# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 17:09:20 2020
#   Inital geometry file: a 108 line input string
#   Ligand name: (7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7,8-dimethyl-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1N(C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(CC#C)C1=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
 EA7  EA7  (7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7,8-dimethyl-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one  ligand  41  26  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_EA7
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
 EA7  C4   C  CH1   0  -0.212  -4.3048  -1.2069   0.4681
 EA7  C14  C  CH2   0  -0.488  -3.6580   2.3127  -0.8122
 EA7  C5   C  CR6   0   0.598   0.2486  -0.6162  -0.0198
 EA7  C6   C  CR16  0  -0.053  -1.0603   1.2183  -0.0642
 EA7  C11  C  CR6   0   0.507   4.4016   0.9980   0.1112
 EA7  C7   C  CR6   0   0.387   2.7524  -0.7284   0.0258
 EA7  C8   C  CR16  0  -0.533   3.7950  -1.6616  -0.0168
 EA7  C9   C  CR6   0   0.490   5.1014  -1.2352   0.0056
 EA7  C10  C  CR6   0   0.044   5.4614   0.1061   0.0691
 EA7  C12  C  CR16  0  -0.514   3.0722   0.6273   0.0917
 EA7  C13  C  CH3   0  -0.700  -5.5191  -2.0906   0.2436
 EA7  N1   N  NT    0  -0.496  -3.0867  -1.7575  -0.1320
 EA7  N2   N  NT    0  -0.571  -3.4812   0.9478  -0.3483
 EA7  C3   C  C     0   0.582  -4.5775   0.2006  -0.0575
 EA7  N3   N  N     0  -0.519  -0.7841  -1.4635  -0.0541
 EA7  C1   C  CR6   0   0.543  -1.9978  -0.9530  -0.1036
 EA7  C2   C  CR6   0   0.182  -2.1907   0.4474  -0.1485
 EA7  N4   N  N     0  -0.487   0.1706   0.7005   0.0058
 EA7  N5   N  NH1   0  -0.777   1.4644  -1.2386   0.0026
 EA7  O1   O  O     0  -0.457  -5.7042   0.6392  -0.1723
 EA7  C15  C  CSP   0   0.262  -3.6644   3.2785   0.2833
 EA7  C16  C  CSP1  0  -0.499  -3.6657   4.0667   1.1895
 EA7  C17  C  CH3   0  -0.541  -2.8865  -3.1929  -0.0758
 EA7  O2   O  OH1   0  -0.622   6.7649   0.4416   0.0853
 EA7  F2   F  F     0  -0.310   6.0861  -2.1415  -0.0361
 EA7  H1   H  HCH1  0   0.286  -4.1582  -1.1036   1.5554
 EA7  H2   H  HCH2  0   0.308  -2.8608   2.5476  -1.5197
 EA7  H3   H  HCH2  0   0.318  -4.5941   2.3756  -1.3655
 EA7  H4   H  HCR6  0   0.279  -1.1173   2.3009  -0.0629
 EA7  H5   H  HCR6  0   0.295   3.5909  -2.7238  -0.0695
 EA7  H6   H  HCR6  0   0.312   2.3066   1.3853   0.1259
 EA7  H7   H  HCH3  0   0.257  -5.4149  -3.0405   0.7635
 EA7  H8   H  HCH3  0   0.264  -6.4021  -1.6019   0.6461
 EA7  H9   H  HCH3  0   0.245  -5.6848  -2.2852  -0.8161
 EA7  H10  H  HNH1  0   0.412   1.3957  -2.2446  -0.0170
 EA7  H11  H  H     0   0.285  -3.6723   4.7649   1.9954
 EA7  H12  H  HCH3  0   0.262  -3.7382  -3.7037  -0.5148
 EA7  H13  H  HCH3  0   0.266  -2.0048  -3.4576  -0.6503
 EA7  H14  H  HCH3  0   0.236  -2.7501  -3.5522   0.9484
 EA7  H15  H  HOH1  0   0.479   6.8719   1.3989   0.1188
 EA7  F1   F  F     0  -0.321   4.7026   2.3079   0.1767

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
 EA7  C16  C15  triple    1.201  0.020  1.201
 EA7  N4   C6   aromatic  1.337  0.020  1.337
 EA7  N4   C5   aromatic  1.319  0.020  1.319
 EA7  C15  C14  single    1.460  0.020  1.460
 EA7  C6   C2   aromatic  1.371  0.020  1.371
 EA7  N5   C5   single    1.366  0.020  1.366
 EA7  N5   C7   single    1.386  0.020  1.386
 EA7  C12  C7   aromatic  1.394  0.020  1.394
 EA7  C12  C11  aromatic  1.380  0.020  1.380
 EA7  C14  N2   single    1.452  0.020  1.452
 EA7  C5   N3   aromatic  1.336  0.020  1.336
 EA7  F1   C11  single    1.346  0.020  1.346
 EA7  C7   C8   aromatic  1.400  0.020  1.400
 EA7  C2   N2   single    1.398  0.020  1.398
 EA7  C2   C1   aromatic  1.414  0.020  1.414
 EA7  C11  C10  aromatic  1.386  0.020  1.386
 EA7  N2   C3   single    1.358  0.020  1.358
 EA7  N3   C1   aromatic  1.318  0.020  1.318
 EA7  C1   N1   single    1.354  0.020  1.354
 EA7  C8   C9   aromatic  1.374  0.020  1.374
 EA7  C10  C9   aromatic  1.390  0.020  1.390
 EA7  C10  O2   single    1.346  0.020  1.346
 EA7  C3   O1   double    1.214  0.020  1.214
 EA7  C3   C4   single    1.527  0.020  1.527
 EA7  C9   F2   single    1.339  0.020  1.339
 EA7  N1   C4   single    1.465  0.020  1.465
 EA7  N1   C17  single    1.450  0.020  1.450
 EA7  C4   C13  single    1.518  0.020  1.518
 EA7  C4   H1   single    0.939  0.020  1.096
 EA7  C14  H2   single    0.939  0.020  1.096
 EA7  C14  H3   single    0.939  0.020  1.096
 EA7  C6   H4   single    0.929  0.020  1.085
 EA7  C8   H5   single    0.929  0.020  1.085
 EA7  C12  H6   single    0.929  0.020  1.085
 EA7  C13  H7   single    0.939  0.020  1.096
 EA7  C13  H8   single    0.939  0.020  1.096
 EA7  C13  H9   single    0.939  0.020  1.096
 EA7  N5   H10  single    0.868  0.020  1.013
 EA7  C16  H11  single    0.913  0.020  1.066
 EA7  C17  H12  single    0.939  0.020  1.096
 EA7  C17  H13  single    0.939  0.020  1.096
 EA7  C17  H14  single    0.939  0.020  1.096
 EA7  O2   H15  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
 EA7  H1   C4   C3   106.08  3.000
 EA7  H1   C4   N1   109.19  3.000
 EA7  C3   C4   N1   110.72  3.000
 EA7  H1   C4   C13  107.87  3.000
 EA7  N1   C4   C13  112.68  3.000
 EA7  C3   C4   C13  110.04  3.000
 EA7  H3   C14  H2   106.62  3.000
 EA7  H3   C14  C15  109.82  3.000
 EA7  H2   C14  C15  110.31  3.000
 EA7  H3   C14  N2   108.73  3.000
 EA7  H2   C14  N2   108.68  3.000
 EA7  C15  C14  N2   112.48  3.000
 EA7  N5   C5   N4   120.47  3.000
 EA7  N5   C5   N3   113.54  3.000
 EA7  N4   C5   N3   125.99  3.000
 EA7  H4   C6   N4   115.79  3.000
 EA7  H4   C6   C2   121.21  3.000
 EA7  N4   C6   C2   122.99  3.000
 EA7  F1   C11  C12  118.52  3.000
 EA7  F1   C11  C10  117.19  3.000
 EA7  C12  C11  C10  124.29  3.000
 EA7  N5   C7   C12  124.88  3.000
 EA7  C12  C7   C8   118.61  3.000
 EA7  N5   C7   C8   116.51  3.000
 EA7  H5   C8   C9   118.97  3.000
 EA7  H5   C8   C7   121.00  3.000
 EA7  C9   C8   C7   120.04  3.000
 EA7  F2   C9   C10  117.65  3.000
 EA7  F2   C9   C8   119.24  3.000
 EA7  C10  C9   C8   123.11  3.000
 EA7  O2   C10  C9   119.46  3.000
 EA7  O2   C10  C11  125.44  3.000
 EA7  C9   C10  C11  115.11  3.000
 EA7  H6   C12  C7   121.49  3.000
 EA7  H6   C12  C11  119.66  3.000
 EA7  C7   C12  C11  118.85  3.000
 EA7  H9   C13  H8   108.47  3.000
 EA7  H9   C13  H7   108.85  3.000
 EA7  H8   C13  H7   107.07  3.000
 EA7  H9   C13  C4   111.67  3.000
 EA7  H8   C13  C4   109.47  3.000
 EA7  H7   C13  C4   111.16  3.000
 EA7  C17  N1   C1   118.44  3.000
 EA7  C17  N1   C4   118.08  3.000
 EA7  C1   N1   C4   115.89  3.000
 EA7  C2   N2   C3   121.16  3.000
 EA7  C3   N2   C14  119.15  3.000
 EA7  C2   N2   C14  119.62  3.000
 EA7  O1   C3   N2   122.00  3.000
 EA7  O1   C3   C4   122.08  3.000
 EA7  N2   C3   C4   115.89  3.000
 EA7  C1   N3   C5   117.85  3.000
 EA7  C2   C1   N3   120.69  3.000
 EA7  N3   C1   N1   120.75  3.000
 EA7  C2   C1   N1   118.55  3.000
 EA7  C1   C2   N2   118.99  3.000
 EA7  C1   C2   C6   116.26  3.000
 EA7  N2   C2   C6   124.65  3.000
 EA7  C6   N4   C5   116.10  3.000
 EA7  H10  N5   C7   115.52  3.000
 EA7  H10  N5   C5   113.18  3.000
 EA7  C7   N5   C5   131.29  3.000
 EA7  C16  C15  C14  180.00  3.000
 EA7  H11  C16  C15  180.00  3.000
 EA7  H14  C17  H13  108.31  3.000
 EA7  H14  C17  H12  108.78  3.000
 EA7  H13  C17  H12  107.96  3.000
 EA7  H14  C17  N1   112.25  3.000
 EA7  H13  C17  N1   109.45  3.000
 EA7  H12  C17  N1   109.98  3.000
 EA7  H15  O2   C10  110.82  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
 EA7  CONST_01  C2   C6   N4   C5      0.00   0.0  0
 EA7  CONST_02  C2   C1   N3   C5      0.00   0.0  0
 EA7  CONST_03  N3   C5   N4   C6      0.00   0.0  0
 EA7  CONST_04  N3   C1   C2   C6      0.00   0.0  0
 EA7  CONST_05  C8   C7   C12  C11     0.00   0.0  0
 EA7  CONST_06  C8   C9   C10  C11     0.00   0.0  0
 EA7  CONST_07  C10  C11  C12  C7      0.00   0.0  0
 EA7  CONST_08  C10  C9   C8   C7      0.00   0.0  0
 EA7  CONST_09  C12  C7   C8   C9      0.00   0.0  0
 EA7  CONST_10  C12  C11  C10  C9      0.00   0.0  0
 EA7  CONST_11  N4   C6   C2   C1      0.00   0.0  0
 EA7  CONST_12  N4   C5   N3   C1      0.00   0.0  0
 EA7  CONST_13  C2   N2   C3   C4      0.00   0.0  0
 EA7  CONST_14  N5   C5   N4   C6    180.00   0.0  0
 EA7  CONST_15  N5   C7   C12  C11   180.00   0.0  0
 EA7  CONST_16  F2   C9   C10  C11   180.00   0.0  0
 EA7  CONST_17  F1   C11  C12  C7    180.00   0.0  0
 EA7  CONST_18  F2   C9   C8   C7    180.00   0.0  0
 EA7  CONST_19  O2   C10  C9   C8    180.00   0.0  0
 EA7  CONST_20  N5   C7   C8   C9    180.00   0.0  0
 EA7  CONST_21  F1   C11  C10  C9    180.00   0.0  0
 EA7  CONST_22  O2   C10  C11  C12   180.00   0.0  0
 EA7  CONST_23  N5   C5   N3   C1    180.00   0.0  0
 EA7  CONST_24  C14  N2   C3   C4    180.00   0.0  0
 EA7  CONST_25  O1   C3   N2   C2    180.00   0.0  0
 EA7  CONST_26  H4   C6   N4   C5    180.00   0.0  0
 EA7  CONST_27  H6   C12  C7   C8    180.00   0.0  0
 EA7  CONST_28  H5   C8   C9   C10   180.00   0.0  0
 EA7  CONST_29  O1   C3   N2   C14     0.00   0.0  0
 EA7  Var_01    C2   C1   N1   C4    -30.48  30.0  1
 EA7  Var_02    C3   N2   C2   C6   -161.51  30.0  1
 EA7  Var_03    C12  C7   N5   C5      3.04  30.0  2
 EA7  Var_04    N4   C5   N5   C7     -1.39  30.0  2
 EA7  Var_05    C15  C14  N2   C3     90.95  30.0  2
 EA7  Var_06    H12  C17  N1   C4     55.44  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
 EA7  chir_01  C4  C3  N1  C13  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
 EA7  plan-1  C11  0.020
 EA7  plan-1  C7   0.020
 EA7  plan-1  C8   0.020
 EA7  plan-1  C9   0.020
 EA7  plan-1  C10  0.020
 EA7  plan-1  C12  0.020
 EA7  plan-1  N5   0.020
 EA7  plan-1  O2   0.020
 EA7  plan-1  F2   0.020
 EA7  plan-1  H5   0.020
 EA7  plan-1  H6   0.020
 EA7  plan-1  F1   0.020
 EA7  plan-2  C5   0.020
 EA7  plan-2  C6   0.020
 EA7  plan-2  N1   0.020
 EA7  plan-2  N2   0.020
 EA7  plan-2  N3   0.020
 EA7  plan-2  C1   0.020
 EA7  plan-2  C2   0.020
 EA7  plan-2  N4   0.020
 EA7  plan-2  N5   0.020
 EA7  plan-2  H4   0.020
 EA7  plan-3  C4   0.020
 EA7  plan-3  C14  0.020
 EA7  plan-3  N2   0.020
 EA7  plan-3  C3   0.020
 EA7  plan-3  C2   0.020
 EA7  plan-3  O1   0.020

