# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 17:41:24 2020
#   Inital geometry file: a 129 line input string
#   Ligand name: (2R)-1-[4-({4-[(2,5-dichlorophenyl)amino]pyrimidin-2-yl}amino)phenoxy]-3-(dimethylamino)propan-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)C[C@@H](O)COc1ccc(Nc2nccc(Nc3cc(Cl)ccc3Cl)n2)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
 FAL  FAL  (2R)-1-[4-({4-[(2,5-dichlorophenyl)amino]pyrimidin-2-yl}amino)phenoxy]-3-(dimethylamino)propan-2-ol  ligand  53  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 PERFECT
;

data_comp_FAL
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
 FAL  C22   C   CH2   0  -0.174  -0.3782  -0.2478   5.8412
 FAL  N1    N   N     0  -0.492   2.5344   0.9297  -1.1877
 FAL  C2    C   CR16  0   0.005   3.2950   1.2383  -2.2402
 FAL  C6    C   CR6   0   0.626   1.3323   0.4515  -1.4730
 FAL  C4    C   CR6   0   0.591   1.5979   0.5713  -3.7276
 FAL  C3    C   CR16  0  -0.472   2.8960   1.0863  -3.5421
 FAL  N5    N   N     0  -0.543   0.8317   0.2598  -2.7023
 FAL  C11   C   CR16  0  -0.249  -2.4805  -0.9534  -6.6424
 FAL  C10   C   CR16  0  -0.212  -1.4427  -0.5100  -7.4460
 FAL  C9    C   CR6   0  -0.153  -0.2592  -0.0684  -6.8866
 FAL  C8    C   CR6   0   0.447  -0.0606  -0.0511  -5.4951
 FAL  C12   C   CR6   0  -0.022  -2.2899  -0.9382  -5.2727
 FAL  C17   C   CR16  0  -0.340   1.7440   0.5356   2.9971
 FAL  C16   C   CR16  0  -0.294   1.7362   0.5516   1.6123
 FAL  C13   C   CR16  0  -0.273  -1.1125  -0.5010  -4.6920
 FAL  C15   C   CR6   0   0.343   0.6018   0.1368   0.9091
 FAL  C18   C   CR6   0   0.371   0.6361   0.1116   3.7269
 FAL  C19   C   CR16  0  -0.369  -0.4975  -0.3003   3.0319
 FAL  C20   C   CR16  0  -0.345  -0.5043  -0.2850   1.6461
 FAL  O21   O   O2    0  -0.478   0.7460   0.1314   5.0734
 FAL  N7    N   NH1   0  -0.787   1.1499   0.4028  -5.0062
 FAL  CL30  CL  CL    0  -0.120  -3.5631  -1.4848  -4.2331
 FAL  C23   C   CH1   0   0.004  -0.0190  -0.1624   7.3063
 FAL  C24   C   CH2   0  -0.307  -1.2749  -0.4032   8.1498
 FAL  N25   N   NT    0  -0.437  -0.9062  -0.6493   9.5314
 FAL  C26   C   CH3   0  -0.525  -0.5313   0.5642  10.2313
 FAL  C27   C   CH3   0  -0.516  -1.9312  -1.3752  10.2538
 FAL  O28   O   OH1   0  -0.680   0.9527  -1.1277   7.6225
 FAL  H221  H   HCH2  0   0.222  -0.6904  -1.2709   5.5984
 FAL  H222  H   HCH2  0   0.224  -1.2252   0.4186   5.6359
 FAL  H2    H   HCR6  0   0.272   4.2805   1.6307  -2.0168
 FAL  H3    H   HCR6  0   0.282   3.5398   1.3466  -4.3703
 FAL  H11   H   HCR6  0   0.288  -3.4050  -1.2990  -7.0815
 FAL  H10   H   HCR6  0   0.292  -1.5598  -0.5089  -8.5209
 FAL  H17   H   HCR6  0   0.260   2.6329   0.8627   3.5226
 FAL  H16   H   HCR6  0   0.286   2.6120   0.8896   1.0833
 FAL  H13   H   HCR6  0   0.320  -0.9969  -0.5024  -3.6212
 FAL  H19   H   HCR6  0   0.280  -1.3877  -0.6407   3.5423
 FAL  H20   H   HCR6  0   0.269  -1.3990  -0.6149   1.1309
 FAL  H7    H   HNH1  0   0.411   1.8209   0.6698  -5.7109
 FAL  H23   H   HCH1  0   0.207   0.3598   0.8518   7.5060
 FAL  H241  H   HCH2  0   0.240  -1.7829  -1.2969   7.7744
 FAL  H242  H   HCH2  0   0.219  -1.9751   0.4383   8.0378
 FAL  H261  H   HCH3  0   0.240  -0.2188   0.3218  11.2471
 FAL  H262  H   HCH3  0   0.240   0.3098   1.0546   9.7408
 FAL  H263  H   HCH3  0   0.204  -1.3546   1.2905  10.2928
 FAL  H271  H   HCH3  0   0.238  -2.1621  -2.3079   9.7391
 FAL  H272  H   HCH3  0   0.237  -1.5730  -1.6226  11.2537
 FAL  H273  H   HCH3  0   0.201  -2.8668  -0.8084  10.3623
 FAL  H28   H   HOH1  0   0.439   0.7608  -1.3736   8.5426
 FAL  N14   N   NH1   0  -0.772   0.4761   0.1031  -0.4796
 FAL  CL29  CL  CL    0  -0.107   1.0004   0.4758  -7.9484
 FAL  H14   H   HNH1  0   0.414  -0.4069  -0.2464  -0.8200

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
 FAL  C22  O21   single    1.413  0.020  1.413
 FAL  C22  C23   single    1.511  0.020  1.511
 FAL  C22  H221  single    0.970  0.020  1.090
 FAL  C22  H222  single    0.970  0.020  1.090
 FAL  N1   C2    aromatic  1.335  0.020  1.335
 FAL  N1   C6    aromatic  1.325  0.020  1.325
 FAL  C2   C3    aromatic  1.370  0.020  1.370
 FAL  C2   H2    single    0.930  0.020  1.080
 FAL  C6   N5    aromatic  1.341  0.020  1.341
 FAL  C6   N14   single    1.357  0.020  1.357
 FAL  C4   C3    aromatic  1.409  0.020  1.409
 FAL  C4   N5    aromatic  1.317  0.020  1.317
 FAL  C4   N7    single    1.365  0.020  1.365
 FAL  C3   H3    single    0.930  0.020  1.080
 FAL  C11  C10   aromatic  1.385  0.020  1.385
 FAL  C11  C12   aromatic  1.383  0.020  1.383
 FAL  C11  H11   single    0.930  0.020  1.080
 FAL  C10  C9    aromatic  1.382  0.020  1.382
 FAL  C10  H10   single    0.930  0.020  1.080
 FAL  C9   C8    aromatic  1.406  0.020  1.406
 FAL  C9   CL29  single    1.735  0.020  1.735
 FAL  C8   C13   aromatic  1.398  0.020  1.398
 FAL  C8   N7    single    1.382  0.020  1.382
 FAL  C12  C13   aromatic  1.384  0.020  1.384
 FAL  C12  CL30  single    1.732  0.020  1.732
 FAL  C17  C16   aromatic  1.385  0.020  1.385
 FAL  C17  C18   aromatic  1.393  0.020  1.393
 FAL  C17  H17   single    0.930  0.020  1.080
 FAL  C16  C15   aromatic  1.398  0.020  1.398
 FAL  C16  H16   single    0.930  0.020  1.080
 FAL  C13  H13   single    0.930  0.020  1.080
 FAL  C15  C20   aromatic  1.394  0.020  1.394
 FAL  C15  N14   single    1.395  0.020  1.395
 FAL  C18  C19   aromatic  1.392  0.020  1.392
 FAL  C18  O21   single    1.351  0.020  1.351
 FAL  C19  C20   aromatic  1.386  0.020  1.386
 FAL  C19  H19   single    0.930  0.020  1.080
 FAL  C20  H20   single    0.930  0.020  1.080
 FAL  N7   H7    single    0.860  0.020  1.020
 FAL  N14  H14   single    0.860  0.020  1.020
 FAL  C23  C24   single    1.532  0.020  1.532
 FAL  C23  O28   single    1.406  0.020  1.406
 FAL  C23  H23   single    0.970  0.020  1.090
 FAL  C24  N25   single    1.451  0.020  1.451
 FAL  C24  H241  single    0.970  0.020  1.090
 FAL  C24  H242  single    0.970  0.020  1.090
 FAL  N25  C26   single    1.450  0.020  1.450
 FAL  N25  C27   single    1.449  0.020  1.449
 FAL  C26  H261  single    0.970  0.020  1.090
 FAL  C26  H262  single    0.970  0.020  1.090
 FAL  C26  H263  single    0.970  0.020  1.090
 FAL  C27  H271  single    0.970  0.020  1.090
 FAL  C27  H272  single    0.970  0.020  1.090
 FAL  C27  H273  single    0.970  0.020  1.090
 FAL  O28  H28   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
 FAL  H222  C22  H221  107.78  3.000
 FAL  H222  C22  C23   109.31  3.000
 FAL  H221  C22  C23   109.57  3.000
 FAL  H222  C22  O21   110.46  3.000
 FAL  H221  C22  O21   110.89  3.000
 FAL  C23   C22  O21   108.81  3.000
 FAL  C6    N1   C2    115.51  3.000
 FAL  H2    C2   C3    120.05  3.000
 FAL  H2    C2   N1    116.06  3.000
 FAL  C3    C2   N1    123.89  3.000
 FAL  N14   C6   N5    113.51  3.000
 FAL  N14   C6   N1    120.50  3.000
 FAL  N5    C6   N1    125.99  3.000
 FAL  N7    C4   N5    120.59  3.000
 FAL  N7    C4   C3    118.09  3.000
 FAL  N5    C4   C3    121.32  3.000
 FAL  H3    C3   C4    122.41  3.000
 FAL  H3    C3   C2    121.87  3.000
 FAL  C4    C3   C2    115.73  3.000
 FAL  C4    N5   C6    117.56  3.000
 FAL  H11   C11  C12   121.61  3.000
 FAL  H11   C11  C10   120.51  3.000
 FAL  C12   C11  C10   117.88  3.000
 FAL  H10   C10  C9    119.67  3.000
 FAL  H10   C10  C11   119.72  3.000
 FAL  C9    C10  C11   120.61  3.000
 FAL  CL29  C9   C8    119.96  3.000
 FAL  CL29  C9   C10   118.32  3.000
 FAL  C8    C9   C10   121.72  3.000
 FAL  N7    C8   C13   124.16  3.000
 FAL  N7    C8   C9    118.55  3.000
 FAL  C13   C8   C9    117.29  3.000
 FAL  CL30  C12  C13   118.25  3.000
 FAL  CL30  C12  C11   119.31  3.000
 FAL  C13   C12  C11   122.44  3.000
 FAL  H17   C17  C18   119.37  3.000
 FAL  H17   C17  C16   119.09  3.000
 FAL  C18   C17  C16   121.54  3.000
 FAL  H16   C16  C15   120.38  3.000
 FAL  H16   C16  C17   119.34  3.000
 FAL  C15   C16  C17   120.28  3.000
 FAL  H13   C13  C12   120.54  3.000
 FAL  H13   C13  C8    119.40  3.000
 FAL  C12   C13  C8    120.06  3.000
 FAL  N14   C15  C20   116.58  3.000
 FAL  N14   C15  C16   125.53  3.000
 FAL  C20   C15  C16   117.89  3.000
 FAL  O21   C18  C19   124.62  3.000
 FAL  O21   C18  C17   116.94  3.000
 FAL  C19   C18  C17   118.44  3.000
 FAL  H19   C19  C20   118.13  3.000
 FAL  H19   C19  C18   121.87  3.000
 FAL  C20   C19  C18   120.00  3.000
 FAL  H20   C20  C19   118.43  3.000
 FAL  H20   C20  C15   119.71  3.000
 FAL  C19   C20  C15   121.86  3.000
 FAL  C18   O21  C22   118.21  3.000
 FAL  H7    N7   C8    114.97  3.000
 FAL  H7    N7   C4    113.78  3.000
 FAL  C8    N7   C4    131.24  3.000
 FAL  H23   C23  O28   110.73  3.000
 FAL  H23   C23  C24   109.08  3.000
 FAL  O28   C23  C24   109.57  3.000
 FAL  H23   C23  C22   108.04  3.000
 FAL  O28   C23  C22   110.10  3.000
 FAL  C24   C23  C22   109.27  3.000
 FAL  H242  C24  H241  107.11  3.000
 FAL  H242  C24  N25   112.84  3.000
 FAL  H241  C24  N25   107.82  3.000
 FAL  H242  C24  C23   110.21  3.000
 FAL  H241  C24  C23   108.67  3.000
 FAL  N25   C24  C23   110.04  3.000
 FAL  C27   N25  C26   111.19  3.000
 FAL  C27   N25  C24   112.33  3.000
 FAL  C26   N25  C24   112.54  3.000
 FAL  H263  C26  H262  107.80  3.000
 FAL  H263  C26  H261  108.02  3.000
 FAL  H262  C26  H261  107.35  3.000
 FAL  H263  C26  N25   112.71  3.000
 FAL  H262  C26  N25   111.02  3.000
 FAL  H261  C26  N25   109.74  3.000
 FAL  H273  C27  H272  107.82  3.000
 FAL  H273  C27  H271  107.91  3.000
 FAL  H272  C27  H271  107.96  3.000
 FAL  H273  C27  N25   113.14  3.000
 FAL  H272  C27  N25   109.78  3.000
 FAL  H271  C27  N25   110.07  3.000
 FAL  H28   O28  C23   104.50  3.000
 FAL  H14   N14  C15   115.04  3.000
 FAL  H14   N14  C6    113.21  3.000
 FAL  C15   N14  C6    131.75  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
 FAL  CONST_01  C4    C3   C2   N1      0.00   0.0  0
 FAL  CONST_02  C4    N5   C6   N1      0.00   0.0  0
 FAL  CONST_03  N5    C6   N1   C2      0.00   0.0  0
 FAL  CONST_04  N5    C4   C3   C2      0.00   0.0  0
 FAL  CONST_05  C3    C2   N1   C6      0.00   0.0  0
 FAL  CONST_06  C3    C4   N5   C6      0.00   0.0  0
 FAL  CONST_07  C8    C9   C10  C11     0.00   0.0  0
 FAL  CONST_08  C8    C13  C12  C11     0.00   0.0  0
 FAL  CONST_09  C13   C12  C11  C10     0.00   0.0  0
 FAL  CONST_10  C13   C8   C9   C10     0.00   0.0  0
 FAL  CONST_11  C12   C11  C10  C9      0.00   0.0  0
 FAL  CONST_12  C12   C13  C8   C9      0.00   0.0  0
 FAL  CONST_13  C20   C15  C16  C17     0.00   0.0  0
 FAL  CONST_14  C20   C19  C18  C17     0.00   0.0  0
 FAL  CONST_15  C19   C18  C17  C16     0.00   0.0  0
 FAL  CONST_16  C19   C20  C15  C16     0.00   0.0  0
 FAL  CONST_17  C18   C17  C16  C15     0.00   0.0  0
 FAL  CONST_18  C18   C19  C20  C15     0.00   0.0  0
 FAL  CONST_19  N14   C6   N1   C2    180.00   0.0  0
 FAL  CONST_20  N7    C4   C3   C2    180.00   0.0  0
 FAL  CONST_21  N7    C4   N5   C6    180.00   0.0  0
 FAL  CONST_22  N14   C6   N5   C4    180.00   0.0  0
 FAL  CONST_23  CL29  C9   C10  C11   180.00   0.0  0
 FAL  CONST_24  CL30  C12  C11  C10   180.00   0.0  0
 FAL  CONST_25  N7    C8   C9   C10   180.00   0.0  0
 FAL  CONST_26  CL30  C12  C13  C8    180.00   0.0  0
 FAL  CONST_27  N7    C8   C13  C12   180.00   0.0  0
 FAL  CONST_28  N14   C15  C16  C17   180.00   0.0  0
 FAL  CONST_29  O21   C18  C17  C16   180.00   0.0  0
 FAL  CONST_30  CL29  C9   C8   C13   180.00   0.0  0
 FAL  CONST_31  N14   C15  C20  C19   180.00   0.0  0
 FAL  CONST_32  O21   C18  C19  C20   180.00   0.0  0
 FAL  CONST_33  H3    C3   C2   N1    180.00   0.0  0
 FAL  CONST_34  H2    C2   N1   C6    180.00   0.0  0
 FAL  CONST_35  H13   C13  C12  C11   180.00   0.0  0
 FAL  CONST_36  H11   C11  C10  C9    180.00   0.0  0
 FAL  CONST_37  H10   C10  C9   C8    180.00   0.0  0
 FAL  CONST_38  H19   C19  C18  C17   180.00   0.0  0
 FAL  CONST_39  H20   C20  C15  C16   180.00   0.0  0
 FAL  CONST_40  H17   C17  C16  C15   180.00   0.0  0
 FAL  CONST_41  H16   C16  C17  C18   180.00   0.0  0
 FAL  Var_01    C15   N14  C6   N1     -0.38  30.0  2
 FAL  Var_02    C16   C15  N14  C6     -1.12  30.0  2
 FAL  Var_03    C9    C8   N7   C4    177.49  30.0  3
 FAL  Var_04    C8    N7   C4   C3   -178.77  30.0  2
 FAL  Var_05    C17   C18  O21  C22   177.78  30.0  3
 FAL  Var_06    C23   C22  O21  C18   179.43  30.0  1
 FAL  Var_07    C26   N25  C24  C23    76.06  30.0  3
 FAL  Var_08    H261  C26  N25  C24  -177.34  30.0  3
 FAL  Var_09    H271  C27  N25  C24    55.77  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
 FAL  chir_01  C23  C22  C24  O28  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
 FAL  plan-1  N1    0.020
 FAL  plan-1  C2    0.020
 FAL  plan-1  C6    0.020
 FAL  plan-1  C4    0.020
 FAL  plan-1  C3    0.020
 FAL  plan-1  N5    0.020
 FAL  plan-1  N7    0.020
 FAL  plan-1  H2    0.020
 FAL  plan-1  H3    0.020
 FAL  plan-1  N14   0.020
 FAL  plan-2  C11   0.020
 FAL  plan-2  C10   0.020
 FAL  plan-2  C9    0.020
 FAL  plan-2  C8    0.020
 FAL  plan-2  C12   0.020
 FAL  plan-2  C13   0.020
 FAL  plan-2  N7    0.020
 FAL  plan-2  CL30  0.020
 FAL  plan-2  H11   0.020
 FAL  plan-2  H10   0.020
 FAL  plan-2  H13   0.020
 FAL  plan-2  CL29  0.020
 FAL  plan-3  C17   0.020
 FAL  plan-3  C16   0.020
 FAL  plan-3  C15   0.020
 FAL  plan-3  C18   0.020
 FAL  plan-3  C19   0.020
 FAL  plan-3  C20   0.020
 FAL  plan-3  O21   0.020
 FAL  plan-3  H17   0.020
 FAL  plan-3  H16   0.020
 FAL  plan-3  H19   0.020
 FAL  plan-3  H20   0.020
 FAL  plan-3  N14   0.020

