# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 14:48:18 2020
#   Inital geometry file: a 135 line input string
#   Ligand name: N-(2-methoxyethyl)-4-({4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl]pyrimidin-2-yl}amino)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCCN[S](=O)(=O)c1ccc(Nc2nccc(n2)c3cnc(C)n3C(C)C)cc1
#
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
 FRT  FRT  N-(2-methoxyethyl)-4-({4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl]pyrimidin-2-yl}amino)benzenesulfonamide  ligand  56  30  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FRT
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
 FRT  C1    C  CR6   0   0.300  -1.5610   2.5734   9.0916
 FRT  N2    N  N     0  -0.504  -1.7664   1.9347  10.2419
 FRT  C3    C  CR6   0   0.593  -3.0211   1.7439  10.6256
 FRT  N4    N  N     0  -0.460  -4.1148   2.0956   9.9530
 FRT  C5    C  CR16  0  -0.020  -3.9031   2.7160   8.8009
 FRT  C6    C  CR16  0  -0.398  -2.6439   2.9990   8.3151
 FRT  N7    N  NH1   0  -0.769  -3.2679   1.1579  11.8368
 FRT  C8    C  CR6   0   0.380  -2.3774   0.6605  12.7717
 FRT  C9    C  CR16  0  -0.275  -1.1659   0.0501  12.4279
 FRT  C10   C  CR16  0  -0.211  -0.3453  -0.4613  13.4131
 FRT  C11   C  CR6   0  -0.246  -0.7109  -0.3583  14.7505
 FRT  C12   C  CR16  0  -0.228  -1.9176   0.2274  15.1056
 FRT  C13   C  CR16  0  -0.325  -2.7450   0.7279  14.1188
 FRT  S14   S  S     0   1.390   0.3350  -1.0418  15.9922
 FRT  N15   N  NC1   0  -0.746   1.7869  -0.3742  15.5884
 FRT  C16   C  CH2   0  -0.318   1.9682   1.0600  15.7744
 FRT  C17   C  CH2   0  -0.145   3.1572   1.4984  14.9388
 FRT  O18   O  O2    0  -0.483   3.2825   2.8896  15.0436
 FRT  C19   C  CH3   0  -0.400   4.4094   3.3797  14.3606
 FRT  C20   C  CR5   0   0.259  -0.2094   2.8392   8.6239
 FRT  N21   N  NR5   0  -0.501   0.9759   2.8612   9.3412
 FRT  C22   C  CR5   0   0.441   1.9550   3.1910   8.4645
 FRT  N23   N  N     0  -0.452   1.4791   3.3626   7.2469
 FRT  C24   C  CR15  0  -0.231   0.1508   3.1543   7.3354
 FRT  C25   C  CH1   0  -0.140   1.1430   2.5626  10.7733
 FRT  C26   C  CH3   0  -0.672   1.8637   1.2358  10.9672
 FRT  C27   C  CH3   0  -0.665   1.7886   3.7107  11.5365
 FRT  C28   C  CH3   0  -0.768   3.3918   3.4048   8.7853
 FRT  O29   O  OS    0  -0.658  -0.1543  -0.5841  17.2875
 FRT  O30   O  OS    0  -0.664   0.4945  -2.4754  15.7915
 FRT  H6    H  HCR6  0   0.273  -2.5175   3.5427   7.3916
 FRT  H7    H  HNH1  0   0.412  -4.2302   1.2309  12.1318
 FRT  H5    H  HCR6  0   0.278  -4.7840   3.0135   8.2434
 FRT  H9    H  HCR6  0   0.284  -0.8708  -0.0388  11.3946
 FRT  H13   H  HCR6  0   0.283  -3.6814   1.1938  14.3985
 FRT  H10   H  HCR6  0   0.286   0.5846  -0.9366  13.1295
 FRT  H12   H  HCR6  0   0.284  -2.2143   0.3136  16.1415
 FRT  H15   H  HNC1  0   0.416   2.5526  -0.9428  15.9384
 FRT  H161  H  HCH2  0   0.258   1.0724   1.5763  15.4209
 FRT  H162  H  HCH2  0   0.259   2.1150   1.3257  16.8245
 FRT  H171  H  HCH2  0   0.215   4.0691   0.9910  15.2868
 FRT  H172  H  HCH2  0   0.208   3.0007   1.1888  13.8963
 FRT  H191  H  HCH3  0   0.204   4.3773   3.1408  13.2910
 FRT  H192  H  HCH3  0   0.237   4.4238   4.4631  14.4697
 FRT  H193  H  HCH3  0   0.213   5.3424   2.9737  14.7682
 FRT  H24   H  HCR5  0   0.267  -0.4929   3.2156   6.4706
 FRT  H25   H  HCH1  0   0.296   0.1344   2.4401  11.1541
 FRT  H281  H  HCH3  0   0.274   3.9528   3.4069   7.8535
 FRT  H282  H  HCH3  0   0.264   3.5548   4.3695   9.2681
 FRT  H283  H  HCH3  0   0.256   3.8160   2.6383   9.4291
 FRT  H261  H  HCH3  0   0.238   2.9044   1.2684  10.6460
 FRT  H262  H  HCH3  0   0.240   1.8620   0.9751  12.0250
 FRT  H263  H  HCH3  0   0.248   1.3629   0.4331  10.4264
 FRT  H271  H  HCH3  0   0.245   1.6935   3.5224  12.6067
 FRT  H272  H  HCH3  0   0.233   2.8503   3.8241  11.3228
 FRT  H273  H  HCH3  0   0.248   1.2909   4.6562  11.3205

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
 FRT  C1   N2    aromatic  1.332  0.020  1.332
 FRT  C1   C6    aromatic  1.399  0.020  1.399
 FRT  C1   C20   single    1.455  0.020  1.455
 FRT  N2   C3    aromatic  1.326  0.020  1.326
 FRT  C3   N4    aromatic  1.331  0.020  1.331
 FRT  C3   N7    single    1.368  0.020  1.368
 FRT  N4   C5    aromatic  1.326  0.020  1.326
 FRT  C5   C6    aromatic  1.379  0.020  1.379
 FRT  N7   C8    single    1.384  0.020  1.384
 FRT  C8   C9    aromatic  1.399  0.020  1.399
 FRT  C8   C13   aromatic  1.398  0.020  1.398
 FRT  C9   C10   aromatic  1.380  0.020  1.380
 FRT  C10  C11   aromatic  1.390  0.020  1.390
 FRT  C11  C12   aromatic  1.388  0.020  1.388
 FRT  C11  S14   single    1.761  0.020  1.761
 FRT  C12  C13   aromatic  1.382  0.020  1.382
 FRT  S14  N15   single    1.648  0.020  1.648
 FRT  S14  O29   double    1.458  0.020  1.458
 FRT  S14  O30   double    1.456  0.020  1.456
 FRT  N15  C16   single    1.458  0.020  1.458
 FRT  C16  C17   single    1.518  0.020  1.518
 FRT  C17  O18   single    1.401  0.020  1.401
 FRT  O18  C19   single    1.406  0.020  1.406
 FRT  C20  N21   aromatic  1.386  0.020  1.386
 FRT  C20  C24   aromatic  1.374  0.020  1.374
 FRT  N21  C22   aromatic  1.355  0.020  1.355
 FRT  N21  C25   single    1.472  0.020  1.472
 FRT  C22  N23   aromatic  1.319  0.020  1.319
 FRT  C22  C28   single    1.488  0.020  1.488
 FRT  N23  C24   aromatic  1.348  0.020  1.348
 FRT  C25  C26   single    1.522  0.020  1.522
 FRT  C25  C27   single    1.522  0.020  1.522
 FRT  C6   H6    single    0.930  0.020  1.080
 FRT  N7   H7    single    0.860  0.020  1.020
 FRT  C5   H5    single    0.930  0.020  1.080
 FRT  C9   H9    single    0.930  0.020  1.080
 FRT  C13  H13   single    0.930  0.020  1.080
 FRT  C10  H10   single    0.930  0.020  1.080
 FRT  C12  H12   single    0.930  0.020  1.080
 FRT  N15  H15   single    0.890  0.020  1.040
 FRT  C16  H161  single    0.970  0.020  1.090
 FRT  C16  H162  single    0.970  0.020  1.090
 FRT  C17  H171  single    0.970  0.020  1.090
 FRT  C17  H172  single    0.970  0.020  1.090
 FRT  C19  H191  single    0.970  0.020  1.090
 FRT  C19  H192  single    0.970  0.020  1.090
 FRT  C19  H193  single    0.970  0.020  1.090
 FRT  C24  H24   single    0.930  0.020  1.080
 FRT  C25  H25   single    0.970  0.020  1.090
 FRT  C28  H281  single    0.970  0.020  1.090
 FRT  C28  H282  single    0.970  0.020  1.090
 FRT  C28  H283  single    0.970  0.020  1.090
 FRT  C26  H261  single    0.970  0.020  1.090
 FRT  C26  H262  single    0.970  0.020  1.090
 FRT  C26  H263  single    0.970  0.020  1.090
 FRT  C27  H271  single    0.970  0.020  1.090
 FRT  C27  H272  single    0.970  0.020  1.090
 FRT  C27  H273  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
 FRT  C20   C1   C6    119.02  3.000
 FRT  C20   C1   N2    120.58  3.000
 FRT  C6    C1   N2    120.40  3.000
 FRT  C3    N2   C1    117.71  3.000
 FRT  N7    C3   N4    114.35  3.000
 FRT  N7    C3   N2    119.25  3.000
 FRT  N4    C3   N2    126.38  3.000
 FRT  C5    N4   C3    115.57  3.000
 FRT  H5    C5   C6    120.30  3.000
 FRT  H5    C5   N4    116.46  3.000
 FRT  C6    C5   N4    123.24  3.000
 FRT  H6    C6   C5    120.78  3.000
 FRT  H6    C6   C1    122.53  3.000
 FRT  C5    C6   C1    116.67  3.000
 FRT  H7    N7   C8    116.25  3.000
 FRT  H7    N7   C3    113.56  3.000
 FRT  C8    N7   C3    129.51  3.000
 FRT  C13   C8   C9    119.04  3.000
 FRT  C13   C8   N7    117.68  3.000
 FRT  C9    C8   N7    123.22  3.000
 FRT  H9    C9   C10   119.39  3.000
 FRT  H9    C9   C8    120.55  3.000
 FRT  C10   C9   C8    120.06  3.000
 FRT  H10   C10  C11   120.71  3.000
 FRT  H10   C10  C9    119.11  3.000
 FRT  C11   C10  C9    120.18  3.000
 FRT  S14   C11  C12   119.99  3.000
 FRT  S14   C11  C10   119.55  3.000
 FRT  C12   C11  C10   120.41  3.000
 FRT  H12   C12  C13   119.42  3.000
 FRT  H12   C12  C11   121.17  3.000
 FRT  C13   C12  C11   119.40  3.000
 FRT  H13   C13  C12   119.30  3.000
 FRT  H13   C13  C8    119.81  3.000
 FRT  C12   C13  C8    120.88  3.000
 FRT  O30   S14  O29   117.91  3.000
 FRT  O30   S14  N15   105.57  3.000
 FRT  O29   S14  N15   112.71  3.000
 FRT  O30   S14  C11   110.48  3.000
 FRT  O29   S14  C11   107.76  3.000
 FRT  N15   S14  C11   101.14  3.000
 FRT  H15   N15  C16   114.40  3.000
 FRT  H15   N15  S14   110.66  3.000
 FRT  C16   N15  S14   118.48  3.000
 FRT  H162  C16  H161  107.82  3.000
 FRT  H162  C16  C17   110.70  3.000
 FRT  H161  C16  C17   109.12  3.000
 FRT  H162  C16  N15   112.24  3.000
 FRT  H161  C16  N15   108.77  3.000
 FRT  C17   C16  N15   108.14  3.000
 FRT  H172  C17  H171  106.75  3.000
 FRT  H172  C17  O18   111.32  3.000
 FRT  H171  C17  O18   111.12  3.000
 FRT  H172  C17  C16   109.23  3.000
 FRT  H171  C17  C16   109.99  3.000
 FRT  O18   C17  C16   108.41  3.000
 FRT  C19   O18  C17   112.43  3.000
 FRT  H193  C19  H192  108.66  3.000
 FRT  H193  C19  H191  107.88  3.000
 FRT  H192  C19  H191  108.36  3.000
 FRT  H193  C19  O18   111.87  3.000
 FRT  H192  C19  O18   107.99  3.000
 FRT  H191  C19  O18   111.99  3.000
 FRT  C24   C20  N21   104.93  3.000
 FRT  C24   C20  C1    125.93  3.000
 FRT  N21   C20  C1    129.14  3.000
 FRT  C25   N21  C22   126.63  3.000
 FRT  C25   N21  C20   126.68  3.000
 FRT  C22   N21  C20   106.68  3.000
 FRT  C28   C22  N23   121.94  3.000
 FRT  C28   C22  N21   126.39  3.000
 FRT  N23   C22  N21   111.62  3.000
 FRT  C24   N23  C22   105.96  3.000
 FRT  H24   C24  N23   121.75  3.000
 FRT  H24   C24  C20   127.42  3.000
 FRT  N23   C24  C20   110.81  3.000
 FRT  H25   C25  C27   107.67  3.000
 FRT  H25   C25  C26   107.28  3.000
 FRT  C27   C25  C26   113.12  3.000
 FRT  H25   C25  N21   105.00  3.000
 FRT  C27   C25  N21   112.51  3.000
 FRT  C26   C25  N21   110.75  3.000
 FRT  H263  C26  H262  107.75  3.000
 FRT  H263  C26  H261  108.34  3.000
 FRT  H262  C26  H261  107.15  3.000
 FRT  H263  C26  C25   111.17  3.000
 FRT  H262  C26  C25   109.36  3.000
 FRT  H261  C26  C25   112.86  3.000
 FRT  H273  C27  H272  108.42  3.000
 FRT  H273  C27  H271  107.72  3.000
 FRT  H272  C27  H271  107.19  3.000
 FRT  H273  C27  C25   111.17  3.000
 FRT  H272  C27  C25   113.18  3.000
 FRT  H271  C27  C25   108.95  3.000
 FRT  H283  C28  H282  107.64  3.000
 FRT  H283  C28  H281  107.90  3.000
 FRT  H282  C28  H281  107.48  3.000
 FRT  H283  C28  C22   113.78  3.000
 FRT  H282  C28  C22   111.52  3.000
 FRT  H281  C28  C22   108.28  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
 FRT  CONST_01  N4    C3   N2   C1      0.00   0.0  0
 FRT  CONST_02  N4    C5   C6   C1      0.00   0.0  0
 FRT  CONST_03  C22   N21  C20  C1    180.00   0.0  0
 FRT  CONST_04  N23   C24  C20  C1    180.00   0.0  0
 FRT  CONST_05  C5    C6   C1   N2      0.00   0.0  0
 FRT  CONST_08  C5    N4   C3   N2      0.00   0.0  0
 FRT  CONST_09  C6    C1   N2   C3      0.00   0.0  0
 FRT  CONST_10  C20   C1   N2   C3    180.00   0.0  0
 FRT  CONST_11  C6    C5   N4   C3      0.00   0.0  0
 FRT  CONST_12  C20   C1   C6   C5    180.00   0.0  0
 FRT  CONST_15  C11   C10  C9   C8      0.00   0.0  0
 FRT  CONST_16  C11   C12  C13  C8      0.00   0.0  0
 FRT  CONST_17  C12   C13  C8   C9      0.00   0.0  0
 FRT  CONST_18  C12   C11  C10  C9      0.00   0.0  0
 FRT  CONST_19  C13   C8   C9   C10     0.00   0.0  0
 FRT  CONST_20  C13   C12  C11  C10     0.00   0.0  0
 FRT  CONST_21  N23   C22  N21  C20     0.00   0.0  0
 FRT  CONST_22  C22   N23  C24  C20     0.00   0.0  0
 FRT  CONST_23  N23   C24  C20  N21     0.00   0.0  0
 FRT  CONST_24  C24   N23  C22  N21     0.00   0.0  0
 FRT  CONST_25  C24   C20  N21  C22     0.00   0.0  0
 FRT  CONST_26  N7    C3   N2   C1    180.00   0.0  0
 FRT  CONST_27  C25   N21  C20  C1      0.00   0.0  0
 FRT  CONST_28  N7    C3   N4   C5    180.00   0.0  0
 FRT  CONST_29  C10   C9   C8   N7    180.00   0.0  0
 FRT  CONST_30  C12   C13  C8   N7    180.00   0.0  0
 FRT  CONST_31  S14   C11  C10  C9    180.00   0.0  0
 FRT  CONST_32  S14   C11  C12  C13   180.00   0.0  0
 FRT  CONST_33  C28   C22  N21  C20   180.00   0.0  0
 FRT  CONST_34  C25   N21  C22  N23   180.00   0.0  0
 FRT  CONST_35  C25   N21  C20  C24   180.00   0.0  0
 FRT  CONST_36  C28   C22  N23  C24   180.00   0.0  0
 FRT  CONST_37  H5    C5   C6   C1    180.00   0.0  0
 FRT  CONST_38  H24   C24  C20  C1      0.00   0.0  0
 FRT  CONST_39  H6    C6   C1   N2    180.00   0.0  0
 FRT  CONST_40  H10   C10  C9   C8    180.00   0.0  0
 FRT  CONST_41  H12   C12  C13  C8    180.00   0.0  0
 FRT  CONST_42  H13   C13  C8   C9    180.00   0.0  0
 FRT  CONST_43  H9    C9   C10  C11   180.00   0.0  0
 FRT  Var_01    C8    N7   C3   N2     -2.40  30.0  2
 FRT  Var_02    C9    C8   N7   C3    -33.94  30.0  2
 FRT  Var_03    N15   S14  C11  C10    51.39  30.0  2
 FRT  Var_04    C26   C25  N21  C20   109.11  30.0  2
 FRT  Var_05    H281  C28  C22  N21   165.92  30.0  2
 FRT  Var_06    C16   N15  S14  C11    68.92  30.0  3
 FRT  Var_07    H261  C26  C25  N21    68.05  30.0  3
 FRT  Var_08    H271  C27  C25  N21   168.13  30.0  3
 FRT  Var_09    C17   C16  N15  S14  -161.77  30.0  3
 FRT  Var_10    O18   C17  C16  N15   176.15  30.0  3
 FRT  Var_11    H191  C19  O18  C17    59.50  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
 FRT  plan-1  C1   0.020
 FRT  plan-1  C20  0.020
 FRT  plan-1  N21  0.020
 FRT  plan-1  C22  0.020
 FRT  plan-1  N23  0.020
 FRT  plan-1  C24  0.020
 FRT  plan-1  C25  0.020
 FRT  plan-1  C28  0.020
 FRT  plan-1  H24  0.020
 FRT  plan-2  C1   0.020
 FRT  plan-2  N2   0.020
 FRT  plan-2  C3   0.020
 FRT  plan-2  N4   0.020
 FRT  plan-2  C5   0.020
 FRT  plan-2  C6   0.020
 FRT  plan-2  N7   0.020
 FRT  plan-2  C20  0.020
 FRT  plan-2  H6   0.020
 FRT  plan-2  H5   0.020
 FRT  plan-3  N7   0.020
 FRT  plan-3  C8   0.020
 FRT  plan-3  C9   0.020
 FRT  plan-3  C10  0.020
 FRT  plan-3  C11  0.020
 FRT  plan-3  C12  0.020
 FRT  plan-3  C13  0.020
 FRT  plan-3  S14  0.020
 FRT  plan-3  H9   0.020
 FRT  plan-3  H13  0.020
 FRT  plan-3  H10  0.020
 FRT  plan-3  H12  0.020

