# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 12:25:22 2020
#   Inital geometry file: a 132 line input string
#   Ligand name: (7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-8-(3-methylbutyl)-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CCN1[C@H](C)C(=O)N(CC#C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12
#
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
 F87  F87  (7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-8-(3-methylbutyl)-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one  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_F87
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
 F87  N2   N  N     0  -0.489   0.5644  -1.4094  -0.3781
 F87  C3   C  CR66  0   0.189  -1.8174  -1.4745  -0.4030
 F87  C4   C  CR66  0   0.540  -1.8118  -0.1332   0.0484
 F87  C5   C  CR6   0   0.583  -4.2190  -1.4867  -0.5196
 F87  C6   C  CR16  0  -0.220  -4.1233   0.0377  -0.5627
 F87  C8   C  CSP   0   0.263  -2.5931  -4.1758   0.7229
 F87  C9   C  CSP1  0  -0.497  -2.2384  -4.6485   1.7683
 F87  C11  C  CH2   0  -0.423  -2.6944   2.9000  -0.4141
 F87  C12  C  CH1   0  -0.239  -2.5450   4.3248   0.1250
 F87  C15  C  CH3   0  -0.698  -5.4412   0.6513  -0.1244
 F87  C16  C  CR6   0   0.389   2.9266   0.2433   0.2694
 F87  C17  C  CR16  0  -0.534   3.8312   1.2491   0.6235
 F87  C18  C  CR6   0   0.479   5.1829   1.0081   0.5501
 F87  C19  C  CR6   0   0.042   5.7231  -0.2026   0.1359
 F87  C20  C  CR6   0   0.518   4.7946  -1.1738  -0.2075
 F87  C21  C  CR16  0  -0.513   3.4288  -0.9883  -0.1546
 F87  N1   N  N     0  -0.513  -0.6750   0.4856   0.3013
 F87  C1   C  CR6   0   0.598   0.4615  -0.1770   0.0825
 F87  C2   C  CR16  0  -0.059  -0.5881  -2.0486  -0.6038
 F87  N3   N  NR6   0  -0.574  -3.0356  -2.1541  -0.5229
 F87  N4   N  NR6   0  -0.501  -2.9897   0.5022   0.2407
 F87  O1   O  O     0  -0.458  -5.2900  -2.0603  -0.5371
 F87  C13  C  CH3   0  -0.653  -1.2336   4.5079   0.8867
 F87  C14  C  CH3   0  -0.651  -2.6418   5.3427  -1.0062
 F87  N5   N  NH1   0  -0.777   1.5803   0.5523   0.3734
 F87  F1   F  F     0  -0.314   5.2659  -2.3615  -0.6131
 F87  F2   F  F     0  -0.318   6.0419   1.9824   0.8951
 F87  O2   O  OH1   0  -0.622   7.0388  -0.4751   0.0513
 F87  H1   H  HCR6  0   0.287  -3.9583   0.3025  -1.6189
 F87  H2   H  HCH2  0   0.305  -2.3916  -3.9622  -1.3602
 F87  H3   H  HCH2  0   0.321  -4.0371  -3.9478  -0.7815
 F87  H4   H  H     0   0.284  -1.9276  -5.0657   2.6989
 F87  H5   H  HCH2  0   0.266  -2.1913   1.9547   1.4628
 F87  H6   H  HCH2  0   0.264  -3.9048   2.1069   1.1879
 F87  H7   H  HCH2  0   0.230  -1.7860   2.6190  -0.9544
 F87  H8   H  HCH2  0   0.227  -3.5152   2.8697  -1.1386
 F87  H9   H  HCH1  0   0.215  -3.3732   4.5108   0.8201
 F87  H10  H  HCH3  0   0.245  -5.6486   0.4518   0.9265
 F87  H11  H  HCH3  0   0.253  -5.4494   1.7273  -0.2838
 F87  H12  H  HCH3  0   0.264  -6.2507   0.2358  -0.7184
 F87  H13  H  HCR6  0   0.296   3.4858   2.2192   0.9588
 F87  H14  H  HCR6  0   0.310   2.7702  -1.7931  -0.4386
 F87  H15  H  HCR6  0   0.280  -0.4934  -3.0727  -0.9453
 F87  H16  H  HCH3  0   0.214  -0.3807   4.3882   0.2144
 F87  H17  H  HCH3  0   0.227  -1.1720   5.5059   1.3237
 F87  H18  H  HCH3  0   0.227  -1.1150   3.7893   1.6985
 F87  H19  H  HCH3  0   0.225  -3.5913   5.2624  -1.5381
 F87  H20  H  HCH3  0   0.225  -2.5576   6.3629  -0.6274
 F87  H21  H  HCH3  0   0.214  -1.8391   5.1927  -1.7319
 F87  H22  H  HNH1  0   0.408   1.3688   1.4808   0.7050
 F87  H23  H  HOH1  0   0.479   7.5638   0.2743   0.3536
 F87  C7   C  CH2   0  -0.486  -3.0303  -3.6073  -0.5486
 F87  C10  C  CH2   0  -0.327  -2.9587   1.8860   0.6949

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
 F87  C9   C8   triple    1.201  0.020  1.201
 F87  N2   C2   aromatic  1.337  0.020  1.337
 F87  N2   C1   aromatic  1.320  0.020  1.320
 F87  C8   C7   single    1.460  0.020  1.460
 F87  N5   C1   single    1.367  0.020  1.367
 F87  N5   C16  single    1.385  0.020  1.385
 F87  C2   C3   aromatic  1.372  0.020  1.372
 F87  C21  C16  aromatic  1.396  0.020  1.396
 F87  C21  C20  aromatic  1.379  0.020  1.379
 F87  C1   N1   aromatic  1.334  0.020  1.334
 F87  C16  C17  aromatic  1.398  0.020  1.398
 F87  F1   C20  single    1.341  0.020  1.341
 F87  C7   N3   single    1.453  0.020  1.453
 F87  C20  C19  aromatic  1.387  0.020  1.387
 F87  C3   N3   single    1.400  0.020  1.400
 F87  C3   C4   aromatic  1.415  0.020  1.415
 F87  C17  C18  aromatic  1.375  0.020  1.375
 F87  N1   C4   aromatic  1.319  0.020  1.319
 F87  N3   C5   single    1.359  0.020  1.359
 F87  C19  C18  aromatic  1.389  0.020  1.389
 F87  C19  O2   single    1.346  0.020  1.346
 F87  C4   N4   single    1.352  0.020  1.352
 F87  C18  F2   single    1.344  0.020  1.344
 F87  C5   O1   double    1.215  0.020  1.215
 F87  C5   C6   single    1.528  0.020  1.528
 F87  N4   C6   single    1.465  0.020  1.465
 F87  N4   C10  single    1.457  0.020  1.457
 F87  C6   C15  single    1.518  0.020  1.518
 F87  C10  C11  single    1.526  0.020  1.526
 F87  C11  C12  single    1.531  0.020  1.531
 F87  C12  C14  single    1.525  0.020  1.525
 F87  C12  C13  single    1.528  0.020  1.528
 F87  C6   H1   single    0.939  0.020  1.096
 F87  C7   H2   single    0.939  0.020  1.096
 F87  C7   H3   single    0.939  0.020  1.096
 F87  C9   H4   single    0.913  0.020  1.066
 F87  C10  H5   single    0.939  0.020  1.096
 F87  C10  H6   single    0.939  0.020  1.096
 F87  C11  H7   single    0.939  0.020  1.096
 F87  C11  H8   single    0.939  0.020  1.096
 F87  C12  H9   single    0.939  0.020  1.096
 F87  C15  H10  single    0.939  0.020  1.096
 F87  C15  H11  single    0.939  0.020  1.096
 F87  C15  H12  single    0.939  0.020  1.096
 F87  C17  H13  single    0.929  0.020  1.085
 F87  C21  H14  single    0.929  0.020  1.085
 F87  C2   H15  single    0.929  0.020  1.085
 F87  C13  H16  single    0.939  0.020  1.096
 F87  C13  H17  single    0.939  0.020  1.096
 F87  C13  H18  single    0.939  0.020  1.096
 F87  C14  H19  single    0.939  0.020  1.096
 F87  C14  H20  single    0.939  0.020  1.096
 F87  C14  H21  single    0.939  0.020  1.096
 F87  N5   H22  single    0.868  0.020  1.013
 F87  O2   H23  single    0.832  0.020  0.971

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
 F87  C2   N2   C1   115.98  3.000
 F87  N3   C3   C2   124.34  3.000
 F87  N3   C3   C4   119.39  3.000
 F87  C2   C3   C4   116.10  3.000
 F87  N4   C4   N1   120.21  3.000
 F87  N4   C4   C3   119.17  3.000
 F87  N1   C4   C3   120.62  3.000
 F87  O1   C5   N3   122.40  3.000
 F87  O1   C5   C6   121.72  3.000
 F87  N3   C5   C6   115.81  3.000
 F87  H1   C6   N4   109.50  3.000
 F87  H1   C6   C15  108.04  3.000
 F87  N4   C6   C15  112.66  3.000
 F87  H1   C6   C5   106.04  3.000
 F87  C15  C6   C5   109.91  3.000
 F87  N4   C6   C5   110.45  3.000
 F87  C9   C8   C7   180.00  3.000
 F87  H4   C9   C8   180.00  3.000
 F87  H8   C11  H7   106.78  3.000
 F87  H8   C11  C12  109.38  3.000
 F87  H7   C11  C12  109.39  3.000
 F87  H8   C11  C10  109.42  3.000
 F87  H7   C11  C10  109.40  3.000
 F87  C12  C11  C10  112.31  3.000
 F87  H9   C12  C14  108.00  3.000
 F87  H9   C12  C13  108.17  3.000
 F87  C14  C12  C13  110.14  3.000
 F87  H9   C12  C11  107.89  3.000
 F87  C13  C12  C11  111.78  3.000
 F87  C14  C12  C11  110.73  3.000
 F87  H12  C15  H11  107.01  3.000
 F87  H12  C15  H10  108.39  3.000
 F87  H11  C15  H10  108.72  3.000
 F87  H12  C15  C6   109.53  3.000
 F87  H11  C15  C6   111.34  3.000
 F87  H10  C15  C6   111.69  3.000
 F87  N5   C16  C21  124.70  3.000
 F87  C21  C16  C17  118.61  3.000
 F87  N5   C16  C17  116.69  3.000
 F87  H13  C17  C18  119.15  3.000
 F87  H13  C17  C16  121.09  3.000
 F87  C18  C17  C16  119.75  3.000
 F87  F2   C18  C19  117.38  3.000
 F87  F2   C18  C17  119.17  3.000
 F87  C19  C18  C17  123.45  3.000
 F87  O2   C19  C20  119.80  3.000
 F87  O2   C19  C18  125.12  3.000
 F87  C20  C19  C18  115.08  3.000
 F87  F1   C20  C21  118.61  3.000
 F87  F1   C20  C19  117.39  3.000
 F87  C21  C20  C19  124.00  3.000
 F87  H14  C21  C20  119.63  3.000
 F87  H14  C21  C16  121.25  3.000
 F87  C20  C21  C16  119.12  3.000
 F87  C1   N1   C4   118.03  3.000
 F87  N5   C1   N1   113.42  3.000
 F87  N1   C1   N2   126.00  3.000
 F87  N5   C1   N2   120.58  3.000
 F87  H15  C2   C3   121.34  3.000
 F87  H15  C2   N2   115.44  3.000
 F87  C3   C2   N2   123.21  3.000
 F87  C7   N3   C5   119.63  3.000
 F87  C5   N3   C3   121.28  3.000
 F87  C7   N3   C3   118.93  3.000
 F87  C10  N4   C6   119.25  3.000
 F87  C10  N4   C4   118.18  3.000
 F87  C6   N4   C4   116.56  3.000
 F87  H18  C13  H17  107.36  3.000
 F87  H18  C13  H16  107.51  3.000
 F87  H17  C13  H16  107.61  3.000
 F87  H18  C13  C12  112.68  3.000
 F87  H17  C13  C12  110.96  3.000
 F87  H16  C13  C12  110.50  3.000
 F87  H21  C14  H20  107.59  3.000
 F87  H21  C14  H19  107.78  3.000
 F87  H20  C14  H19  107.76  3.000
 F87  H21  C14  C12  110.76  3.000
 F87  H20  C14  C12  111.20  3.000
 F87  H19  C14  C12  111.57  3.000
 F87  H22  N5   C1   112.93  3.000
 F87  H22  N5   C16  115.72  3.000
 F87  C1   N5   C16  131.34  3.000
 F87  H23  O2   C19  110.81  3.000
 F87  H3   C7   H2   106.28  3.000
 F87  H3   C7   N3   108.26  3.000
 F87  H2   C7   N3   109.89  3.000
 F87  H3   C7   C8   109.98  3.000
 F87  H2   C7   C8   110.22  3.000
 F87  N3   C7   C8   112.03  3.000
 F87  H6   C10  H5   106.28  3.000
 F87  H6   C10  N4   108.38  3.000
 F87  H5   C10  N4   107.17  3.000
 F87  H6   C10  C11  110.16  3.000
 F87  H5   C10  C11  110.42  3.000
 F87  N4   C10  C11  114.10  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
 F87  CONST_01  C4   C3   C2   N2      0.00   0.0  0
 F87  CONST_02  C4   N1   C1   N2      0.00   0.0  0
 F87  CONST_03  C1   N2   C2   C3      0.00   0.0  0
 F87  CONST_04  C1   N1   C4   C3      0.00   0.0  0
 F87  CONST_05  C19  C20  C21  C16     0.00   0.0  0
 F87  CONST_06  C19  C18  C17  C16     0.00   0.0  0
 F87  CONST_07  C20  C21  C16  C17     0.00   0.0  0
 F87  CONST_08  C20  C19  C18  C17     0.00   0.0  0
 F87  CONST_09  C21  C16  C17  C18     0.00   0.0  0
 F87  CONST_10  C21  C20  C19  C18     0.00   0.0  0
 F87  CONST_11  C2   N2   C1   N1      0.00   0.0  0
 F87  CONST_12  C2   C3   C4   N1      0.00   0.0  0
 F87  CONST_13  C6   C5   N3   C3      0.00   0.0  0
 F87  CONST_14  N5   C1   N1   C4    180.00   0.0  0
 F87  CONST_15  F1   C20  C21  C16   180.00   0.0  0
 F87  CONST_16  F2   C18  C17  C16   180.00   0.0  0
 F87  CONST_17  O2   C19  C18  C17   180.00   0.0  0
 F87  CONST_18  N5   C16  C17  C18   180.00   0.0  0
 F87  CONST_19  F1   C20  C19  C18   180.00   0.0  0
 F87  CONST_20  N5   C16  C21  C20   180.00   0.0  0
 F87  CONST_21  F2   C18  C19  C20   180.00   0.0  0
 F87  CONST_22  O2   C19  C20  C21   180.00   0.0  0
 F87  CONST_23  N5   C1   N2   C2    180.00   0.0  0
 F87  CONST_24  O1   C5   N3   C3    180.00   0.0  0
 F87  CONST_25  C7   N3   C5   C6    180.00   0.0  0
 F87  CONST_26  H15  C2   C3   C4    180.00   0.0  0
 F87  CONST_27  H14  C21  C16  C17   180.00   0.0  0
 F87  CONST_28  H13  C17  C18  C19   180.00   0.0  0
 F87  CONST_29  O1   C5   N3   C7      0.00   0.0  0
 F87  Var_01    C6   N4   C4   C3    -26.94  30.0  1
 F87  Var_02    C5   N3   C3   C4     15.45  30.0  1
 F87  Var_03    C16  N5   C1   N2      0.46  30.0  2
 F87  Var_04    C1   N5   C16  C17   178.27  30.0  3
 F87  Var_05    C8   C7   N3   C3     66.19  30.0  3
 F87  Var_06    C11  C10  N4   C4     80.36  30.0  3
 F87  Var_07    N3   C7   C8   C9    139.09  30.0  3
 F87  Var_08    N4   C10  C11  C12  -174.84  30.0  1
 F87  Var_09    C14  C12  C11  C10  -165.45  30.0  3
 F87  Var_10    H19  C14  C12  C11    58.45  30.0  3
 F87  Var_11    H16  C13  C12  C11    64.65  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
 F87  chir_01  C6  C5  N4  C15  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
 F87  plan-1  C16  0.020
 F87  plan-1  C17  0.020
 F87  plan-1  C18  0.020
 F87  plan-1  C19  0.020
 F87  plan-1  C20  0.020
 F87  plan-1  C21  0.020
 F87  plan-1  N5   0.020
 F87  plan-1  F1   0.020
 F87  plan-1  F2   0.020
 F87  plan-1  O2   0.020
 F87  plan-1  H13  0.020
 F87  plan-1  H14  0.020
 F87  plan-2  N2   0.020
 F87  plan-2  C3   0.020
 F87  plan-2  C4   0.020
 F87  plan-2  N1   0.020
 F87  plan-2  C1   0.020
 F87  plan-2  C2   0.020
 F87  plan-2  N3   0.020
 F87  plan-2  N4   0.020
 F87  plan-2  N5   0.020
 F87  plan-2  H15  0.020
 F87  plan-3  C3   0.020
 F87  plan-3  C5   0.020
 F87  plan-3  C6   0.020
 F87  plan-3  N3   0.020
 F87  plan-3  O1   0.020
 F87  plan-3  C7   0.020

