# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 20:43:34 2020
#   Inital geometry file: a 138 line input string
#   Ligand name: N-(2,4-difluoro-3-{2-[(3-hydroxypropyl)amino]-8-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-6-yl}phenyl)propane-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC[S](=O)(=O)Nc1ccc(F)c(c1F)C2=Cc3cnc(NCCCO)nc3N(C)C2=O
#
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
 T1Q  T1Q  N-(2,4-difluoro-3-{2-[(3-hydroxypropyl)amino]-8-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-6-yl}phenyl)propane-1-sulfonamide  ligand  55  32  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_T1Q
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
 T1Q  N1    N  N     0  -0.469   -4.4938   1.2059   0.3437
 T1Q  C2    C  CR6   0   0.625   -4.4936  -0.0271  -0.2018
 T1Q  N3    N  N     0  -0.510   -3.4229  -0.8098  -0.3637
 T1Q  C4    C  CR66  0   0.570   -2.2615  -0.3389   0.0447
 T1Q  C5    C  CR66  0  -0.120   -2.1410   0.9362   0.6321
 T1Q  C6    C  CR16  0  -0.029   -3.3305   1.6563   0.7462
 T1Q  N7    N  NR6   0  -0.589   -1.1417  -1.1116  -0.1038
 T1Q  C8    C  CR6   0   0.575    0.1157  -0.7060   0.3266
 T1Q  C9    C  CR6   0  -0.151    0.2224   0.6289   0.9058
 T1Q  C10   C  CR16  0  -0.167   -0.8742   1.4028   1.0571
 T1Q  C11   C  CH3   0  -0.540   -1.2263  -2.4411  -0.6969
 T1Q  O12   O  O     0  -0.457    1.0694  -1.4590   0.2153
 T1Q  C13   C  CR6   0  -0.350    1.5640   1.0443   1.3433
 T1Q  C14   C  CR6   0   0.598    2.6065   1.1661   0.4386
 T1Q  C15   C  CR6   0   0.083    3.9060   1.4795   0.8103
 T1Q  C16   C  CR16  0  -0.246    4.1627   1.7159   2.1556
 T1Q  C17   C  CR16  0  -0.435    3.1518   1.6193   3.0958
 T1Q  C18   C  CR6   0   0.557    1.8803   1.2823   2.6733
 T1Q  F19   F  F     0  -0.294    0.9086   1.1682   3.5833
 T1Q  F20   F  F     0  -0.288    2.3458   0.9742  -0.8559
 T1Q  N21   N  NC1   0  -0.801    4.9458   1.5488  -0.1445
 T1Q  N22   N  NH1   0  -0.650   -5.6653  -0.5169  -0.6128
 T1Q  S23   S  S     0   1.336    5.9180   0.2077  -0.3496
 T1Q  C24   C  CH2   0  -0.609    4.8729  -1.0876  -1.0081
 T1Q  O25   O  OS    0  -0.664    6.9011   0.5861  -1.3511
 T1Q  O26   O  OS    0  -0.657    6.3582  -0.1964   0.9758
 T1Q  C27   C  CH2   0  -0.435    5.6413  -2.3892  -1.1988
 T1Q  C28   C  CH3   0  -0.662    4.7174  -3.4739  -1.7368
 T1Q  C29   C  CH2   0  -0.244   -6.9196   0.2018  -0.5588
 T1Q  C30   C  CH2   0  -0.506   -8.0642  -0.7254  -0.9340
 T1Q  C31   C  CH2   0  -0.138   -9.3938   0.0024  -0.8962
 T1Q  O32   O  OH1   0  -0.672  -10.4105  -0.9014  -1.2690
 T1Q  H6    H  HCR6  0   0.281   -3.3116   2.6472   1.1903
 T1Q  H10   H  HCR6  0   0.281   -0.7990   2.3925   1.4924
 T1Q  H11   H  HCH3  0   0.258   -0.5030  -2.5355  -1.5028
 T1Q  H11A  H  HCH3  0   0.257   -1.0224  -3.2052   0.0513
 T1Q  H11B  H  HCH3  0   0.275   -2.2234  -2.5884  -1.0910
 T1Q  H16   H  HCR6  0   0.291    5.1634   1.9829   2.4634
 T1Q  H17   H  HCR6  0   0.292    3.3492   1.7986   4.1436
 T1Q  HN21  H  HNC1  0   0.423    4.7223   2.0059  -1.0228
 T1Q  HN22  H  HNH1  0   0.401   -5.6426  -1.4152  -1.0692
 T1Q  H24   H  HCH2  0   0.293    4.0480  -1.2199  -0.3054
 T1Q  H24A  H  HCH2  0   0.298    4.4714  -0.7177  -1.9529
 T1Q  H27   H  HCH2  0   0.248    6.4700  -2.2328  -1.8911
 T1Q  H27A  H  HCH2  0   0.248    6.0692  -2.7085  -0.2473
 T1Q  H28   H  HCH3  0   0.228    3.8833  -3.6558  -1.0578
 T1Q  H28A  H  HCH3  0   0.229    4.3037  -3.1972  -2.7073
 T1Q  H28B  H  HCH3  0   0.243    5.2586  -4.4115  -1.8591
 T1Q  H29   H  HCH2  0   0.239   -7.0724   0.5954   0.4481
 T1Q  H29A  H  HCH2  0   0.234   -6.8957   1.0616  -1.2361
 T1Q  H30   H  HCH2  0   0.239   -7.8984  -1.1264  -1.9386
 T1Q  H30A  H  HCH2  0   0.241   -8.0895  -1.5727  -0.2429
 T1Q  H31   H  HCH2  0   0.195   -9.5617   0.4020   0.1127
 T1Q  H31A  H  HCH2  0   0.194   -9.3558   0.8645  -1.5754
 T1Q  HO32  H  HOH1  0   0.454  -11.2513  -0.4370  -1.2326

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
 T1Q  C6   N1    aromatic  1.311  0.020  1.311
 T1Q  C2   N1    aromatic  1.348  0.020  1.348
 T1Q  N3   C2    aromatic  1.336  0.020  1.336
 T1Q  C2   N22   single    1.335  0.020  1.335
 T1Q  C4   N3    aromatic  1.318  0.020  1.318
 T1Q  N7   C4    single    1.369  0.020  1.369
 T1Q  C4   C5    aromatic  1.409  0.020  1.409
 T1Q  C10  C5    single    1.415  0.020  1.415
 T1Q  C5   C6    aromatic  1.395  0.020  1.395
 T1Q  C6   H6    single    0.930  0.020  1.080
 T1Q  C8   N7    single    1.390  0.020  1.390
 T1Q  C11  N7    single    1.458  0.020  1.458
 T1Q  O12  C8    double    1.220  0.020  1.220
 T1Q  C8   C9    single    1.459  0.020  1.459
 T1Q  C13  C9    single    1.471  0.020  1.471
 T1Q  C9   C10   double    1.351  0.020  1.351
 T1Q  C10  H10   single    0.930  0.020  1.080
 T1Q  C11  H11   single    0.970  0.020  1.090
 T1Q  C11  H11A  single    0.970  0.020  1.090
 T1Q  C11  H11B  single    0.970  0.020  1.090
 T1Q  C14  C13   aromatic  1.386  0.020  1.386
 T1Q  C13  C18   aromatic  1.388  0.020  1.388
 T1Q  F20  C14   single    1.334  0.020  1.334
 T1Q  C15  C14   aromatic  1.387  0.020  1.387
 T1Q  N21  C15   single    1.413  0.020  1.413
 T1Q  C15  C16   aromatic  1.390  0.020  1.390
 T1Q  C16  C17   aromatic  1.384  0.020  1.384
 T1Q  C16  H16   single    0.930  0.020  1.080
 T1Q  C17  C18   aromatic  1.382  0.020  1.382
 T1Q  C17  H17   single    0.930  0.020  1.080
 T1Q  C18  F19   single    1.336  0.020  1.336
 T1Q  S23  N21   single    1.669  0.020  1.669
 T1Q  N21  HN21  single    0.890  0.020  1.040
 T1Q  N22  C29   single    1.447  0.020  1.447
 T1Q  N22  HN22  single    0.860  0.020  1.020
 T1Q  O26  S23   double    1.454  0.020  1.454
 T1Q  S23  C24   single    1.790  0.020  1.790
 T1Q  S23  O25   double    1.454  0.020  1.454
 T1Q  C27  C24   single    1.523  0.020  1.523
 T1Q  C24  H24   single    0.970  0.020  1.090
 T1Q  C24  H24A  single    0.970  0.020  1.090
 T1Q  C27  C28   single    1.523  0.020  1.523
 T1Q  C27  H27   single    0.970  0.020  1.090
 T1Q  C27  H27A  single    0.970  0.020  1.090
 T1Q  C28  H28   single    0.970  0.020  1.090
 T1Q  C28  H28A  single    0.970  0.020  1.090
 T1Q  C28  H28B  single    0.970  0.020  1.090
 T1Q  C30  C29   single    1.520  0.020  1.520
 T1Q  C29  H29   single    0.970  0.020  1.090
 T1Q  C29  H29A  single    0.970  0.020  1.090
 T1Q  C31  C30   single    1.516  0.020  1.516
 T1Q  C30  H30   single    0.970  0.020  1.090
 T1Q  C30  H30A  single    0.970  0.020  1.090
 T1Q  O32  C31   single    1.410  0.020  1.410
 T1Q  C31  H31   single    0.970  0.020  1.090
 T1Q  C31  H31A  single    0.970  0.020  1.090
 T1Q  O32  HO32  single    0.850  0.020  0.980

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
 T1Q  C6    N1   C2    115.99  3.000
 T1Q  N22   C2   N3    116.82  3.000
 T1Q  N22   C2   N1    117.39  3.000
 T1Q  N3    C2   N1    125.79  3.000
 T1Q  C4    N3   C2    117.34  3.000
 T1Q  N7    C4   C5    119.09  3.000
 T1Q  C5    C4   N3    121.86  3.000
 T1Q  N7    C4   N3    119.05  3.000
 T1Q  C10   C5   C6    124.64  3.000
 T1Q  C6    C5   C4    115.36  3.000
 T1Q  C10   C5   C4    120.01  3.000
 T1Q  H6    C6   C5    119.31  3.000
 T1Q  H6    C6   N1    117.03  3.000
 T1Q  C5    C6   N1    123.66  3.000
 T1Q  C11   N7   C8    116.40  3.000
 T1Q  C11   N7   C4    120.76  3.000
 T1Q  C8    N7   C4    122.82  3.000
 T1Q  O12   C8   C9    122.93  3.000
 T1Q  C9    C8   N7    117.14  3.000
 T1Q  O12   C8   N7    119.92  3.000
 T1Q  C13   C9   C10   123.05  3.000
 T1Q  C10   C9   C8    120.62  3.000
 T1Q  C13   C9   C8    116.30  3.000
 T1Q  H10   C10  C9    120.79  3.000
 T1Q  H10   C10  C5    118.93  3.000
 T1Q  C9    C10  C5    120.28  3.000
 T1Q  H11B  C11  H11A  109.10  3.000
 T1Q  H11B  C11  H11   109.35  3.000
 T1Q  H11A  C11  H11   108.91  3.000
 T1Q  H11B  C11  N7    109.01  3.000
 T1Q  H11A  C11  N7    110.46  3.000
 T1Q  H11   C11  N7    110.01  3.000
 T1Q  C18   C13  C14   116.05  3.000
 T1Q  C18   C13  C9    122.77  3.000
 T1Q  C14   C13  C9    121.12  3.000
 T1Q  F20   C14  C15   118.38  3.000
 T1Q  C15   C14  C13   123.34  3.000
 T1Q  F20   C14  C13   118.28  3.000
 T1Q  N21   C15  C16   120.65  3.000
 T1Q  C16   C15  C14   118.08  3.000
 T1Q  N21   C15  C14   121.27  3.000
 T1Q  H16   C16  C17   120.02  3.000
 T1Q  H16   C16  C15   119.26  3.000
 T1Q  C17   C16  C15   120.72  3.000
 T1Q  H17   C17  C18   120.32  3.000
 T1Q  H17   C17  C16   120.90  3.000
 T1Q  C18   C17  C16   118.78  3.000
 T1Q  F19   C18  C17   118.80  3.000
 T1Q  F19   C18  C13   118.19  3.000
 T1Q  C17   C18  C13   123.01  3.000
 T1Q  HN21  N21  S23   112.57  3.000
 T1Q  HN21  N21  C15   116.40  3.000
 T1Q  S23   N21  C15   118.17  3.000
 T1Q  HN22  N22  C29   118.63  3.000
 T1Q  HN22  N22  C2    116.54  3.000
 T1Q  C29   N22  C2    124.57  3.000
 T1Q  O26   S23  O25   119.72  3.000
 T1Q  O25   S23  C24   109.26  3.000
 T1Q  O26   S23  C24   108.12  3.000
 T1Q  O25   S23  N21   105.63  3.000
 T1Q  C24   S23  N21   106.65  3.000
 T1Q  O26   S23  N21   106.72  3.000
 T1Q  H24A  C24  H24   108.69  3.000
 T1Q  H24A  C24  C27   111.52  3.000
 T1Q  H24   C24  C27   110.98  3.000
 T1Q  H24A  C24  S23   106.75  3.000
 T1Q  H24   C24  S23   106.98  3.000
 T1Q  C27   C24  S23   111.71  3.000
 T1Q  H27A  C27  H27   107.30  3.000
 T1Q  H27A  C27  C28   109.73  3.000
 T1Q  H27   C27  C28   109.79  3.000
 T1Q  H27A  C27  C24   109.80  3.000
 T1Q  H27   C27  C24   109.88  3.000
 T1Q  C28   C27  C24   110.29  3.000
 T1Q  H28B  C28  H28A  107.87  3.000
 T1Q  H28B  C28  H28   107.82  3.000
 T1Q  H28A  C28  H28   107.83  3.000
 T1Q  H28B  C28  C27   110.56  3.000
 T1Q  H28A  C28  C27   111.33  3.000
 T1Q  H28   C28  C27   111.27  3.000
 T1Q  H29A  C29  H29   106.89  3.000
 T1Q  H29A  C29  C30   110.04  3.000
 T1Q  H29   C29  C30   110.01  3.000
 T1Q  H29A  C29  N22   110.37  3.000
 T1Q  H29   C29  N22   109.57  3.000
 T1Q  C30   C29  N22   109.92  3.000
 T1Q  H30A  C30  H30   107.44  3.000
 T1Q  H30A  C30  C31   109.62  3.000
 T1Q  H30   C30  C31   109.37  3.000
 T1Q  H30A  C30  C29   109.51  3.000
 T1Q  H30   C30  C29   109.64  3.000
 T1Q  C31   C30  C29   111.18  3.000
 T1Q  H31A  C31  H31   106.73  3.000
 T1Q  H31A  C31  O32   111.38  3.000
 T1Q  H31   C31  O32   111.46  3.000
 T1Q  H31A  C31  C30   109.33  3.000
 T1Q  H31   C31  C30   109.37  3.000
 T1Q  O32   C31  C30   108.54  3.000
 T1Q  HO32  O32  C31   108.12  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
 T1Q  CONST_01  C4    C5   C6   N1      0.00   0.0  0
 T1Q  CONST_02  C4    N3   C2   N1      0.00   0.0  0
 T1Q  CONST_03  C5    C6   N1   C2      0.00   0.0  0
 T1Q  CONST_04  C5    C4   N3   C2      0.00   0.0  0
 T1Q  CONST_05  C6    N1   C2   N3      0.00   0.0  0
 T1Q  CONST_06  C6    C5   C4   N3      0.00   0.0  0
 T1Q  CONST_07  C16   C15  C14  C13     0.00   0.0  0
 T1Q  CONST_08  C16   C17  C18  C13     0.00   0.0  0
 T1Q  CONST_09  C17   C18  C13  C14     0.00   0.0  0
 T1Q  CONST_10  C17   C16  C15  C14     0.00   0.0  0
 T1Q  CONST_11  C18   C13  C14  C15     0.00   0.0  0
 T1Q  CONST_12  C18   C17  C16  C15     0.00   0.0  0
 T1Q  CONST_13  C15   C14  C13  C9    180.00   0.0  0
 T1Q  CONST_14  C17   C18  C13  C9    180.00   0.0  0
 T1Q  CONST_15  C9    C8   N7   C4      0.00   0.0  0
 T1Q  CONST_16  N22   C2   N3   C4    180.00   0.0  0
 T1Q  CONST_17  N22   C2   N1   C6    180.00   0.0  0
 T1Q  CONST_18  F20   C14  C13  C9      0.00   0.0  0
 T1Q  CONST_19  F19   C18  C13  C9      0.00   0.0  0
 T1Q  CONST_20  N21   C15  C14  C13   180.00   0.0  0
 T1Q  CONST_21  F19   C18  C13  C14   180.00   0.0  0
 T1Q  CONST_22  F20   C14  C15  C16   180.00   0.0  0
 T1Q  CONST_23  F19   C18  C17  C16   180.00   0.0  0
 T1Q  CONST_24  N21   C15  C16  C17   180.00   0.0  0
 T1Q  CONST_25  F20   C14  C13  C18   180.00   0.0  0
 T1Q  CONST_26  O12   C8   N7   C4    180.00   0.0  0
 T1Q  CONST_27  C11   N7   C8   C9    180.00   0.0  0
 T1Q  CONST_28  H6    C6   N1   C2    180.00   0.0  0
 T1Q  CONST_29  H17   C17  C18  C13   180.00   0.0  0
 T1Q  CONST_30  H16   C16  C15  C14   180.00   0.0  0
 T1Q  CONST_31  C29   N22  C2   N1      0.00   0.0  0
 T1Q  CONST_32  C29   N22  C2   N3    180.00   0.0  0
 T1Q  CONST_35  O12   C8   N7   C11     0.00   0.0  0
 T1Q  CONST_36  HN22  N22  C2   N1    180.00   0.0  0
 T1Q  Var_01    C14   C13  C9   C8     62.64  30.0  2
 T1Q  Var_02    H11   C11  N7   C4    128.17  30.0  3
 T1Q  Var_03    C30   C29  N22  C2   -172.46  30.0  3
 T1Q  Var_04    O26   S23  N21  C15   -50.01  30.0  2
 T1Q  Var_05    C27   C24  S23  N21  -178.15  30.0  3
 T1Q  Var_06    C31   C30  C29  N22  -179.60  30.0  1
 T1Q  Var_07    C28   C27  C24  S23   179.03  30.0  2
 T1Q  Var_08    O32   C31  C30  C29   179.24  30.0  1
 T1Q  Var_09    H28   C28  C27  C24   -59.26  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
 T1Q  plan-1  C9    0.020
 T1Q  plan-1  C13   0.020
 T1Q  plan-1  C14   0.020
 T1Q  plan-1  C15   0.020
 T1Q  plan-1  C16   0.020
 T1Q  plan-1  C17   0.020
 T1Q  plan-1  C18   0.020
 T1Q  plan-1  F19   0.020
 T1Q  plan-1  F20   0.020
 T1Q  plan-1  N21   0.020
 T1Q  plan-1  H16   0.020
 T1Q  plan-1  H17   0.020
 T1Q  plan-2  N1    0.020
 T1Q  plan-2  C2    0.020
 T1Q  plan-2  N3    0.020
 T1Q  plan-2  C4    0.020
 T1Q  plan-2  C5    0.020
 T1Q  plan-2  C6    0.020
 T1Q  plan-2  N7    0.020
 T1Q  plan-2  C8    0.020
 T1Q  plan-2  C9    0.020
 T1Q  plan-2  C10   0.020
 T1Q  plan-2  C11   0.020
 T1Q  plan-2  O12   0.020
 T1Q  plan-2  C13   0.020
 T1Q  plan-2  N22   0.020
 T1Q  plan-2  H6    0.020
 T1Q  plan-2  H10   0.020
 T1Q  plan-3  C15   0.020
 T1Q  plan-3  N21   0.020
 T1Q  plan-3  S23   0.020
 T1Q  plan-3  HN21  0.020
 T1Q  plan-4  C2    0.020
 T1Q  plan-4  N22   0.020
 T1Q  plan-4  C29   0.020
 T1Q  plan-4  HN22  0.020

