# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 04:12:22 2020
#   Inital geometry file: a 159 line input string
#   Ligand name: N-{4-[3-(acetylamino)-1-(propan-2-yl)-1H-pyrazol-5-yl]-2-[(1R,5S)-3-azabicyclo[3.1.0]hex-3-yl]phenyl}-2-chloro-6-fluoro-N-methylbenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)n1nc(NC(C)=O)cc1c2ccc(N(C)C(=O)c3c(F)cccc3Cl)c(c2)N4C[C@@H]5C[C@@H]5C4
#
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
 4Q3  4Q3  N-{4-[3-(acetylamino)-1-(propan-2-yl)-1H-pyrazol-5-yl]-2-[(1R,5S)-3-azabicyclo[3.1.0]hex-3-yl]phenyl}-2-chloro-6-fluoro-N-methylbenzamide  ligand  65  36  .  2022-09-22  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_4Q3
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
 4Q3  C15  C   CR16  0  -0.416   1.3665   0.6922   0.0888
 4Q3  C17  C   CR5   0   0.435   3.3778  -0.6712  -0.2773
 4Q3  O1   O   O     0  -0.473   6.4377   1.8360  -1.9823
 4Q3  C20  C   C     0   0.498   7.2250   0.9893  -1.5974
 4Q3  C21  C   CH3   0  -0.784   8.7154   1.1096  -1.7830
 4Q3  N2   N   NH1   0  -0.714   6.8387  -0.1312  -0.9376
 4Q3  C19  C   CR5   0   0.491   5.5421  -0.4756  -0.5830
 4Q3  C18  C   CR15  0  -0.570   4.3186   0.1510  -0.8686
 4Q3  N3   N   N     0  -0.321   5.3687  -1.5741   0.1262
 4Q3  N4   N   NR5   0  -0.336   4.0518  -1.6873   0.3001
 4Q3  C22  C   CH1   0  -0.126   3.5522  -2.7279   1.1936
 4Q3  C24  C   CH3   0  -0.649   3.9032  -4.1074   0.6594
 4Q3  C23  C   CH3   0  -0.640   4.0643  -2.5048   2.6096
 4Q3  C16  C   CR6   0   0.063   1.9189  -0.5269  -0.2806
 4Q3  C9   C   CR6   0   0.389  -0.0180   0.9236   0.0853
 4Q3  N1   N   NT    0  -0.553  -0.5157   2.1628   0.4345
 4Q3  C14  C   CH2   0  -0.270  -1.6765   2.3417   1.3068
 4Q3  C13  C   CH1   0  -0.282  -1.7813   3.8376   1.4595
 4Q3  C12  C   CH2   0  -0.485  -1.7189   4.6403   0.1966
 4Q3  C11  C   CH1   0  -0.283  -0.4810   4.4258   1.0121
 4Q3  C10  C   CH2   0  -0.278   0.4075   3.2751   0.6230
 4Q3  C25  C   CR16  0  -0.337   1.0849  -1.5689  -0.6795
 4Q3  C26  C   CR16  0  -0.256  -0.2802  -1.3575  -0.7066
 4Q3  C8   C   CR6   0   0.254  -0.8388  -0.1407  -0.3413
 4Q3  N    N   NT    0  -0.529  -2.2394   0.0253  -0.5068
 4Q3  C7   C   CH3   0  -0.557  -2.6576   0.8668  -1.6187
 4Q3  C    C   C     0   0.507  -3.0821  -0.7192   0.2401
 4Q3  O    O   O     0  -0.441  -2.7266  -1.4186   1.1700
 4Q3  C1   C   CR6   0  -0.238  -4.5369  -0.6481  -0.1247
 4Q3  C6   C   CR6   0   0.561  -5.4184   0.0766   0.6592
 4Q3  F    F   F     0  -0.299  -4.9101   0.7874   1.6742
 4Q3  C5   C   CR16  0  -0.396  -6.7768   0.1123   0.4236
 4Q3  C4   C   CR16  0  -0.247  -7.2772  -0.6284  -0.6370
 4Q3  C3   C   CR16  0  -0.223  -6.4349  -1.3825  -1.4410
 4Q3  C2   C   CR6   0  -0.027  -5.0763  -1.3845  -1.1721
 4Q3  CL   CL  CL    0  -0.095  -4.0161  -2.3289  -2.1609
 4Q3  H1   H   HCR6  0   0.273   2.0388   1.4731   0.4147
 4Q3  H2   H   HCH3  0   0.266   8.9352   1.7706  -2.6176
 4Q3  H3   H   HCH3  0   0.276   9.1611   1.5392  -0.8837
 4Q3  H4   H   HCH3  0   0.259   9.1912   0.1454  -1.9581
 4Q3  H5   H   HNH1  0   0.410   7.5524  -0.7821  -0.6458
 4Q3  H6   H   HCR5  0   0.276   4.1249   1.0380  -1.4428
 4Q3  H7   H   HCH1  0   0.266   2.4681  -2.6191   1.2014
 4Q3  H8   H   HCH3  0   0.234   4.9824  -4.2587   0.6385
 4Q3  H9   H   HCH3  0   0.237   3.4660  -4.8722   1.3006
 4Q3  H10  H   HCH3  0   0.238   3.5148  -4.2533  -0.3492
 4Q3  H11  H   HCH3  0   0.232   5.1455  -2.6290   2.6669
 4Q3  H12  H   HCH3  0   0.237   3.8118  -1.5064   2.9681
 4Q3  H13  H   HCH3  0   0.237   3.6055  -3.2281   3.2835
 4Q3  H14  H   HCH2  0   0.243  -2.5783   1.9230   0.8701
 4Q3  H15  H   HCH2  0   0.235  -1.5239   1.8693   2.2853
 4Q3  H16  H   HCH1  0   0.265  -2.3195   4.2243   2.3152
 4Q3  H17  H   HCH2  0   0.248  -1.8179   4.1307  -0.7560
 4Q3  H18  H   HCH2  0   0.259  -2.1555   5.6305   0.2199
 4Q3  H19  H   HCH1  0   0.265  -0.0282   5.2630   1.5267
 4Q3  H20  H   HCH2  0   0.229   1.1304   3.0939   1.4305
 4Q3  H21  H   HCH2  0   0.249   0.9746   3.4513  -0.2950
 4Q3  H22  H   HCR6  0   0.263   1.4922  -2.5168  -1.0058
 4Q3  H23  H   HCR6  0   0.255  -0.9347  -2.1446  -1.0591
 4Q3  H24  H   HCH3  0   0.261  -2.6231   0.3218  -2.5630
 4Q3  H25  H   HCH3  0   0.264  -3.6640   1.2480  -1.4655
 4Q3  H26  H   HCH3  0   0.278  -1.9879   1.7214  -1.6843
 4Q3  H27  H   HCR6  0   0.294  -7.4259   0.7045   1.0540
 4Q3  H28  H   HCR6  0   0.287  -8.3386  -0.6174  -0.8423
 4Q3  H29  H   HCR6  0   0.291  -6.8310  -1.9623  -2.2627

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
 4Q3  C11  C13  single    1.496  0.020  1.496
 4Q3  C11  C12  single    1.498  0.020  1.498
 4Q3  C11  C10  single    1.505  0.020  1.505
 4Q3  C13  C12  single    1.498  0.020  1.498
 4Q3  C13  C14  single    1.507  0.020  1.507
 4Q3  C10  N1   single    1.458  0.020  1.458
 4Q3  C14  N1   single    1.463  0.020  1.463
 4Q3  N1   C9   single    1.380  0.020  1.380
 4Q3  C24  C22  single    1.520  0.020  1.520
 4Q3  CL   C2   single    1.730  0.020  1.730
 4Q3  C9   C15  aromatic  1.404  0.020  1.404
 4Q3  C9   C8   aromatic  1.410  0.020  1.410
 4Q3  C15  C16  aromatic  1.388  0.020  1.388
 4Q3  C22  N4   single    1.460  0.020  1.460
 4Q3  C22  C23  single    1.522  0.020  1.522
 4Q3  N4   N3   aromatic  1.333  0.020  1.333
 4Q3  N4   C17  aromatic  1.349  0.020  1.349
 4Q3  N3   C19  aromatic  1.319  0.020  1.319
 4Q3  C7   N    single    1.456  0.020  1.456
 4Q3  C17  C16  single    1.466  0.020  1.466
 4Q3  C17  C18  aromatic  1.382  0.020  1.382
 4Q3  C16  C25  aromatic  1.393  0.020  1.393
 4Q3  C8   N    single    1.420  0.020  1.420
 4Q3  C8   C26  aromatic  1.388  0.020  1.388
 4Q3  C19  C18  aromatic  1.404  0.020  1.404
 4Q3  C19  N2   single    1.388  0.020  1.388
 4Q3  N    C    single    1.350  0.020  1.350
 4Q3  N2   C20  single    1.357  0.020  1.357
 4Q3  C2   C3   aromatic  1.385  0.020  1.385
 4Q3  C2   C1   aromatic  1.389  0.020  1.389
 4Q3  C20  O1   double    1.219  0.020  1.219
 4Q3  C20  C21  single    1.507  0.020  1.507
 4Q3  O    C    double    1.217  0.020  1.217
 4Q3  C    C1   single    1.502  0.020  1.502
 4Q3  C3   C4   aromatic  1.387  0.020  1.387
 4Q3  C1   C6   aromatic  1.384  0.020  1.384
 4Q3  C25  C26  aromatic  1.382  0.020  1.382
 4Q3  C4   C5   aromatic  1.387  0.020  1.387
 4Q3  C6   C5   aromatic  1.379  0.020  1.379
 4Q3  C6   F    single    1.339  0.020  1.339
 4Q3  C15  H1   single    0.930  0.020  1.080
 4Q3  C21  H2   single    0.970  0.020  1.090
 4Q3  C21  H3   single    0.970  0.020  1.090
 4Q3  C21  H4   single    0.970  0.020  1.090
 4Q3  N2   H5   single    0.860  0.020  1.020
 4Q3  C18  H6   single    0.930  0.020  1.080
 4Q3  C22  H7   single    0.970  0.020  1.090
 4Q3  C24  H8   single    0.970  0.020  1.090
 4Q3  C24  H9   single    0.970  0.020  1.090
 4Q3  C24  H10  single    0.970  0.020  1.090
 4Q3  C23  H11  single    0.970  0.020  1.090
 4Q3  C23  H12  single    0.970  0.020  1.090
 4Q3  C23  H13  single    0.970  0.020  1.090
 4Q3  C14  H14  single    0.970  0.020  1.090
 4Q3  C14  H15  single    0.970  0.020  1.090
 4Q3  C13  H16  single    0.970  0.020  1.090
 4Q3  C12  H17  single    0.970  0.020  1.090
 4Q3  C12  H18  single    0.970  0.020  1.090
 4Q3  C11  H19  single    0.970  0.020  1.090
 4Q3  C10  H20  single    0.970  0.020  1.090
 4Q3  C10  H21  single    0.970  0.020  1.090
 4Q3  C25  H22  single    0.930  0.020  1.080
 4Q3  C26  H23  single    0.930  0.020  1.080
 4Q3  C7   H24  single    0.970  0.020  1.090
 4Q3  C7   H25  single    0.970  0.020  1.090
 4Q3  C7   H26  single    0.970  0.020  1.090
 4Q3  C5   H27  single    0.930  0.020  1.080
 4Q3  C4   H28  single    0.930  0.020  1.080
 4Q3  C3   H29  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
 4Q3  H1   C15  C9   119.68  3.000
 4Q3  H1   C15  C16  117.85  3.000
 4Q3  C9   C15  C16  122.45  3.000
 4Q3  C16  C17  N4   124.91  3.000
 4Q3  C16  C17  C18  128.15  3.000
 4Q3  N4   C17  C18  106.92  3.000
 4Q3  N2   C20  C21  114.05  3.000
 4Q3  C21  C20  O1   123.01  3.000
 4Q3  N2   C20  O1   122.93  3.000
 4Q3  H4   C21  H3   107.60  3.000
 4Q3  H4   C21  H2   109.05  3.000
 4Q3  H3   C21  H2   108.10  3.000
 4Q3  H4   C21  C20  112.41  3.000
 4Q3  H3   C21  C20  109.50  3.000
 4Q3  H2   C21  C20  110.07  3.000
 4Q3  H5   N2   C19  115.27  3.000
 4Q3  H5   N2   C20  118.17  3.000
 4Q3  C19  N2   C20  126.54  3.000
 4Q3  N3   C19  C18  111.50  3.000
 4Q3  C18  C19  N2   130.66  3.000
 4Q3  N3   C19  N2   117.84  3.000
 4Q3  H6   C18  C19  129.37  3.000
 4Q3  H6   C18  C17  126.66  3.000
 4Q3  C19  C18  C17  103.93  3.000
 4Q3  N4   N3   C19  105.70  3.000
 4Q3  C22  N4   N3   118.58  3.000
 4Q3  N3   N4   C17  111.95  3.000
 4Q3  C22  N4   C17  128.89  3.000
 4Q3  H7   C22  C23  108.27  3.000
 4Q3  H7   C22  C24  108.84  3.000
 4Q3  C23  C22  C24  112.47  3.000
 4Q3  H7   C22  N4   105.89  3.000
 4Q3  C23  C22  N4   110.47  3.000
 4Q3  C24  C22  N4   110.65  3.000
 4Q3  H10  C24  H9   107.91  3.000
 4Q3  H10  C24  H8   108.44  3.000
 4Q3  H9   C24  H8   108.12  3.000
 4Q3  H10  C24  C22  111.35  3.000
 4Q3  H9   C24  C22  109.72  3.000
 4Q3  H8   C24  C22  111.18  3.000
 4Q3  H13  C23  H12  107.87  3.000
 4Q3  H13  C23  H11  108.03  3.000
 4Q3  H12  C23  H11  108.47  3.000
 4Q3  H13  C23  C22  109.65  3.000
 4Q3  H12  C23  C22  111.23  3.000
 4Q3  H11  C23  C22  111.46  3.000
 4Q3  C25  C16  C17  121.52  3.000
 4Q3  C25  C16  C15  119.65  3.000
 4Q3  C17  C16  C15  118.80  3.000
 4Q3  C8   C9   N1   122.97  3.000
 4Q3  C8   C9   C15  116.77  3.000
 4Q3  N1   C9   C15  120.20  3.000
 4Q3  C10  N1   C14  109.39  3.000
 4Q3  C14  N1   C9   123.14  3.000
 4Q3  C10  N1   C9   119.30  3.000
 4Q3  H15  C14  H14  107.94  3.000
 4Q3  H15  C14  C13  110.28  3.000
 4Q3  H14  C14  C13  111.44  3.000
 4Q3  H15  C14  N1   111.64  3.000
 4Q3  H14  C14  N1   111.83  3.000
 4Q3  C13  C14  N1   103.71  3.000
 4Q3  H16  C13  C11  121.89  3.000
 4Q3  H16  C13  C12  119.73  3.000
 4Q3  C11  C13  C12   60.05  3.000
 4Q3  H16  C13  C14  117.99  3.000
 4Q3  C12  C13  C14  116.33  3.000
 4Q3  C11  C13  C14  107.43  3.000
 4Q3  H18  C12  H17  114.32  3.000
 4Q3  H18  C12  C11  116.91  3.000
 4Q3  H17  C12  C11  119.10  3.000
 4Q3  H18  C12  C13  117.08  3.000
 4Q3  H17  C12  C13  119.00  3.000
 4Q3  C11  C12  C13   59.90  3.000
 4Q3  H19  C11  C10  117.87  3.000
 4Q3  H19  C11  C12  119.60  3.000
 4Q3  C10  C11  C12  117.17  3.000
 4Q3  H19  C11  C13  121.73  3.000
 4Q3  C10  C11  C13  106.85  3.000
 4Q3  C12  C11  C13   60.04  3.000
 4Q3  H21  C10  H20  107.60  3.000
 4Q3  H21  C10  C11  113.59  3.000
 4Q3  H20  C10  C11  108.94  3.000
 4Q3  H21  C10  N1   110.05  3.000
 4Q3  H20  C10  N1   112.70  3.000
 4Q3  C11  C10  N1   104.06  3.000
 4Q3  H22  C25  C26  120.00  3.000
 4Q3  H22  C25  C16  121.08  3.000
 4Q3  C26  C25  C16  118.86  3.000
 4Q3  H23  C26  C8   118.67  3.000
 4Q3  H23  C26  C25  119.50  3.000
 4Q3  C8   C26  C25  121.78  3.000
 4Q3  N    C8   C26  117.96  3.000
 4Q3  C26  C8   C9   120.47  3.000
 4Q3  N    C8   C9   121.41  3.000
 4Q3  C    N    C7   124.19  3.000
 4Q3  C    N    C8   119.13  3.000
 4Q3  C7   N    C8   116.10  3.000
 4Q3  H26  C7   H25  107.64  3.000
 4Q3  H26  C7   H24  108.71  3.000
 4Q3  H25  C7   H24  109.05  3.000
 4Q3  H26  C7   N    108.86  3.000
 4Q3  H25  C7   N    111.17  3.000
 4Q3  H24  C7   N    111.30  3.000
 4Q3  C1   C    O    119.74  3.000
 4Q3  C1   C    N    116.38  3.000
 4Q3  O    C    N    123.88  3.000
 4Q3  C2   C1   C6   117.20  3.000
 4Q3  C6   C1   C    120.27  3.000
 4Q3  C2   C1   C    122.29  3.000
 4Q3  C5   C6   F    119.31  3.000
 4Q3  F    C6   C1   117.73  3.000
 4Q3  C5   C6   C1   122.95  3.000
 4Q3  H27  C5   C4   121.44  3.000
 4Q3  H27  C5   C6   120.39  3.000
 4Q3  C4   C5   C6   118.18  3.000
 4Q3  H28  C4   C3   119.44  3.000
 4Q3  H28  C4   C5   119.60  3.000
 4Q3  C3   C4   C5   120.96  3.000
 4Q3  H29  C3   C2   120.42  3.000
 4Q3  H29  C3   C4   120.64  3.000
 4Q3  C2   C3   C4   118.93  3.000
 4Q3  CL   C2   C3   119.40  3.000
 4Q3  C3   C2   C1   121.77  3.000
 4Q3  CL   C2   C1   118.83  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
 4Q3  CONST_01  C26  C8   C9   C15     0.00   0.0  0
 4Q3  CONST_04  C26  C25  C16  C15     0.00   0.0  0
 4Q3  CONST_05  C19  N3   N4   C17     0.00   0.0  0
 4Q3  CONST_06  C9   C15  C16  C17   180.00   0.0  0
 4Q3  CONST_07  C26  C25  C16  C17   180.00   0.0  0
 4Q3  CONST_08  N3   C19  C18  C17     0.00   0.0  0
 4Q3  CONST_09  N4   C17  C18  C19     0.00   0.0  0
 4Q3  CONST_10  C16  C17  C18  C19   180.00   0.0  0
 4Q3  CONST_11  N3   N4   C17  C18     0.00   0.0  0
 4Q3  CONST_13  N4   N3   C19  C18     0.00   0.0  0
 4Q3  CONST_14  C16  C17  N4   N3    180.00   0.0  0
 4Q3  CONST_16  C8   C9   C15  C16     0.00   0.0  0
 4Q3  CONST_17  C8   C26  C25  C16     0.00   0.0  0
 4Q3  CONST_18  C25  C16  C15  C9      0.00   0.0  0
 4Q3  CONST_19  C25  C26  C8   C9      0.00   0.0  0
 4Q3  CONST_20  C4   C3   C2   C1      0.00   0.0  0
 4Q3  CONST_21  C4   C5   C6   C1      0.00   0.0  0
 4Q3  CONST_22  C3   C2   C1   C6      0.00   0.0  0
 4Q3  CONST_23  C3   C4   C5   C6      0.00   0.0  0
 4Q3  CONST_24  C2   C3   C4   C5      0.00   0.0  0
 4Q3  CONST_25  C2   C1   C6   C5      0.00   0.0  0
 4Q3  CONST_26  N1   C9   C15  C16   180.00   0.0  0
 4Q3  CONST_27  C26  C8   C9   N1    180.00   0.0  0
 4Q3  CONST_28  N    C8   C9   C15   180.00   0.0  0
 4Q3  CONST_29  N2   C19  C18  C17   180.00   0.0  0
 4Q3  CONST_30  N4   N3   C19  N2    180.00   0.0  0
 4Q3  CONST_31  C22  N4   N3   C19   180.00   0.0  0
 4Q3  CONST_32  C22  N4   C17  C18   180.00   0.0  0
 4Q3  CONST_33  C16  C17  N4   C22     0.00   0.0  0
 4Q3  CONST_34  N    C8   C9   N1      0.00   0.0  0
 4Q3  CONST_35  N    C8   C26  C25   180.00   0.0  0
 4Q3  CONST_36  C3   C2   C1   C     180.00   0.0  0
 4Q3  CONST_37  C5   C6   C1   C     180.00   0.0  0
 4Q3  CONST_38  CL   C2   C1   C6    180.00   0.0  0
 4Q3  CONST_39  C2   C1   C6   F     180.00   0.0  0
 4Q3  CONST_40  C4   C5   C6   F     180.00   0.0  0
 4Q3  CONST_41  CL   C2   C3   C4    180.00   0.0  0
 4Q3  CONST_42  H22  C25  C16  C15   180.00   0.0  0
 4Q3  CONST_43  H1   C15  C16  C17     0.00   0.0  0
 4Q3  CONST_44  H6   C18  C19  N3    180.00   0.0  0
 4Q3  CONST_45  H23  C26  C25  C16   180.00   0.0  0
 4Q3  CONST_46  H29  C3   C2   C1    180.00   0.0  0
 4Q3  CONST_47  H27  C5   C6   C1    180.00   0.0  0
 4Q3  CONST_48  H28  C4   C5   C6    180.00   0.0  0
 4Q3  CONST_49  C1   C    N    C8    180.00   0.0  0
 4Q3  CONST_50  N3   C19  N2   C20   180.00   0.0  0
 4Q3  CONST_51  C18  C19  N2   C20     0.00   0.0  0
 4Q3  CONST_56  H5   N2   C19  C18   180.00   0.0  0
 4Q3  CONST_57  C19  N2   C20  O1      0.00   0.0  0
 4Q3  CONST_58  C19  N2   C20  C21   180.00   0.0  0
 4Q3  CONST_59  O    C    N    C8      0.00   0.0  0
 4Q3  CONST_60  C1   C    N    C7      0.00   0.0  0
 4Q3  CONST_61  O    C    N    C7    180.00   0.0  0
 4Q3  Var_01    C10  N1   C9   C15     8.55  30.0  1
 4Q3  Var_02    C11  C10  N1   C9   -179.01  30.0  1
 4Q3  Var_03    C13  C14  N1   C9    176.70  30.0  1
 4Q3  Var_04    C13  C11  C10  N1     18.10  30.0  1
 4Q3  Var_05    C11  C13  C14  N1    -16.00  30.0  1
 4Q3  Var_06    C24  C22  N4   C17   125.88  30.0  2
 4Q3  Var_07    C2   C1   C    N      80.90  30.0  2
 4Q3  Var_08    H8   C24  C22  N4     64.25  30.0  3
 4Q3  Var_09    H11  C23  C22  N4    -66.03  30.0  3
 4Q3  Var_10    H24  C7   N    C8     79.77  30.0  3
 4Q3  Var_11    H2   C21  C20  O1    -23.71  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
 4Q3  chir_01  C13  C11  C12  C14  both
 4Q3  chir_02  C11  C13  C12  C10  both

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
 4Q3  plan-1  C17  0.020
 4Q3  plan-1  N2   0.020
 4Q3  plan-1  C19  0.020
 4Q3  plan-1  C18  0.020
 4Q3  plan-1  N3   0.020
 4Q3  plan-1  N4   0.020
 4Q3  plan-1  C22  0.020
 4Q3  plan-1  C16  0.020
 4Q3  plan-1  H6   0.020
 4Q3  plan-2  C15  0.020
 4Q3  plan-2  C17  0.020
 4Q3  plan-2  C16  0.020
 4Q3  plan-2  C9   0.020
 4Q3  plan-2  N1   0.020
 4Q3  plan-2  C25  0.020
 4Q3  plan-2  C26  0.020
 4Q3  plan-2  C8   0.020
 4Q3  plan-2  N    0.020
 4Q3  plan-2  H1   0.020
 4Q3  plan-2  H22  0.020
 4Q3  plan-2  H23  0.020
 4Q3  plan-3  C    0.020
 4Q3  plan-3  C1   0.020
 4Q3  plan-3  C6   0.020
 4Q3  plan-3  F    0.020
 4Q3  plan-3  C5   0.020
 4Q3  plan-3  C4   0.020
 4Q3  plan-3  C3   0.020
 4Q3  plan-3  C2   0.020
 4Q3  plan-3  CL   0.020
 4Q3  plan-3  H27  0.020
 4Q3  plan-3  H28  0.020
 4Q3  plan-3  H29  0.020
 4Q3  plan-4  O1   0.020
 4Q3  plan-4  C20  0.020
 4Q3  plan-4  C21  0.020
 4Q3  plan-4  N2   0.020
 4Q3  plan-4  C19  0.020
 4Q3  plan-4  H5   0.020
 4Q3  plan-5  C8   0.020
 4Q3  plan-5  N    0.020
 4Q3  plan-5  C7   0.020
 4Q3  plan-5  C    0.020
 4Q3  plan-5  O    0.020
 4Q3  plan-5  C1   0.020

