# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 13:14:30 2020
#   Inital geometry file: a 139 line input string
#   Ligand name: ~{N}-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-2-(4-propan-2-yl-1,2,3-triazol-1-yl)ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2ncnc(Oc3ccc(NC(=O)Cn4cc(nn4)C(C)C)cc3)c2cc1OC
#
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
 F8B  F8B  ~{N}-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-2-(4-propan-2-yl-1,2,3-triazol-1-yl)ethanamide  ligand  57  33  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_F8B
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
 F8B  C1   C  CH1   0  -0.322    9.1849  -1.0956   1.0770
 F8B  C2   C  CH3   0  -0.634   10.5694  -0.6386   0.6137
 F8B  C3   C  CR5   0   0.198    8.1265  -0.1714   0.5661
 F8B  C7   C  CR6   0   0.400    1.6859   0.7232  -1.1438
 F8B  C8   C  CR16  0  -0.304    1.2225   0.0245  -0.0283
 F8B  C9   C  CR16  0  -0.278   -0.1335  -0.2330   0.1103
 F8B  C10  C  CR6   0   0.362   -1.0275   0.1996  -0.8505
 F8B  C11  C  CR16  0  -0.279   -0.5847   0.8996  -1.9580
 F8B  C12  C  CR16  0  -0.327    0.7675   1.1548  -2.1021
 F8B  C13  C  CR6   0   0.520   -3.1652   0.6272   0.0164
 F8B  C14  C  CR66  0  -0.035   -4.5088   0.2013   0.1367
 F8B  C15  C  CR16  0  -0.435   -5.0421  -0.9503  -0.4836
 F8B  C16  C  CR6   0   0.344   -6.3569  -1.2769  -0.2958
 F8B  C19  C  CR66  0   0.266   -5.3181   1.0174   0.9460
 F8B  C20  C  CR16  0   0.053   -3.5709   2.3960   1.3499
 F8B  C21  C  CH3   0  -0.412   -9.3386  -0.1162   1.4476
 F8B  C22  C  CH3   0  -0.411   -6.2186  -3.2089  -1.6432
 F8B  O    O  O     0  -0.429    4.1237  -0.0218   0.3268
 F8B  C6   C  C     0   0.558    4.1251   0.6555  -0.6787
 F8B  N    N  NR5   0  -0.249    6.5506   0.8283  -0.4919
 F8B  C4   C  CR15  0  -0.051    7.2176  -0.3389  -0.4467
 F8B  N1   N  N     0  -0.092    6.9908   1.6603   0.4354
 F8B  N2   N  N     0  -0.312    7.9429   1.0723   1.0698
 F8B  C    C  CH3   0  -0.643    8.9130  -2.5376   0.6645
 F8B  N3   N  NH1   0  -0.735    3.0311   1.0310  -1.3779
 F8B  O1   O  O2    0  -0.509   -2.3658  -0.1255  -0.7454
 F8B  N5   N  N     0  -0.445   -2.7016   1.6917   0.6026
 F8B  N4   N  N     0  -0.443   -4.8276   2.1277   1.5532
 F8B  C18  C  CR16  0  -0.451   -6.6724   0.6695   1.1315
 F8B  C17  C  CR6   0   0.353   -7.1893  -0.4489   0.5295
 F8B  O2   O  O2    0  -0.451   -8.4499  -0.8669   0.6388
 F8B  O3   O  O2    0  -0.460   -6.9769  -2.3382  -0.8246
 F8B  H1   H  HCH1  0   0.268    9.1617  -1.0390   2.1694
 F8B  H2   H  HCH3  0   0.232   10.7690   0.3902   0.9136
 F8B  H3   H  HCH3  0   0.225   11.3474  -1.2703   1.0448
 F8B  H4   H  HCH3  0   0.213   10.6537  -0.6948  -0.4733
 F8B  H5   H  HCR6  0   0.287    1.8979  -0.3230   0.7351
 F8B  H6   H  HCR6  0   0.263   -0.4838  -0.7813   0.9755
 F8B  H7   H  HCR6  0   0.261   -1.2829   1.2371  -2.7128
 F8B  H8   H  HCR6  0   0.246    1.1111   1.6962  -2.9753
 F8B  H9   H  HCR6  0   0.279   -4.4016  -1.5630  -1.1018
 F8B  H10  H  HCR6  0   0.238   -3.1664   3.2809   1.8285
 F8B  H11  H  HCH3  0   0.257  -10.2955  -0.6295   1.4099
 F8B  H12  H  HCH3  0   0.226   -8.9981  -0.0728   2.4847
 F8B  H13  H  HCH3  0   0.224   -9.4646   0.9015   1.0707
 F8B  H14  H  HCH3  0   0.255   -6.8948  -3.9958  -1.9666
 F8B  H15  H  HCH3  0   0.221   -5.8242  -2.6943  -2.5232
 F8B  H16  H  HCH3  0   0.222   -5.3881  -3.6576  -1.0926
 F8B  H17  H  HCH2  0   0.285    5.5486   0.7553  -2.3000
 F8B  H18  H  HCH2  0   0.298    5.3876   2.2588  -1.4027
 F8B  H19  H  HCR5  0   0.271    7.0064  -1.1565  -1.1146
 F8B  H20  H  HCH3  0   0.206    8.9387  -2.6526  -0.4212
 F8B  H21  H  HCH3  0   0.230    9.6705  -3.2024   1.0798
 F8B  H22  H  HCH3  0   0.228    7.9391  -2.8807   1.0158
 F8B  H23  H  HNH1  0   0.384    3.1977   1.5877  -2.2041
 F8B  H24  H  HCR6  0   0.269   -7.2765   1.3093   1.7600
 F8B  C5   C  CH2   0  -0.436    5.4193   1.1737  -1.3007

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
 F8B  C    C1   single    1.524  0.020  1.524
 F8B  C1   C3   single    1.495  0.020  1.495
 F8B  C1   C2   single    1.530  0.020  1.530
 F8B  C3   N2   aromatic  1.354  0.020  1.354
 F8B  C3   C4   aromatic  1.371  0.020  1.371
 F8B  N2   N1   aromatic  1.286  0.020  1.286
 F8B  C4   N    aromatic  1.345  0.020  1.345
 F8B  N1   N    aromatic  1.321  0.020  1.321
 F8B  N    C5   single    1.433  0.020  1.433
 F8B  C5   C6   single    1.526  0.020  1.526
 F8B  C6   N3   single    1.352  0.020  1.352
 F8B  C6   O    double    1.212  0.020  1.212
 F8B  N3   C7   single    1.400  0.020  1.400
 F8B  C12  C7   aromatic  1.396  0.020  1.396
 F8B  C12  C11  aromatic  1.384  0.020  1.384
 F8B  C7   C8   aromatic  1.395  0.020  1.395
 F8B  C11  C10  aromatic  1.383  0.020  1.383
 F8B  C8   C9   aromatic  1.387  0.020  1.387
 F8B  C10  C9   aromatic  1.382  0.020  1.382
 F8B  C10  O1   single    1.381  0.020  1.381
 F8B  N5   C20  aromatic  1.345  0.020  1.345
 F8B  N5   C13  aromatic  1.301  0.020  1.301
 F8B  C20  N4   aromatic  1.301  0.020  1.301
 F8B  O1   C13  single    1.336  0.020  1.336
 F8B  C13  C14  aromatic  1.415  0.020  1.415
 F8B  N4   C19  aromatic  1.357  0.020  1.357
 F8B  C14  C19  aromatic  1.406  0.020  1.406
 F8B  C14  C15  aromatic  1.413  0.020  1.413
 F8B  C19  C18  aromatic  1.410  0.020  1.410
 F8B  C15  C16  aromatic  1.368  0.020  1.368
 F8B  C18  C17  aromatic  1.371  0.020  1.371
 F8B  C16  C17  aromatic  1.435  0.020  1.435
 F8B  C16  O3   single    1.338  0.020  1.338
 F8B  C17  O2   single    1.333  0.020  1.333
 F8B  O3   C22  single    1.415  0.020  1.415
 F8B  O2   C21  single    1.417  0.020  1.417
 F8B  C1   H1   single    0.970  0.020  1.090
 F8B  C2   H2   single    0.970  0.020  1.090
 F8B  C2   H3   single    0.970  0.020  1.090
 F8B  C2   H4   single    0.970  0.020  1.090
 F8B  C8   H5   single    0.930  0.020  1.080
 F8B  C9   H6   single    0.930  0.020  1.080
 F8B  C11  H7   single    0.930  0.020  1.080
 F8B  C12  H8   single    0.930  0.020  1.080
 F8B  C15  H9   single    0.930  0.020  1.080
 F8B  C20  H10  single    0.930  0.020  1.080
 F8B  C21  H11  single    0.970  0.020  1.090
 F8B  C21  H12  single    0.970  0.020  1.090
 F8B  C21  H13  single    0.970  0.020  1.090
 F8B  C22  H14  single    0.970  0.020  1.090
 F8B  C22  H15  single    0.970  0.020  1.090
 F8B  C22  H16  single    0.970  0.020  1.090
 F8B  C5   H17  single    0.970  0.020  1.090
 F8B  C5   H18  single    0.970  0.020  1.090
 F8B  C4   H19  single    0.930  0.020  1.080
 F8B  C    H20  single    0.970  0.020  1.090
 F8B  C    H21  single    0.970  0.020  1.090
 F8B  C    H22  single    0.970  0.020  1.090
 F8B  N3   H23  single    0.860  0.020  1.020
 F8B  C18  H24  single    0.930  0.020  1.080

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
 F8B  H1   C1   C    108.39  3.000
 F8B  H1   C1   C3   107.11  3.000
 F8B  C    C1   C3   111.47  3.000
 F8B  H1   C1   C2   107.82  3.000
 F8B  C3   C1   C2   110.64  3.000
 F8B  C    C1   C2   111.23  3.000
 F8B  H4   C2   H3   107.98  3.000
 F8B  H4   C2   H2   107.96  3.000
 F8B  H3   C2   H2   107.89  3.000
 F8B  H4   C2   C1   110.86  3.000
 F8B  H3   C2   C1   110.65  3.000
 F8B  H2   C2   C1   111.37  3.000
 F8B  N2   C3   C4   107.28  3.000
 F8B  C4   C3   C1   130.25  3.000
 F8B  N2   C3   C1   122.45  3.000
 F8B  N3   C7   C12  116.72  3.000
 F8B  C12  C7   C8   119.02  3.000
 F8B  N3   C7   C8   124.26  3.000
 F8B  H5   C8   C9   118.84  3.000
 F8B  H5   C8   C7   121.33  3.000
 F8B  C9   C8   C7   119.83  3.000
 F8B  H6   C9   C10  120.32  3.000
 F8B  H6   C9   C8   119.35  3.000
 F8B  C10  C9   C8   120.32  3.000
 F8B  O1   C10  C11  119.36  3.000
 F8B  O1   C10  C9   120.02  3.000
 F8B  C11  C10  C9   120.53  3.000
 F8B  H7   C11  C12  120.03  3.000
 F8B  H7   C11  C10  120.65  3.000
 F8B  C12  C11  C10  119.32  3.000
 F8B  H8   C12  C11  119.09  3.000
 F8B  H8   C12  C7   119.94  3.000
 F8B  C11  C12  C7   120.97  3.000
 F8B  N5   C13  O1   120.31  3.000
 F8B  O1   C13  C14  116.55  3.000
 F8B  N5   C13  C14  123.13  3.000
 F8B  C19  C14  C15  120.58  3.000
 F8B  C15  C14  C13  124.52  3.000
 F8B  C19  C14  C13  114.90  3.000
 F8B  H9   C15  C16  120.86  3.000
 F8B  H9   C15  C14  119.32  3.000
 F8B  C16  C15  C14  119.82  3.000
 F8B  O3   C16  C17  114.59  3.000
 F8B  O3   C16  C15  125.49  3.000
 F8B  C17  C16  C15  119.92  3.000
 F8B  C18  C19  N4   119.34  3.000
 F8B  C18  C19  C14  119.03  3.000
 F8B  N4   C19  C14  121.63  3.000
 F8B  H10  C20  N4   117.36  3.000
 F8B  H10  C20  N5   115.56  3.000
 F8B  N4   C20  N5   127.08  3.000
 F8B  H13  C21  H12  109.05  3.000
 F8B  H13  C21  H11  109.05  3.000
 F8B  H12  C21  H11  109.04  3.000
 F8B  H13  C21  O2   111.65  3.000
 F8B  H12  C21  O2   111.56  3.000
 F8B  H11  C21  O2   106.40  3.000
 F8B  H16  C22  H15  108.95  3.000
 F8B  H16  C22  H14  109.00  3.000
 F8B  H15  C22  H14  109.01  3.000
 F8B  H16  C22  O3   111.62  3.000
 F8B  H15  C22  O3   111.68  3.000
 F8B  H14  C22  O3   106.51  3.000
 F8B  N3   C6   C5   112.40  3.000
 F8B  N3   C6   O    125.68  3.000
 F8B  C5   C6   O    121.91  3.000
 F8B  N1   N    C4   110.95  3.000
 F8B  N1   N    C5   120.49  3.000
 F8B  C4   N    C5   128.29  3.000
 F8B  H19  C4   N    122.74  3.000
 F8B  H19  C4   C3   132.93  3.000
 F8B  N    C4   C3   104.33  3.000
 F8B  N2   N1   N    107.75  3.000
 F8B  N1   N2   C3   109.67  3.000
 F8B  H22  C    H21  107.81  3.000
 F8B  H22  C    H20  107.95  3.000
 F8B  H21  C    H20  107.35  3.000
 F8B  H22  C    C1   111.70  3.000
 F8B  H21  C    C1   110.48  3.000
 F8B  H20  C    C1   111.38  3.000
 F8B  H23  N3   C6   116.28  3.000
 F8B  H23  N3   C7   114.61  3.000
 F8B  C6   N3   C7   129.07  3.000
 F8B  C13  O1   C10  119.37  3.000
 F8B  C20  N5   C13  116.65  3.000
 F8B  C20  N4   C19  116.61  3.000
 F8B  H24  C18  C17  121.81  3.000
 F8B  H24  C18  C19  117.83  3.000
 F8B  C17  C18  C19  120.36  3.000
 F8B  O2   C17  C18  125.20  3.000
 F8B  O2   C17  C16  114.51  3.000
 F8B  C18  C17  C16  120.29  3.000
 F8B  C17  O2   C21  118.29  3.000
 F8B  C22  O3   C16  117.92  3.000
 F8B  H18  C5   H17  107.42  3.000
 F8B  H18  C5   N    108.40  3.000
 F8B  H17  C5   N    109.33  3.000
 F8B  H18  C5   C6   110.57  3.000
 F8B  H17  C5   C6   110.09  3.000
 F8B  N    C5   C6   110.95  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
 F8B  CONST_01  N    N1   N2   C3      0.00   0.0  0
 F8B  CONST_02  N1   N    C4   C3      0.00   0.0  0
 F8B  CONST_03  C10  C11  C12  C7      0.00   0.0  0
 F8B  CONST_04  C10  C9   C8   C7      0.00   0.0  0
 F8B  CONST_05  C11  C12  C7   C8      0.00   0.0  0
 F8B  CONST_06  C11  C10  C9   C8      0.00   0.0  0
 F8B  CONST_07  C12  C7   C8   C9      0.00   0.0  0
 F8B  CONST_08  C12  C11  C10  C9      0.00   0.0  0
 F8B  CONST_09  N4   C20  N5   C13     0.00   0.0  0
 F8B  CONST_10  N4   C19  C14  C13     0.00   0.0  0
 F8B  CONST_11  C18  C19  C14  C13   180.00   0.0  0
 F8B  CONST_12  C16  C15  C14  C13   180.00   0.0  0
 F8B  CONST_13  C20  N5   C13  C14     0.00   0.0  0
 F8B  CONST_14  C20  N4   C19  C14     0.00   0.0  0
 F8B  CONST_15  C17  C18  C19  C14     0.00   0.0  0
 F8B  CONST_16  C17  C16  C15  C14     0.00   0.0  0
 F8B  CONST_17  N5   C13  C14  C15   180.00   0.0  0
 F8B  CONST_18  N4   C19  C14  C15   180.00   0.0  0
 F8B  CONST_19  C18  C19  C14  C15     0.00   0.0  0
 F8B  CONST_20  C18  C17  C16  C15     0.00   0.0  0
 F8B  CONST_21  C19  C14  C15  C16     0.00   0.0  0
 F8B  CONST_22  C19  C18  C17  C16     0.00   0.0  0
 F8B  CONST_23  N5   C20  N4   C19     0.00   0.0  0
 F8B  CONST_24  N5   C13  C14  C19     0.00   0.0  0
 F8B  CONST_25  C18  C19  N4   C20   180.00   0.0  0
 F8B  CONST_26  N2   C3   C4   N       0.00   0.0  0
 F8B  CONST_27  N1   N2   C3   C4      0.00   0.0  0
 F8B  CONST_28  N2   N1   N    C4      0.00   0.0  0
 F8B  CONST_29  C17  C18  C19  N4    180.00   0.0  0
 F8B  CONST_30  N1   N2   C3   C1    180.00   0.0  0
 F8B  CONST_31  N    C4   C3   C1    180.00   0.0  0
 F8B  CONST_32  C5   N    C4   C3    180.00   0.0  0
 F8B  CONST_33  O1   C10  C9   C8    180.00   0.0  0
 F8B  CONST_34  N3   C7   C8   C9    180.00   0.0  0
 F8B  CONST_35  N3   C7   C12  C11   180.00   0.0  0
 F8B  CONST_36  O1   C10  C11  C12   180.00   0.0  0
 F8B  CONST_37  O3   C16  C15  C14   180.00   0.0  0
 F8B  CONST_38  O1   C13  C14  C15     0.00   0.0  0
 F8B  CONST_39  O2   C17  C16  C15   180.00   0.0  0
 F8B  CONST_40  O1   C13  C14  C19   180.00   0.0  0
 F8B  CONST_41  O2   C17  C18  C19   180.00   0.0  0
 F8B  CONST_42  O1   C13  N5   C20   180.00   0.0  0
 F8B  CONST_43  N2   N1   N    C5    180.00   0.0  0
 F8B  CONST_44  O3   C16  C17  C18   180.00   0.0  0
 F8B  CONST_45  H7   C11  C12  C7    180.00   0.0  0
 F8B  CONST_46  H6   C9   C8   C7    180.00   0.0  0
 F8B  CONST_47  H8   C12  C7   C8    180.00   0.0  0
 F8B  CONST_48  H5   C8   C9   C10   180.00   0.0  0
 F8B  CONST_49  H10  C20  N5   C13   180.00   0.0  0
 F8B  CONST_50  H9   C15  C14  C13     0.00   0.0  0
 F8B  CONST_51  H24  C18  C19  C14   180.00   0.0  0
 F8B  CONST_52  H19  C4   N    N1    180.00   0.0  0
 F8B  CONST_53  C6   N3   C7   C8      0.00   0.0  0
 F8B  CONST_54  C6   N3   C7   C12   180.00   0.0  0
 F8B  CONST_55  H23  N3   C7   C8    180.00   0.0  0
 F8B  CONST_56  C5   C6   N3   C7    180.00   0.0  0
 F8B  CONST_57  O    C6   N3   C7      0.00   0.0  0
 F8B  Var_01    N5   C13  O1   C10     3.22  30.0  2
 F8B  Var_02    N2   C3   C1   C2    -73.21  30.0  2
 F8B  Var_03    C18  C17  O2   C21    -0.64  30.0  1
 F8B  Var_04    C17  C16  O3   C22  -179.54  30.0  1
 F8B  Var_05    C4   N    C5   C6     81.42  30.0  2
 F8B  Var_06    N    C5   C6   O      -4.00  30.0  1
 F8B  Var_07    H20  C    C1   C3     63.16  30.0  3
 F8B  Var_08    H2   C2   C1   C3     55.93  30.0  3
 F8B  Var_09    H14  C22  O3   C16   179.87  30.0  3
 F8B  Var_10    H11  C21  O2   C17  -179.28  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
 F8B  plan-1  C1   0.020
 F8B  plan-1  C3   0.020
 F8B  plan-1  N    0.020
 F8B  plan-1  C4   0.020
 F8B  plan-1  N1   0.020
 F8B  plan-1  N2   0.020
 F8B  plan-1  H19  0.020
 F8B  plan-1  C5   0.020
 F8B  plan-2  C7   0.020
 F8B  plan-2  C8   0.020
 F8B  plan-2  C9   0.020
 F8B  plan-2  C10  0.020
 F8B  plan-2  C11  0.020
 F8B  plan-2  C12  0.020
 F8B  plan-2  N3   0.020
 F8B  plan-2  O1   0.020
 F8B  plan-2  H5   0.020
 F8B  plan-2  H6   0.020
 F8B  plan-2  H7   0.020
 F8B  plan-2  H8   0.020
 F8B  plan-3  C13  0.020
 F8B  plan-3  C14  0.020
 F8B  plan-3  C15  0.020
 F8B  plan-3  C16  0.020
 F8B  plan-3  C19  0.020
 F8B  plan-3  C20  0.020
 F8B  plan-3  O1   0.020
 F8B  plan-3  N5   0.020
 F8B  plan-3  N4   0.020
 F8B  plan-3  C18  0.020
 F8B  plan-3  C17  0.020
 F8B  plan-3  O2   0.020
 F8B  plan-3  O3   0.020
 F8B  plan-3  H9   0.020
 F8B  plan-3  H10  0.020
 F8B  plan-3  H24  0.020
 F8B  plan-4  C7   0.020
 F8B  plan-4  O    0.020
 F8B  plan-4  C6   0.020
 F8B  plan-4  N3   0.020
 F8B  plan-4  H23  0.020
 F8B  plan-4  C5   0.020

