# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 12 20:17:22 2022
#   Inital geometry file: a 115 line input string
#   Ligand name: 6-[2,6-bis(fluoranyl)-4-[3-(methylamino)propoxy]phenyl]-5-chloranyl-~{N}-[(2~{S})-1,1,1-tris(fluoranyl)propan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNCCCOc1cc(F)c(c(F)c1)c2c(Cl)nc3ncnn3c2N[C@@H](C)C(F)(F)F
#
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
 G2X  G2X  6-[2,6-bis(fluoranyl)-4-[3-(methylamino)propoxy]phenyl]-5-chloranyl-~{N}-[(2~{S})-1,1,1-tris(fluoranyl)propan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine  ligand  49  31  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_G2X
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
 G2X  N12   N   N     0  -0.286   6.8950  47.0545  12.9476
 G2X  C15   C   CR6   0   0.640   3.3918  46.6456  17.4064
 G2X  C17   C   CR16  0  -0.562   2.9266  46.2077  18.6301
 G2X  C20   C   CH2   0  -0.182   2.1340  45.4216  21.2259
 G2X  C21   C   CH2   0  -0.478   2.0106  45.1776  22.7145
 G2X  C22   C   CH2   0  -0.257   0.7787  44.3450  23.0389
 G2X  C24   C   CH3   0  -0.515  -0.4782  43.3057  24.8126
 G2X  C26   C   CR6   0   0.617   5.2265  47.7151  18.4109
 G2X  C28   C   CT    0   1.008   5.5968  43.9816  14.1773
 G2X  C01   C   CH1   0  -0.319   6.7641  44.7647  14.7678
 G2X  C02   C   CH3   0  -0.679   7.6318  43.9042  15.6725
 G2X  C04   C   CR6   0   0.732   5.7891  47.0721  15.1110
 G2X  C05   C   CR6   0  -0.040   4.9793  47.8788  15.9173
 G2X  C06   C   CR6   0   0.145   4.5901  49.1213  15.4062
 G2X  C09   C   CR56  0   0.609   5.6704  48.8366  13.4855
 G2X  C11   C   CR15  0   0.061   6.8730  47.9768  12.0150
 G2X  C14   C   CR6   0  -0.522   4.5425  47.4015  17.2391
 G2X  C18   C   CR6   0   0.432   3.6536  46.5484  19.7708
 G2X  C25   C   CR16  0  -0.526   4.8199  47.3124  19.6584
 G2X  F27   F   F     0  -0.289   6.3345  48.4508  18.3022
 G2X  F30   F   F     0  -0.303   4.8147  44.7588  13.4164
 G2X  F31   F   F     0  -0.305   4.8139  43.4548  15.1262
 G2X  N03   N   NH1   0  -0.670   6.2425  45.8856  15.5281
 G2X  N08   N   N     0  -0.446   4.9011  49.6124  14.2410
 G2X  N10   N   N     0  -0.488   6.1502  49.0752  12.2821
 G2X  N13   N   N     0  -0.433   6.1141  47.5971  13.9017
 G2X  N23   N   NH1   0  -0.590   0.6747  44.1103  24.4645
 G2X  O19   O   O2    0  -0.461   3.3114  46.1922  21.0084
 G2X  CL7   CL  CL    0  -0.070   3.5862  50.1123  16.3977
 G2X  H171  H   HCR6  0   0.309   2.0174  45.6238  18.6705
 G2X  H201  H   HCH2  0   0.232   1.2569  45.9609  20.8515
 G2X  H202  H   HCH2  0   0.232   2.2009  44.4721  20.6837
 G2X  H211  H   HCH2  0   0.235   2.9056  44.6593  23.0717
 G2X  H212  H   HCH2  0   0.238   1.9520  46.1314  23.2442
 G2X  H222  H   HCH2  0   0.220  -0.1192  44.8809  22.7144
 G2X  H221  H   HCH2  0   0.190   0.8031  43.4092  22.4559
 G2X  H241  H   HCH3  0   0.230  -0.4789  43.1046  25.8840
 G2X  H243  H   HCH3  0   0.220  -1.3955  43.8505  24.5807
 G2X  H242  H   HCH3  0   0.192  -0.5287  42.3409  24.2887
 G2X  H011  H   HCH1  0   0.331   7.3597  45.1335  13.9361
 G2X  H022  H   HCH3  0   0.269   8.4748  44.4956  16.0241
 G2X  H023  H   HCH3  0   0.251   7.0835  43.5391  16.5412
 G2X  H021  H   HCH3  0   0.264   8.0289  43.0488  15.1304
 G2X  H111  H   HCR5  0   0.286   7.4160  47.8401  11.0916
 G2X  H251  H   HCR6  0   0.293   5.3868  47.5835  20.5395
 G2X  H031  H   HNH1  0   0.435   5.9662  45.6589  16.4750
 G2X  H1    H   HNH1  0   0.341   1.5115  43.6341  24.7789
 G2X  F16   F   F     0  -0.290   2.6926  46.3303  16.3142
 G2X  F29   F   F     0  -0.301   6.0266  42.9776  13.4084

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
 G2X  C11  N10   aromatic  1.342  0.020  1.342
 G2X  C11  N12   aromatic  1.312  0.020  1.312
 G2X  N10  C09   aromatic  1.317  0.020  1.317
 G2X  N12  N13   aromatic  1.347  0.020  1.347
 G2X  F29  C28   single    1.336  0.020  1.336
 G2X  F30  C28   single    1.340  0.020  1.340
 G2X  C09  N13   aromatic  1.381  0.020  1.381
 G2X  C09  N08   aromatic  1.328  0.020  1.328
 G2X  N13  C04   aromatic  1.358  0.020  1.358
 G2X  C28  C01   single    1.525  0.020  1.525
 G2X  C28  F31   single    1.338  0.020  1.338
 G2X  N08  C06   aromatic  1.302  0.020  1.302
 G2X  C01  C02   single    1.520  0.020  1.520
 G2X  C01  N03   single    1.451  0.020  1.451
 G2X  C04  N03   single    1.337  0.020  1.337
 G2X  C04  C05   aromatic  1.399  0.020  1.399
 G2X  C06  C05   aromatic  1.399  0.020  1.399
 G2X  C06  CL7   single    1.724  0.020  1.724
 G2X  C05  C14   single    1.472  0.020  1.472
 G2X  F16  C15   single    1.335  0.020  1.335
 G2X  C14  C15   aromatic  1.387  0.020  1.387
 G2X  C14  C26   aromatic  1.393  0.020  1.393
 G2X  C15  C17   aromatic  1.380  0.020  1.380
 G2X  F27  C26   single    1.334  0.020  1.334
 G2X  C26  C25   aromatic  1.372  0.020  1.372
 G2X  C17  C18   aromatic  1.395  0.020  1.395
 G2X  C25  C18   aromatic  1.399  0.020  1.399
 G2X  C18  O19   single    1.333  0.020  1.333
 G2X  O19  C20   single    1.424  0.020  1.424
 G2X  C20  C21   single    1.514  0.020  1.514
 G2X  C21  C22   single    1.522  0.020  1.522
 G2X  C22  N23   single    1.449  0.020  1.449
 G2X  N23  C24   single    1.448  0.020  1.448
 G2X  C17  H171  single    0.930  0.020  1.080
 G2X  C20  H201  single    0.970  0.020  1.090
 G2X  C20  H202  single    0.970  0.020  1.090
 G2X  C21  H211  single    0.970  0.020  1.090
 G2X  C21  H212  single    0.970  0.020  1.090
 G2X  C22  H222  single    0.970  0.020  1.090
 G2X  C22  H221  single    0.970  0.020  1.090
 G2X  C24  H241  single    0.970  0.020  1.090
 G2X  C24  H243  single    0.970  0.020  1.090
 G2X  C24  H242  single    0.970  0.020  1.090
 G2X  C01  H011  single    0.970  0.020  1.090
 G2X  C02  H022  single    0.970  0.020  1.090
 G2X  C02  H023  single    0.970  0.020  1.090
 G2X  C02  H021  single    0.970  0.020  1.090
 G2X  C11  H111  single    0.930  0.020  1.080
 G2X  C25  H251  single    0.930  0.020  1.080
 G2X  N03  H031  single    0.860  0.020  1.020
 G2X  N23  H1    single    0.890  0.020  1.040

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
 G2X  N13   N12  C11   102.16  3.000
 G2X  F16   C15  C14   117.69  3.000
 G2X  C14   C15  C17   124.02  3.000
 G2X  F16   C15  C17   118.29  3.000
 G2X  H171  C17  C18   122.65  3.000
 G2X  H171  C17  C15   119.20  3.000
 G2X  C18   C17  C15   118.15  3.000
 G2X  H202  C20  H201  107.84  3.000
 G2X  H202  C20  O19   110.06  3.000
 G2X  H201  C20  O19   110.08  3.000
 G2X  H202  C20  C21   110.61  3.000
 G2X  H201  C20  C21   110.50  3.000
 G2X  O19   C20  C21   107.75  3.000
 G2X  H212  C21  H211  107.40  3.000
 G2X  H212  C21  C22   109.32  3.000
 G2X  H211  C21  C22   109.47  3.000
 G2X  H212  C21  C20   109.91  3.000
 G2X  H211  C21  C20   109.31  3.000
 G2X  C22   C21  C20   111.34  3.000
 G2X  H221  C22  H222  106.07  3.000
 G2X  H221  C22  N23   112.60  3.000
 G2X  H222  C22  N23   108.19  3.000
 G2X  H221  C22  C21   109.49  3.000
 G2X  H222  C22  C21   109.44  3.000
 G2X  N23   C22  C21   110.89  3.000
 G2X  H242  C24  H243  107.35  3.000
 G2X  H242  C24  H241  107.85  3.000
 G2X  H243  C24  H241  107.47  3.000
 G2X  H242  C24  N23   114.19  3.000
 G2X  H243  C24  N23   109.91  3.000
 G2X  H241  C24  N23   109.83  3.000
 G2X  F27   C26  C25   118.80  3.000
 G2X  C25   C26  C14   123.59  3.000
 G2X  F27   C26  C14   117.61  3.000
 G2X  F31   C28  F30   106.83  3.000
 G2X  F31   C28  F29   107.49  3.000
 G2X  F30   C28  F29   107.28  3.000
 G2X  F31   C28  C01   112.05  3.000
 G2X  F30   C28  C01   111.65  3.000
 G2X  F29   C28  C01   111.27  3.000
 G2X  H011  C01  N03   109.61  3.000
 G2X  H011  C01  C02   109.54  3.000
 G2X  N03   C01  C02   109.30  3.000
 G2X  H011  C01  C28   107.30  3.000
 G2X  N03   C01  C28   108.93  3.000
 G2X  C02   C01  C28   112.13  3.000
 G2X  H021  C02  H023  108.50  3.000
 G2X  H021  C02  H022  107.79  3.000
 G2X  H023  C02  H022  108.31  3.000
 G2X  H021  C02  C01   110.91  3.000
 G2X  H023  C02  C01   112.13  3.000
 G2X  H022  C02  C01   109.08  3.000
 G2X  N13   C04  N03   122.67  3.000
 G2X  N03   C04  C05   121.89  3.000
 G2X  N13   C04  C05   115.40  3.000
 G2X  C14   C05  C06   122.25  3.000
 G2X  C14   C05  C04   120.17  3.000
 G2X  C06   C05  C04   117.57  3.000
 G2X  CL7   C06  N08   115.90  3.000
 G2X  CL7   C06  C05   117.55  3.000
 G2X  N08   C06  C05   126.55  3.000
 G2X  N13   C09  N10   108.72  3.000
 G2X  N13   C09  N08   122.62  3.000
 G2X  N10   C09  N08   128.66  3.000
 G2X  H111  C11  N10   123.00  3.000
 G2X  H111  C11  N12   120.70  3.000
 G2X  N10   C11  N12   116.30  3.000
 G2X  C05   C14  C26   122.48  3.000
 G2X  C26   C14  C15   115.39  3.000
 G2X  C05   C14  C15   122.10  3.000
 G2X  O19   C18  C25   115.77  3.000
 G2X  O19   C18  C17   124.08  3.000
 G2X  C25   C18  C17   120.15  3.000
 G2X  H251  C25  C18   120.55  3.000
 G2X  H251  C25  C26   120.75  3.000
 G2X  C18   C25  C26   118.70  3.000
 G2X  H031  N03  C04   113.45  3.000
 G2X  H031  N03  C01   114.54  3.000
 G2X  C04   N03  C01   130.08  3.000
 G2X  C09   N08  C06   115.27  3.000
 G2X  C11   N10  C09   103.28  3.000
 G2X  C09   N13  C04   122.59  3.000
 G2X  C04   N13  N12   127.87  3.000
 G2X  C09   N13  N12   109.54  3.000
 G2X  H1    N23  C24   108.78  3.000
 G2X  H1    N23  C22   108.80  3.000
 G2X  C24   N23  C22   112.56  3.000
 G2X  C18   O19  C20   119.93  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
 G2X  CONST_01  C09   N10  C11  N12     0.00   0.0  0
 G2X  CONST_02  N10   C09  N13  N12     0.00   0.0  0
 G2X  CONST_03  N08   C09  N13  N12   180.00   0.0  0
 G2X  CONST_04  C05   C04  N13  N12   180.00   0.0  0
 G2X  CONST_07  C25   C26  C14  C15     0.00   0.0  0
 G2X  CONST_08  C25   C18  C17  C15     0.00   0.0  0
 G2X  CONST_09  C05   C14  C15  C17   180.00   0.0  0
 G2X  CONST_10  C26   C14  C15  C17     0.00   0.0  0
 G2X  CONST_11  C26   C25  C18  C17     0.00   0.0  0
 G2X  CONST_14  C11   N12  N13  C04   180.00   0.0  0
 G2X  CONST_15  N10   C09  N13  C04   180.00   0.0  0
 G2X  CONST_16  N08   C09  N13  C04     0.00   0.0  0
 G2X  CONST_17  N08   C06  C05  C04     0.00   0.0  0
 G2X  CONST_18  C09   N13  C04  C05     0.00   0.0  0
 G2X  CONST_19  C09   N08  C06  C05     0.00   0.0  0
 G2X  CONST_20  C25   C26  C14  C05   180.00   0.0  0
 G2X  CONST_21  N10   C09  N08  C06   180.00   0.0  0
 G2X  CONST_22  N13   C09  N08  C06     0.00   0.0  0
 G2X  CONST_23  N13   C04  C05  C06     0.00   0.0  0
 G2X  CONST_24  C11   N12  N13  C09     0.00   0.0  0
 G2X  CONST_25  N13   C09  N10  C11     0.00   0.0  0
 G2X  CONST_26  N08   C09  N10  C11   180.00   0.0  0
 G2X  CONST_27  N13   C04  C05  C14   180.00   0.0  0
 G2X  CONST_28  N08   C06  C05  C14   180.00   0.0  0
 G2X  CONST_29  C18   C17  C15  C14     0.00   0.0  0
 G2X  CONST_30  C18   C25  C26  C14     0.00   0.0  0
 G2X  CONST_31  N13   N12  C11  N10     0.00   0.0  0
 G2X  CONST_32  N03   C04  N13  N12     0.00   0.0  0
 G2X  CONST_33  F27   C26  C14  C15   180.00   0.0  0
 G2X  CONST_34  O19   C18  C17  C15   180.00   0.0  0
 G2X  CONST_35  F16   C15  C14  C26   180.00   0.0  0
 G2X  CONST_36  O19   C18  C25  C26   180.00   0.0  0
 G2X  CONST_37  CL7   C06  C05  C04   180.00   0.0  0
 G2X  CONST_38  F16   C15  C14  C05     0.00   0.0  0
 G2X  CONST_39  F27   C26  C14  C05     0.00   0.0  0
 G2X  CONST_40  N03   C04  C05  C06   180.00   0.0  0
 G2X  CONST_41  N03   C04  N13  C09   180.00   0.0  0
 G2X  CONST_42  CL7   C06  N08  C09   180.00   0.0  0
 G2X  CONST_43  N03   C04  C05  C14     0.00   0.0  0
 G2X  CONST_44  CL7   C06  C05  C14     0.00   0.0  0
 G2X  CONST_45  F16   C15  C17  C18   180.00   0.0  0
 G2X  CONST_46  F27   C26  C25  C18   180.00   0.0  0
 G2X  CONST_47  H251  C25  C18  C17   180.00   0.0  0
 G2X  CONST_48  H111  C11  N10  C09   180.00   0.0  0
 G2X  CONST_49  H171  C17  C15  C14   180.00   0.0  0
 G2X  CONST_52  H031  N03  C04  C05     0.00   0.0  0
 G2X  Var_01    C25   C18  O19  C20   179.53  30.0  3
 G2X  Var_02    H201  C20  O19  C18   -59.37  30.0  3
 G2X  Var_03    N23   C22  C21  C20   179.64  30.0  3
 G2X  Var_04    C24   N23  C22  C21  -179.28  30.0  3
 G2X  Var_05    O19   C20  C21  C22  -179.47  30.0  2
 G2X  Var_06    H241  C24  N23  C22   176.47  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
 G2X  chir_01  C01  C28  C02  N03  positiv

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
 G2X  plan-1  C15   0.020
 G2X  plan-1  C17   0.020
 G2X  plan-1  C26   0.020
 G2X  plan-1  C05   0.020
 G2X  plan-1  C14   0.020
 G2X  plan-1  C18   0.020
 G2X  plan-1  C25   0.020
 G2X  plan-1  F27   0.020
 G2X  plan-1  O19   0.020
 G2X  plan-1  H171  0.020
 G2X  plan-1  H251  0.020
 G2X  plan-1  F16   0.020
 G2X  plan-2  N12   0.020
 G2X  plan-2  C04   0.020
 G2X  plan-2  C05   0.020
 G2X  plan-2  C06   0.020
 G2X  plan-2  C09   0.020
 G2X  plan-2  C11   0.020
 G2X  plan-2  C14   0.020
 G2X  plan-2  N03   0.020
 G2X  plan-2  N08   0.020
 G2X  plan-2  N10   0.020
 G2X  plan-2  N13   0.020
 G2X  plan-2  CL7   0.020
 G2X  plan-2  H111  0.020
 G2X  plan-3  C01   0.020
 G2X  plan-3  C04   0.020
 G2X  plan-3  N03   0.020
 G2X  plan-3  H031  0.020

