# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 14:31:45 2020
#   Inital geometry file: a 172 line input string
#   Ligand name: (5R)-4-(4-{4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(pyrrolidin-1-yl)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-5-methyl-5,8-dihydropyrido[2,3-d]pyrimidin-7(6H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1CC(=O)Nc2ncnc(N3CCC(CC3)c4nc(cn4CCN5CCCC5)c6ccc(F)c(c6)C(F)(F)F)c12
#
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
 EX4  EX4  (5R)-4-(4-{4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(pyrrolidin-1-yl)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-5-methyl-5,8-dihydropyrido[2,3-d]pyrimidin-7(6H)-one  ligand  74  41  .  2022-07-24  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_EX4
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
 EX4  C7   C  CR15  0  -0.114  -3.1417  -1.6563  -0.6030
 EX4  C6   C  CR5   0   0.133  -2.9054  -0.3582  -0.2353
 EX4  C1   C  CH2   0  -0.344   2.7379  -0.7750  -1.1175
 EX4  N1   N  N     0  -0.477  -1.5600  -0.1605  -0.1086
 EX4  C5   C  CR5   0   0.537  -0.9879  -1.3039  -0.3897
 EX4  C4   C  CH1   0  -0.404   0.4850  -1.5413  -0.3483
 EX4  C3   C  CH2   0  -0.419   1.0201  -1.4236   1.0822
 EX4  C2   C  CH2   0  -0.301   2.5321  -1.5924   1.1389
 EX4  C28  C  CR6   0   0.509   5.8476   3.8288  -0.2911
 EX4  N6   N  NR16  0  -0.697   6.5704   2.8172   0.2768
 EX4  C23  C  CR66  0   0.482   6.0447   1.5936   0.6529
 EX4  N5   N  N     0  -0.456   6.7329   0.9448   1.5893
 EX4  C22  C  CR16  0   0.061   6.1669  -0.1682   2.0150
 EX4  N4   N  N     0  -0.470   5.0290  -0.6846   1.6066
 EX4  C27  C  C     0  -0.572   4.4094   3.4792  -0.5587
 EX4  C25  C  CR16  0  -0.378   4.2380   2.0187  -0.9737
 EX4  C26  C  CH3   0  -0.651   4.8592   1.7929  -2.3576
 EX4  C24  C  CR66  0  -0.028   4.8648   1.1391   0.0788
 EX4  C21  C  CR6   0   0.482   4.3594  -0.0613   0.6237
 EX4  N    N  NT    0  -0.492   3.1674  -0.6203   0.2628
 EX4  C    C  CH2   0  -0.401   1.2392  -0.5639  -1.2525
 EX4  N2   N  NR5   0  -0.465  -1.9144  -2.2451  -0.7046
 EX4  C8   C  CH2   0  -0.344  -1.6903  -3.6434  -1.0186
 EX4  C9   C  CH2   0  -0.270  -1.4334  -4.4700   0.2374
 EX4  N3   N  NT    0  -0.431  -1.2555  -5.8638  -0.0812
 EX4  C13  C  CH2   0  -0.276  -0.7033  -6.6365   1.0209
 EX4  C12  C  CH2   0  -0.470  -0.9163  -8.0948   0.6042
 EX4  C11  C  CH2   0  -0.460  -2.0475  -8.0341  -0.4437
 EX4  C10  C  CH2   0  -0.285  -2.4732  -6.5680  -0.4498
 EX4  C14  C  CR6   0   0.053  -3.8663   0.7142   0.0055
 EX4  C19  C  CR16  0  -0.322  -5.2397   0.5094  -0.1296
 EX4  C18  C  CR16  0  -0.386  -6.1432   1.5309   0.1052
 EX4  C17  C  CR6   0   0.549  -5.6688   2.7708   0.4770
 EX4  F    F  F     0  -0.299  -6.5442   3.7582   0.7048
 EX4  C16  C  CR6   0  -0.367  -4.3108   3.0167   0.6195
 EX4  C15  C  CR16  0  -0.342  -3.4189   1.9800   0.3814
 EX4  C20  C  CT    0   1.062  -3.8352   4.3783   1.0221
 EX4  F1   F  F     0  -0.311  -4.3182   4.7433   2.2172
 EX4  F2   F  F     0  -0.298  -2.5045   4.4428   1.1060
 EX4  F3   F  F     0  -0.311  -4.2161   5.3182   0.1468
 EX4  H1   H  HCR5  0   0.293  -4.0484  -2.2020  -0.8066
 EX4  H2   H  HCH2  0   0.273   3.2724  -0.0999  -1.7735
 EX4  H3   H  HCH2  0   0.246   2.9946  -1.7893  -1.4539
 EX4  H4   H  HCH1  0   0.261   0.6953  -2.5548  -0.7073
 EX4  H5   H  HCH2  0   0.238   0.7507  -0.4446   1.4869
 EX4  H6   H  HCH2  0   0.248   0.5575  -2.1757   1.7258
 EX4  H7   H  HCH2  0   0.265   2.8755  -1.4455   2.1590
 EX4  H8   H  HCH2  0   0.224   2.8106  -2.6139   0.8479
 EX4  H9   H  HNR6  0   0.407   7.4969   3.0337   0.6212
 EX4  H10  H  HCR6  0   0.256   6.6958  -0.7151   2.7886
 EX4  H11  H  H     0   0.297   3.8489   3.6780   0.3614
 EX4  H12  H  H     0   0.283   4.0185   4.1507  -1.3228
 EX4  H13  H  HCR6  0   0.284   3.1644   1.8307  -1.0245
 EX4  H14  H  HCH3  0   0.236   5.9189   2.0531  -2.3713
 EX4  H15  H  HCH3  0   0.245   4.7889   0.7542  -2.6783
 EX4  H16  H  HCH3  0   0.245   4.3557   2.4061  -3.1058
 EX4  H17  H  HCH2  0   0.237   0.9837   0.4627  -0.9769
 EX4  H18  H  HCH2  0   0.250   0.9479  -0.7090  -2.2948
 EX4  H19  H  HCH2  0   0.279  -2.5737  -3.9992  -1.5468
 EX4  H20  H  HCH2  0   0.272  -0.8498  -3.7357  -1.7061
 EX4  H21  H  HCH2  0   0.240  -0.5175  -4.1093   0.7148
 EX4  H22  H  HCH2  0   0.209  -2.2521  -4.3085   0.9595
 EX4  H24  H  HCH2  0   0.234   0.3467  -6.3830   1.1817
 EX4  H25  H  HCH2  0   0.196  -1.2362  -6.4265   1.9628
 EX4  H26  H  HCH2  0   0.237  -0.0086  -8.5158   0.1720
 EX4  H27  H  HCH2  0   0.235  -1.1791  -8.7123   1.4625
 EX4  H28  H  HCH2  0   0.234  -1.6772  -8.3251  -1.4271
 EX4  H29  H  HCH2  0   0.235  -2.8818  -8.6925  -0.2044
 EX4  H30  H  HCH2  0   0.194  -3.2736  -6.3972   0.2904
 EX4  H31  H  HCH2  0   0.237  -2.8514  -6.2450  -1.4214
 EX4  H32  H  HCR6  0   0.264  -5.6220  -0.4591  -0.4246
 EX4  H33  H  HCR6  0   0.292  -7.2073   1.3670   0.0003
 EX4  H34  H  HCR6  0   0.274  -2.3551   2.1416   0.4865
 EX4  O    O  O     0  -0.447   6.3430   4.9151  -0.5108

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
 EX4  C22  N5   aromatic  1.319  0.020  1.319
 EX4  C22  N4   aromatic  1.315  0.020  1.315
 EX4  N5   C23  aromatic  1.331  0.020  1.331
 EX4  N4   C21  aromatic  1.343  0.020  1.343
 EX4  C23  N6   single    1.384  0.020  1.384
 EX4  C23  C24  aromatic  1.389  0.020  1.389
 EX4  C26  C25  single    1.534  0.020  1.534
 EX4  F3   C20  single    1.340  0.020  1.340
 EX4  C21  C24  aromatic  1.412  0.020  1.412
 EX4  C21  N    single    1.365  0.020  1.365
 EX4  C1   C    single    1.519  0.020  1.519
 EX4  C1   N    single    1.454  0.020  1.454
 EX4  N6   C28  single    1.367  0.020  1.367
 EX4  C24  C25  single    1.508  0.020  1.508
 EX4  C    C4   single    1.530  0.020  1.530
 EX4  N    C2   single    1.455  0.020  1.455
 EX4  F1   C20  single    1.340  0.020  1.340
 EX4  C25  C27  single    1.528  0.020  1.528
 EX4  C20  C16  single    1.497  0.020  1.497
 EX4  C20  F2   single    1.335  0.020  1.335
 EX4  C28  O    double    1.214  0.020  1.214
 EX4  C28  C27  single    1.504  0.020  1.504
 EX4  C15  C16  aromatic  1.388  0.020  1.388
 EX4  C15  C14  aromatic  1.394  0.020  1.394
 EX4  C16  C17  aromatic  1.387  0.020  1.387
 EX4  C4   C5   single    1.492  0.020  1.492
 EX4  C4   C3   single    1.532  0.020  1.532
 EX4  C5   N1   aromatic  1.309  0.020  1.309
 EX4  C5   N2   aromatic  1.358  0.020  1.358
 EX4  C2   C3   single    1.522  0.020  1.522
 EX4  N1   C6   aromatic  1.366  0.020  1.366
 EX4  N2   C7   aromatic  1.365  0.020  1.365
 EX4  N2   C8   single    1.451  0.020  1.451
 EX4  C6   C7   aromatic  1.370  0.020  1.370
 EX4  C6   C14  single    1.460  0.020  1.460
 EX4  C14  C19  aromatic  1.395  0.020  1.395
 EX4  C8   C9   single    1.525  0.020  1.525
 EX4  C17  F    single    1.339  0.020  1.339
 EX4  C17  C18  aromatic  1.379  0.020  1.379
 EX4  C19  C18  aromatic  1.384  0.020  1.384
 EX4  C9   N3   single    1.441  0.020  1.441
 EX4  N3   C13  single    1.455  0.020  1.455
 EX4  N3   C10  single    1.454  0.020  1.454
 EX4  C13  C12  single    1.532  0.020  1.532
 EX4  C10  C11  single    1.527  0.020  1.527
 EX4  C12  C11  single    1.543  0.020  1.543
 EX4  C7   H1   single    0.930  0.020  1.080
 EX4  C1   H2   single    0.970  0.020  1.090
 EX4  C1   H3   single    0.970  0.020  1.090
 EX4  C4   H4   single    0.970  0.020  1.090
 EX4  C3   H5   single    0.970  0.020  1.090
 EX4  C3   H6   single    0.970  0.020  1.090
 EX4  C2   H7   single    0.970  0.020  1.090
 EX4  C2   H8   single    0.970  0.020  1.090
 EX4  N6   H9   single    0.860  0.020  1.020
 EX4  C22  H10  single    0.930  0.020  1.080
 EX4  C27  H11  single    0.970  0.020  1.090
 EX4  C27  H12  single    0.970  0.020  1.090
 EX4  C25  H13  single    0.970  0.020  1.090
 EX4  C26  H14  single    0.970  0.020  1.090
 EX4  C26  H15  single    0.970  0.020  1.090
 EX4  C26  H16  single    0.970  0.020  1.090
 EX4  C    H17  single    0.970  0.020  1.090
 EX4  C    H18  single    0.970  0.020  1.090
 EX4  C8   H19  single    0.970  0.020  1.090
 EX4  C8   H20  single    0.970  0.020  1.090
 EX4  C9   H21  single    0.970  0.020  1.090
 EX4  C9   H22  single    0.970  0.020  1.090
 EX4  C13  H24  single    0.970  0.020  1.090
 EX4  C13  H25  single    0.970  0.020  1.090
 EX4  C12  H26  single    0.970  0.020  1.090
 EX4  C12  H27  single    0.970  0.020  1.090
 EX4  C11  H28  single    0.970  0.020  1.090
 EX4  C11  H29  single    0.970  0.020  1.090
 EX4  C10  H30  single    0.970  0.020  1.090
 EX4  C10  H31  single    0.970  0.020  1.090
 EX4  C19  H32  single    0.930  0.020  1.080
 EX4  C18  H33  single    0.930  0.020  1.080
 EX4  C15  H34  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
 EX4  H1   C7   N2   121.60  3.000
 EX4  H1   C7   C6   132.52  3.000
 EX4  N2   C7   C6   105.88  3.000
 EX4  C14  C6   N1   121.78  3.000
 EX4  C14  C6   C7   128.82  3.000
 EX4  N1   C6   C7   109.39  3.000
 EX4  H3   C1   H2   105.95  3.000
 EX4  H3   C1   C    109.35  3.000
 EX4  H2   C1   C    110.27  3.000
 EX4  H3   C1   N    108.65  3.000
 EX4  H2   C1   N    111.29  3.000
 EX4  C    C1   N    111.16  3.000
 EX4  C5   N1   C6   106.51  3.000
 EX4  N2   C5   C4   124.72  3.000
 EX4  N2   C5   N1   110.92  3.000
 EX4  C4   C5   N1   124.35  3.000
 EX4  H4   C4   C    107.61  3.000
 EX4  H4   C4   C3   108.06  3.000
 EX4  C    C4   C3   109.30  3.000
 EX4  H4   C4   C5   109.12  3.000
 EX4  C3   C4   C5   111.00  3.000
 EX4  C    C4   C5   111.62  3.000
 EX4  H6   C3   H5   107.10  3.000
 EX4  H6   C3   C2   108.80  3.000
 EX4  H5   C3   C2   109.29  3.000
 EX4  H6   C3   C4   110.44  3.000
 EX4  H5   C3   C4   109.17  3.000
 EX4  C2   C3   C4   111.91  3.000
 EX4  H8   C2   H7   107.12  3.000
 EX4  H8   C2   N    110.56  3.000
 EX4  H7   C2   N    109.70  3.000
 EX4  H8   C2   C3   110.19  3.000
 EX4  H7   C2   C3   109.51  3.000
 EX4  N    C2   C3   109.71  3.000
 EX4  C27  C28  N6   114.05  3.000
 EX4  C27  C28  O    124.47  3.000
 EX4  N6   C28  O    121.44  3.000
 EX4  H9   N6   C23  116.40  3.000
 EX4  H9   N6   C28  117.85  3.000
 EX4  C23  N6   C28  124.50  3.000
 EX4  C24  C23  N5   124.79  3.000
 EX4  C24  C23  N6   119.99  3.000
 EX4  N5   C23  N6   115.20  3.000
 EX4  C22  N5   C23  114.62  3.000
 EX4  H10  C22  N4   116.45  3.000
 EX4  H10  C22  N5   116.50  3.000
 EX4  N4   C22  N5   127.05  3.000
 EX4  C21  N4   C22  118.47  3.000
 EX4  H12  C27  H11  107.07  3.000
 EX4  H12  C27  C25  111.00  3.000
 EX4  H11  C27  C25  110.13  3.000
 EX4  H12  C27  C28  108.94  3.000
 EX4  H11  C27  C28  107.31  3.000
 EX4  C25  C27  C28  112.20  3.000
 EX4  H13  C25  C24  109.93  3.000
 EX4  H13  C25  C26  109.34  3.000
 EX4  C24  C25  C26  112.05  3.000
 EX4  H13  C25  C27  106.73  3.000
 EX4  C24  C25  C27  108.74  3.000
 EX4  C26  C25  C27  109.90  3.000
 EX4  H16  C26  H15  107.72  3.000
 EX4  H16  C26  H14  107.80  3.000
 EX4  H15  C26  H14  106.64  3.000
 EX4  H16  C26  C25  110.45  3.000
 EX4  H15  C26  C25  112.33  3.000
 EX4  H14  C26  C25  111.69  3.000
 EX4  C21  C24  C25  128.06  3.000
 EX4  C25  C24  C23  116.79  3.000
 EX4  C21  C24  C23  115.01  3.000
 EX4  N    C21  C24  123.96  3.000
 EX4  N    C21  N4   116.03  3.000
 EX4  C24  C21  N4   119.92  3.000
 EX4  C21  N    C2   119.72  3.000
 EX4  C2   N    C1   111.82  3.000
 EX4  C21  N    C1   123.54  3.000
 EX4  H18  C    H17  107.64  3.000
 EX4  H18  C    C4   110.34  3.000
 EX4  H17  C    C4   109.61  3.000
 EX4  H18  C    C1   109.24  3.000
 EX4  H17  C    C1   109.79  3.000
 EX4  C4   C    C1   110.18  3.000
 EX4  C8   N2   C5   127.81  3.000
 EX4  C8   N2   C7   124.81  3.000
 EX4  C5   N2   C7   107.30  3.000
 EX4  H20  C8   H19  106.98  3.000
 EX4  H20  C8   C9   110.10  3.000
 EX4  H19  C8   C9   111.04  3.000
 EX4  H20  C8   N2   109.72  3.000
 EX4  H19  C8   N2   107.13  3.000
 EX4  C9   C8   N2   111.72  3.000
 EX4  H22  C9   H21  106.70  3.000
 EX4  H22  C9   N3   112.20  3.000
 EX4  H21  C9   N3   108.19  3.000
 EX4  H22  C9   C8   109.54  3.000
 EX4  H21  C9   C8   108.76  3.000
 EX4  N3   C9   C8   111.28  3.000
 EX4  C10  N3   C13  104.64  3.000
 EX4  C10  N3   C9   114.91  3.000
 EX4  C13  N3   C9   113.15  3.000
 EX4  H25  C13  H24  107.14  3.000
 EX4  H25  C13  C12  110.27  3.000
 EX4  H24  C13  C12  113.25  3.000
 EX4  H25  C13  N3   111.26  3.000
 EX4  H24  C13  N3   110.69  3.000
 EX4  C12  C13  N3   104.29  3.000
 EX4  H27  C12  H26  107.12  3.000
 EX4  H27  C12  C11  112.36  3.000
 EX4  H26  C12  C11  110.87  3.000
 EX4  H27  C12  C13  111.04  3.000
 EX4  H26  C12  C13  111.09  3.000
 EX4  C11  C12  C13  104.43  3.000
 EX4  H29  C11  H28  107.27  3.000
 EX4  H29  C11  C10  111.58  3.000
 EX4  H28  C11  C10  110.33  3.000
 EX4  H29  C11  C12  112.85  3.000
 EX4  H28  C11  C12  110.67  3.000
 EX4  C10  C11  C12  104.17  3.000
 EX4  H31  C10  H30  107.46  3.000
 EX4  H31  C10  C11  112.60  3.000
 EX4  H30  C10  C11  110.38  3.000
 EX4  H31  C10  N3   111.87  3.000
 EX4  H30  C10  N3   111.24  3.000
 EX4  C11  C10  N3   103.33  3.000
 EX4  C15  C14  C19  118.38  3.000
 EX4  C19  C14  C6   121.61  3.000
 EX4  C15  C14  C6   120.02  3.000
 EX4  H32  C19  C18  118.44  3.000
 EX4  H32  C19  C14  120.36  3.000
 EX4  C18  C19  C14  121.20  3.000
 EX4  H33  C18  C17  120.06  3.000
 EX4  H33  C18  C19  120.94  3.000
 EX4  C17  C18  C19  119.01  3.000
 EX4  C16  C17  F    119.46  3.000
 EX4  F    C17  C18  118.95  3.000
 EX4  C16  C17  C18  121.59  3.000
 EX4  C20  C16  C15  121.41  3.000
 EX4  C15  C16  C17  118.62  3.000
 EX4  C20  C16  C17  119.97  3.000
 EX4  H34  C15  C16  120.26  3.000
 EX4  H34  C15  C14  118.53  3.000
 EX4  C16  C15  C14  121.21  3.000
 EX4  F3   C20  F2   106.90  3.000
 EX4  F2   C20  F1   106.87  3.000
 EX4  F3   C20  F1   106.81  3.000
 EX4  F2   C20  C16  112.17  3.000
 EX4  F1   C20  C16  111.91  3.000
 EX4  F3   C20  C16  111.84  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
 EX4  CONST_01  N1   C5   N2   C7      0.00   0.0  0
 EX4  CONST_02  C5   N1   C6   C7      0.00   0.0  0
 EX4  CONST_03  C15  C14  C6   C7    180.00   0.0  0
 EX4  CONST_04  C19  C14  C6   C7      0.00   0.0  0
 EX4  CONST_05  N2   C5   N1   C6      0.00   0.0  0
 EX4  CONST_06  C5   N2   C7   C6      0.00   0.0  0
 EX4  CONST_07  C16  C15  C14  C6    180.00   0.0  0
 EX4  CONST_08  C18  C19  C14  C6    180.00   0.0  0
 EX4  CONST_09  N2   C7   C6   N1      0.00   0.0  0
 EX4  CONST_10  C15  C14  C6   N1      0.00   0.0  0
 EX4  CONST_11  C19  C14  C6   N1    180.00   0.0  0
 EX4  CONST_12  C14  C6   N1   C5    180.00   0.0  0
 EX4  CONST_13  N4   C22  N5   C23     0.00   0.0  0
 EX4  CONST_14  N4   C21  C24  C23     0.00   0.0  0
 EX4  CONST_15  C21  N4   C22  N5      0.00   0.0  0
 EX4  CONST_16  C21  C24  C23  N5      0.00   0.0  0
 EX4  CONST_17  C24  C23  N5   C22     0.00   0.0  0
 EX4  CONST_18  C24  C21  N4   C22     0.00   0.0  0
 EX4  CONST_19  C14  C6   C7   N2    180.00   0.0  0
 EX4  CONST_20  C17  C16  C15  C14     0.00   0.0  0
 EX4  CONST_21  C17  C18  C19  C14     0.00   0.0  0
 EX4  CONST_22  C16  C15  C14  C19     0.00   0.0  0
 EX4  CONST_23  C16  C17  C18  C19     0.00   0.0  0
 EX4  CONST_24  C15  C16  C17  C18     0.00   0.0  0
 EX4  CONST_25  C15  C14  C19  C18     0.00   0.0  0
 EX4  CONST_26  C4   C5   N2   C7    180.00   0.0  0
 EX4  CONST_27  C4   C5   N1   C6    180.00   0.0  0
 EX4  CONST_28  N    C21  C24  C23   180.00   0.0  0
 EX4  CONST_29  N    C21  N4   C22   180.00   0.0  0
 EX4  CONST_30  N    C21  C24  C25     0.00   0.0  0
 EX4  CONST_31  C27  C28  N6   C23     0.00   0.0  0
 EX4  CONST_32  C8   N2   C7   C6    180.00   0.0  0
 EX4  CONST_33  C8   N2   C5   N1    180.00   0.0  0
 EX4  CONST_34  C8   N2   C5   C4      0.00   0.0  0
 EX4  CONST_35  C20  C16  C15  C14   180.00   0.0  0
 EX4  CONST_36  F    C17  C18  C19   180.00   0.0  0
 EX4  CONST_37  C20  C16  C17  C18   180.00   0.0  0
 EX4  CONST_38  C15  C16  C17  F     180.00   0.0  0
 EX4  CONST_39  C23  N6   C28  O     180.00   0.0  0
 EX4  CONST_40  H34  C15  C14  C6      0.00   0.0  0
 EX4  CONST_41  H32  C19  C14  C6      0.00   0.0  0
 EX4  CONST_42  H1   C7   C6   N1    180.00   0.0  0
 EX4  CONST_43  H10  C22  N5   C23   180.00   0.0  0
 EX4  CONST_44  H33  C18  C19  C14   180.00   0.0  0
 EX4  CONST_45  H9   N6   C28  C27   180.00   0.0  0
 EX4  Var_01    N4   C21  N    C1   -137.30  30.0  1
 EX4  Var_02    C3   C2   N    C1    -59.60  30.0  1
 EX4  Var_03    N    C1   C    C4    -57.38  30.0  1
 EX4  Var_04    N    C2   C3   C4     56.32  30.0  1
 EX4  Var_05    C    C1   N    C2     61.09  30.0  1
 EX4  Var_06    N5   C23  N6   C28  -156.79  30.0  1
 EX4  Var_07    C25  C27  C28  N6    -35.39  30.0  1
 EX4  Var_08    C11  C12  C13  N3    -21.18  30.0  1
 EX4  Var_09    C12  C11  C10  N3     29.22  30.0  1
 EX4  Var_10    C11  C10  N3   C13   -44.00  30.0  1
 EX4  Var_11    C10  C11  C12  C13    -4.87  30.0  1
 EX4  Var_12    C10  N3   C13  C12    40.87  30.0  1
 EX4  Var_13    C9   C8   N2   C7    -98.49  30.0  2
 EX4  Var_14    N3   C9   C8   N2    178.11  30.0  3
 EX4  Var_15    C13  N3   C9   C8    166.41  30.0  3
 EX4  Var_16    F3   C20  C16  C17   -59.60  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
 EX4  chir_01  C4   C    C5   C3   positiv
 EX4  chir_02  C25  C26  C24  C27  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
 EX4  plan-1  C7   0.020
 EX4  plan-1  C6   0.020
 EX4  plan-1  N1   0.020
 EX4  plan-1  C5   0.020
 EX4  plan-1  C4   0.020
 EX4  plan-1  N2   0.020
 EX4  plan-1  C8   0.020
 EX4  plan-1  C14  0.020
 EX4  plan-1  H1   0.020
 EX4  plan-2  N6   0.020
 EX4  plan-2  C23  0.020
 EX4  plan-2  N5   0.020
 EX4  plan-2  C22  0.020
 EX4  plan-2  N4   0.020
 EX4  plan-2  C25  0.020
 EX4  plan-2  C24  0.020
 EX4  plan-2  C21  0.020
 EX4  plan-2  N    0.020
 EX4  plan-2  H10  0.020
 EX4  plan-3  C6   0.020
 EX4  plan-3  C14  0.020
 EX4  plan-3  C19  0.020
 EX4  plan-3  C18  0.020
 EX4  plan-3  C17  0.020
 EX4  plan-3  F    0.020
 EX4  plan-3  C16  0.020
 EX4  plan-3  C15  0.020
 EX4  plan-3  C20  0.020
 EX4  plan-3  H32  0.020
 EX4  plan-3  H33  0.020
 EX4  plan-3  H34  0.020
 EX4  plan-4  C28  0.020
 EX4  plan-4  N6   0.020
 EX4  plan-4  C23  0.020
 EX4  plan-4  C27  0.020
 EX4  plan-4  H9   0.020
 EX4  plan-4  O    0.020

