06  C16  C22  C09  C10    0.00   0.0  0
 4DF  CONST_07  C20  C22  C09  C10  180.00   0.0  0
 4DF  CONST_08  N17  C16  C14  C12  180.00   0.0  0
 4DF  CONST_09  C22  C16  C14  C12    0.00   0.0  0
 4DF  CONST_10  C22  C09  C10  C12    0.00   0.0  0
 4DF  CONST_11  N19  N17  C16  C14  180.00   0.0  0
 4DF  CONST_12  C20  C22  C16  C14  180.00   0.0  0
 4DF  CONST_13  C20  N19  N17  C16    0.00   0.0  0
 4DF  CONST_14  N19  C20  C22  C16    0.00   0.0  0
 4DF  CONST_15  C20  C22  C16  N17    0.00   0.0  0
 4DF  CONST_16  C22  C20  N19  N17    0.00   0.0  0
 4DF  CONST_17  C22  C16  N17  N19    0.00   0.0  0
 4DF  CONST_18  N45  C25  N24  C23    0.00   0.0  0
 4DF  CONST_19  N45  C46  C48  C23    0.00   0.0  0
 4DF  CONST_20  C46  C48  C23  N24    0.00   0.0  0
 4DF  CONST_21  C46  N45  C25  N24    0.00   0.0  0
 4DF  CONST_22  C48  C23  N24  C25    0.00   0.0  0
 4DF  CONST_23  C48  C46  N45  C25    0.00   0.0  0
 4DF  CONST_24  C33  C42  C43  C28    0.00   0.0  0
 4DF  CONST_25  C33  C31  C29  C28    0.00   0.0  0
 4DF  CONST_26  C42  C43  C28  C29    0.00   0.0  0
 4DF  CONST_27  C42  C33  C31  C29    0.00   0.0  0
 4DF  CONST_28  C43  C42  C33  C31    0.00   0.0  0
 4DF  CONST_29  C43  C28  C29  C31    0.00   0.0  0
 4DF  CONST_30  C12  C10  C09  N08  180.00   0.0  0
 4DF  CONST_31  C16  C22  C09  N08  180.00   0.0  0
 4DF  CONST_32  C20  C22  C09  N08    0.00   0.0  0
 4DF  CONST_33  C25  N24  C23  N08  180.00   0.0  0
 4DF  CONST_34  C46  C48  C23  N08  180.00   0.0  0
 4DF  CONST_35  N26  C25  N24  C23  180.00   0.0  0
 4DF  CONST_36  CL   C48  C23  N24  180.00   0.0  0
 4DF  CONST_37  C42  C43  C28  N26  180.00   0.0  0
 4DF  CONST_38  C31  C29  C28  N26  180.00   0.0  0
 4DF  CONST_39  C46  N45  C25  N26  180.00   0.0  0
 4DF  CONST_40  CL   C48  C46  N45  180.00   0.0  0
 4DF  CONST_41  H7   C12  C10  C09  180.00   0.0  0
 4DF  CONST_42  H10  C20  C22  C09    0.00   0.0  0
 4DF  CONST_43  H8   C14  C12  C10  180.00   0.0  0
 4DF  CONST_44  H6   C10  C12  C14  180.00   0.0  0
 4DF  CONST_45  H9   N17  C16  C14    0.00   0.0  0
 4DF  CONST_46  H18  C46  C48  C23  180.00   0.0  0
 4DF  CONST_47  H13  C31  C29  C28  180.00   0.0  0
 4DF  CONST_48  H17  C43  C28  C29  180.00   0.0  0
 4DF  CONST_49  H12  C29  C31  C33  180.00   0.0  0
 4DF  Var_01    N37  C34  C33  C31  169.15  30.0  1
 4DF  Var_02    S39  N37  C34  C33   19.43  30.0  1
 4DF  Var_03    N37  S39  C42  C33   11.08  30.0  1
 4DF  Var_04    C42  S39  N37  C34  -18.20  30.0  1
 4DF  Var_05    N24  C23  N08  C09  151.77  30.0  2
 4DF  Var_06    C23  N08  C09  C10  -55.86  30.0  2
 4DF  Var_07    C28  N26  C25  N24  178.56  30.0  2
 4DF  Var_08    C43  C28  N26  C25    1.19  30.0  2
 4DF  Var_09    C09  N08  C05  C01  -75.13  30.0  3
 4DF  Var_10    H1   C01  C05  N08  -62.61  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
 4DF  plan-1  N08  0.020
 4DF  plan-1  C23  0.020
 4DF  plan-1  N24  0.020
 4DF  plan-1  C25  0.020
 4DF  plan-1  N26  0.020
 4DF  plan-1  N45  0.020
 4DF  plan-1  C46  0.020
 4DF  plan-1  C48  0.020
 4DF  plan-1  CL   0.020
 4DF  plan-1  H18  0.020
 4DF  plan-2  N08  0.020
 4DF  plan-2  C09  0.020
 4DF  plan-2  C10  0.020
 4DF  plan-2  C12  0.020
 4DF  plan-2  C14  0.020
 4DF  plan-2  C16  0.020
 4DF  plan-2  N17  0.020
 4DF  plan-2  N19  0.020
 4DF  plan-2  C20  0.020
 4DF  plan-2  C22  0.020
 4DF  plan-2  H6   0.020
 4DF  plan-2  H7   0.020
 4DF  plan-2  H8   0.020
 4DF  plan-2  H9   0.020
 4DF  plan-2  H10  0.020
 4DF  plan-3  N26  0.020
 4DF  plan-3  C28  0.020
 4DF  plan-3  C29  0.020
 4DF  plan-3  C31  0.020
 4DF  plan-3  C33  0.020
 4DF  plan-3  C34  0.020
 4DF  plan-3  S39  0.020
 4DF  plan-3  C42  0.020
 4DF  plan-3  C43  0.020
 4DF  plan-3  H12  0.020
 4DF  plan-3  H13  0.020
 4DF  plan-3  H17  0.020
 4DF  plan-4  C34  0.020
 4DF  plan-4  N37  0.020
 4DF  plan-4  S39  0.020
 4DF  plan-4  H16  0.020

