# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 18 22:10:30 2020
#   Inital geometry file: a 167 line input string
#   Ligand name: 4,4-difluoro-N-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl}-1-(thiophen-3-yl)propyl]cyclohexane-1-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1nnc(C)n1[C@@H]2C[C@H]3CC[C@@H](C2)N3CC[C@H](NC(=O)C4CCC(F)(F)CC4)c5cscc5
#
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
 A4X  A4X  4,4-difluoro-N-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl}-1-(thiophen-3-yl)propyl]cyclohexane-1-carboxamide  ligand  75  36  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_A4X
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
 A4X  C4   C  CR5   0   0.465  -6.4052   0.4081   0.0970
 A4X  C14  C  CH3   0  -0.770  -6.8092  -3.0781   0.9202
 A4X  C5   C  CH2   0  -0.419  -3.5436  -0.6356   1.0558
 A4X  C6   C  CH2   0  -0.424  -4.0282  -1.1243  -1.4073
 A4X  C11  C  CH1   0  -0.370  -5.6922   1.6562  -0.3308
 A4X  C7   C  CR5   0   0.394  -6.9078  -1.6255   0.6348
 A4X  C8   C  CH2   0  -0.475  -1.8296  -2.4586   0.5497
 A4X  C9   C  CH2   0  -0.475  -2.1171  -2.7462  -0.9365
 A4X  C12  C  CH2   0  -0.472   0.1380   0.9836  -0.2158
 A4X  C13  C  CH1   0  -0.119   1.5438   1.3571  -0.6876
 A4X  N1   N  NR5   0  -0.504  -5.8706  -0.8385   0.2361
 A4X  N2   N  NT    0  -0.405  -1.8615  -0.3839  -0.6464
 A4X  C3   C  CH1   0  -0.129  -2.5246  -1.3669  -1.5024
 A4X  N3   N  N     0  -0.346  -7.6740   0.3660   0.3890
 A4X  C21  C  CH2   0  -0.436   5.6324  -1.3205  -1.5596
 A4X  C23  C  CH2   0  -0.564   6.4641  -2.5106  -1.0871
 A4X  C18  C  CT    0   0.760   6.9604  -2.3012   0.3233
 A4X  F1   F  F     0  -0.358   7.8859  -1.2832   0.3336
 A4X  F2   F  F     0  -0.355   7.6499  -3.4090   0.7476
 A4X  C24  C  CH2   0  -0.556   5.8561  -1.9800   1.3013
 A4X  C22  C  CH2   0  -0.454   5.0180  -0.7977   0.8229
 A4X  C17  C  CH1   0  -0.410   4.4829  -1.0394  -0.5972
 A4X  O1   O  O     0  -0.481   4.0161   0.9348  -1.9054
 A4X  N5   N  NH1   0  -0.656   2.4517   0.2599  -0.4369
 A4X  C15  C  CR5   0   0.208   1.9932   2.6385  -0.0336
 A4X  C25  C  CR15  0  -0.210   1.5067   3.9184  -0.4359
 A4X  C27  C  CR15  0  -0.465   2.0084   4.9369   0.3122
 A4X  S1   S  S2    0   0.210   3.0804   4.3571   1.5170
 A4X  C26  C  CR15  0  -0.555   2.8537   2.7318   1.0172
 A4X  C2   C  CH1   0  -0.134  -2.0952  -0.9415   0.6865
 A4X  C1   C  CH1   0  -0.122  -4.4941  -1.2774   0.0430
 A4X  N4   N  N     0  -0.351  -7.9909  -0.9088   0.7267
 A4X  C20  C  CH3   0  -0.639  -6.2764   2.1801  -1.6430
 A4X  C19  C  CH3   0  -0.639  -5.7586   2.7169   0.7679
 A4X  H1   H  HCH3  0   0.262  -6.0919  -3.2888   1.7144
 A4X  H2   H  HCH3  0   0.277  -7.7820  -3.4443   1.2395
 A4X  H3   H  HCH3  0   0.263  -6.5083  -3.6460   0.0388
 A4X  H4   H  HCH2  0   0.247  -3.7757  -1.0123   2.0547
 A4X  H5   H  HCH2  0   0.247  -3.6649   0.4483   1.0830
 A4X  H6   H  HCH2  0   0.247  -4.2365  -0.1246  -1.7913
 A4X  H7   H  HCH2  0   0.249  -4.5738  -1.8300  -2.0384
 A4X  H8   H  HCH1  0   0.253  -4.6405   1.4251  -0.5056
 A4X  H9   H  HCH2  0   0.243  -2.4549  -3.0456   1.2252
 A4X  H10  H  HCH2  0   0.248  -0.7951  -2.6920   0.8036
 A4X  H11  H  HCH2  0   0.249  -1.2261  -3.1179  -1.4437
 A4X  H12  H  HCH2  0   0.241  -2.8966  -3.4971  -1.0805
 A4X  H13  H  HCH2  0   0.236  -0.4041   0.0288  -2.0480
 A4X  H14  H  HCH2  0   0.201   0.1496  -1.0972  -0.8259
 A4X  H15  H  HCH2  0   0.255  -0.5137   1.8497  -0.3470
 A4X  H16  H  HCH2  0   0.239   0.1753   0.7846   0.8598
 A4X  H17  H  HCH1  0   0.257   1.5094   1.5254  -1.7686
 A4X  H19  H  HCH1  0   0.248  -2.2097  -1.2372  -2.5399
 A4X  H21  H  HCH2  0   0.255   5.2502  -1.5318  -2.5590
 A4X  H22  H  HCH2  0   0.252   5.8551  -3.4187  -1.1014
 A4X  H23  H  HCH2  0   0.269   7.3095  -2.6779  -1.7583
 A4X  H24  H  HCH2  0   0.255   5.2173  -2.8623   1.3944
 A4X  H25  H  HCH2  0   0.272   6.2780  -1.7784   2.2885
 A4X  H26  H  HCH2  0   0.256   4.1983  -0.6523   1.5284
 A4X  H27  H  HCH2  0   0.246   5.6136   0.1197   0.8380
 A4X  H28  H  HCH1  0   0.264   3.8326  -1.9226  -0.5629
 A4X  H29  H  HNH1  0   0.400   2.2050  -0.4095   0.2757
 A4X  H30  H  HCR5  0   0.263   0.8156   4.0655  -1.2553
 A4X  H31  H  HCR5  0   0.294   1.8109   5.9932   0.2144
 A4X  H33  H  HCR5  0   0.283   3.3739   1.9341   1.5254
 A4X  H35  H  HCH1  0   0.250  -1.4441  -0.4756   1.4267
 A4X  H36  H  HCH1  0   0.278  -4.5048  -2.3481   0.2564
 A4X  H37  H  HCH3  0   0.234  -5.7322   3.0679  -1.9668
 A4X  H38  H  HCH3  0   0.234  -6.2076   1.4359  -2.4374
 A4X  H39  H  HCH3  0   0.230  -7.3259   2.4500  -1.5243
 A4X  H40  H  HCH3  0   0.234  -5.2992   2.3670   1.6935
 A4X  H41  H  HCH3  0   0.234  -5.2294   3.6165   0.4514
 A4X  H42  H  HCH3  0   0.230  -6.7906   2.9906   0.9872
 A4X  C10  C  CH2   0  -0.267  -0.4597  -0.1929  -0.9781
 A4X  C16  C  C     0   0.596   3.6434   0.1425  -1.0542
 A4X  H20  H  HCH2  0   0.237   6.2671  -0.4362  -1.6475

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
 A4X  C4   C11  single    1.500  0.020  1.500
 A4X  C4   N1   aromatic  1.364  0.020  1.364
 A4X  C4   N3   aromatic  1.303  0.020  1.303
 A4X  C14  C7   single    1.484  0.020  1.484
 A4X  C5   C2   single    1.526  0.020  1.526
 A4X  C5   C1   single    1.530  0.020  1.530
 A4X  C6   C3   single    1.526  0.020  1.526
 A4X  C6   C1   single    1.531  0.020  1.531
 A4X  C11  C20  single    1.529  0.020  1.529
 A4X  C11  C19  single    1.529  0.020  1.529
 A4X  C7   N1   aromatic  1.362  0.020  1.362
 A4X  C7   N4   aromatic  1.302  0.020  1.302
 A4X  C8   C9   single    1.541  0.020  1.541
 A4X  C8   C2   single    1.546  0.020  1.546
 A4X  C9   C3   single    1.546  0.020  1.546
 A4X  C10  C12  single    1.524  0.020  1.524
 A4X  C10  N2   single    1.453  0.020  1.453
 A4X  C12  C13  single    1.529  0.020  1.529
 A4X  C13  N5   single    1.446  0.020  1.446
 A4X  C13  C15  single    1.507  0.020  1.507
 A4X  N1   C1   single    1.458  0.020  1.458
 A4X  N2   C3   single    1.462  0.020  1.462
 A4X  N2   C2   single    1.464  0.020  1.464
 A4X  N3   N4   aromatic  1.356  0.020  1.356
 A4X  C21  C23  single    1.527  0.020  1.527
 A4X  C21  C17  single    1.525  0.020  1.525
 A4X  C23  C18  single    1.510  0.020  1.510
 A4X  C18  F1   single    1.376  0.020  1.376
 A4X  C18  F2   single    1.372  0.020  1.372
 A4X  C18  C24  single    1.510  0.020  1.510
 A4X  C24  C22  single    1.526  0.020  1.526
 A4X  C22  C17  single    1.537  0.020  1.537
 A4X  C17  C16  single    1.520  0.020  1.520
 A4X  C16  O1   double    1.221  0.020  1.221
 A4X  C16  N5   single    1.347  0.020  1.347
 A4X  C15  C25  aromatic  1.427  0.020  1.427
 A4X  C15  C26  aromatic  1.361  0.020  1.361
 A4X  C25  C27  aromatic  1.360  0.020  1.360
 A4X  C27  S1   aromatic  1.714  0.020  1.714
 A4X  S1   C26  aromatic  1.715  0.020  1.715
 A4X  C14  H1   single    0.970  0.020  1.090
 A4X  C14  H2   single    0.970  0.020  1.090
 A4X  C14  H3   single    0.970  0.020  1.090
 A4X  C5   H4   single    0.970  0.020  1.090
 A4X  C5   H5   single    0.970  0.020  1.090
 A4X  C6   H6   single    0.970  0.020  1.090
 A4X  C6   H7   single    0.970  0.020  1.090
 A4X  C11  H8   single    0.970  0.020  1.090
 A4X  C8   H9   single    0.970  0.020  1.090
 A4X  C8   H10  single    0.970  0.020  1.090
 A4X  C9   H11  single    0.970  0.020  1.090
 A4X  C9   H12  single    0.970  0.020  1.090
 A4X  C10  H13  single    0.970  0.020  1.090
 A4X  C10  H14  single    0.970  0.020  1.090
 A4X  C12  H15  single    0.970  0.020  1.090
 A4X  C12  H16  single    0.970  0.020  1.090
 A4X  C13  H17  single    0.970  0.020  1.090
 A4X  C3   H19  single    0.970  0.020  1.090
 A4X  C21  H20  single    0.970  0.020  1.090
 A4X  C21  H21  single    0.970  0.020  1.090
 A4X  C23  H22  single    0.970  0.020  1.090
 A4X  C23  H23  single    0.970  0.020  1.090
 A4X  C24  H24  single    0.970  0.020  1.090
 A4X  C24  H25  single    0.970  0.020  1.090
 A4X  C22  H26  single    0.970  0.020  1.090
 A4X  C22  H27  single    0.970  0.020  1.090
 A4X  C17  H28  single    0.970  0.020  1.090
 A4X  N5   H29  single    0.860  0.020  1.020
 A4X  C25  H30  single    0.930  0.020  1.080
 A4X  C27  H31  single    0.930  0.020  1.080
 A4X  C26  H33  single    0.930  0.020  1.080
 A4X  C2   H35  single    0.970  0.020  1.090
 A4X  C1   H36  single    0.970  0.020  1.090
 A4X  C20  H37  single    0.970  0.020  1.090
 A4X  C20  H38  single    0.970  0.020  1.090
 A4X  C20  H39  single    0.970  0.020  1.090
 A4X  C19  H40  single    0.970  0.020  1.090
 A4X  C19  H41  single    0.970  0.020  1.090
 A4X  C19  H42  single    0.970  0.020  1.090

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
 A4X  N3   C4   N1   109.24  3.000
 A4X  N3   C4   C11  123.64  3.000
 A4X  N1   C4   C11  127.12  3.000
 A4X  H3   C14  H2   107.98  3.000
 A4X  H3   C14  H1   107.84  3.000
 A4X  H2   C14  H1   108.02  3.000
 A4X  H3   C14  C7   111.88  3.000
 A4X  H2   C14  C7   109.07  3.000
 A4X  H1   C14  C7   111.90  3.000
 A4X  H5   C5   H4   107.22  3.000
 A4X  H5   C5   C1   111.36  3.000
 A4X  H4   C5   C1   109.18  3.000
 A4X  H5   C5   C2   108.11  3.000
 A4X  H4   C5   C2   110.72  3.000
 A4X  C1   C5   C2   110.21  3.000
 A4X  H7   C6   H6   107.05  3.000
 A4X  H7   C6   C1   109.31  3.000
 A4X  H6   C6   C1   111.53  3.000
 A4X  H7   C6   C3   110.69  3.000
 A4X  H6   C6   C3   108.17  3.000
 A4X  C1   C6   C3   110.06  3.000
 A4X  H8   C11  C19  107.70  3.000
 A4X  H8   C11  C20  107.66  3.000
 A4X  C19  C11  C20  111.25  3.000
 A4X  H8   C11  C4   109.13  3.000
 A4X  C19  C11  C4   110.60  3.000
 A4X  C20  C11  C4   110.38  3.000
 A4X  N4   C7   N1   109.64  3.000
 A4X  N4   C7   C14  125.50  3.000
 A4X  N1   C7   C14  124.86  3.000
 A4X  H10  C8   H9   106.52  3.000
 A4X  H10  C8   C2   110.63  3.000
 A4X  H9   C8   C2   111.99  3.000
 A4X  H10  C8   C9   111.20  3.000
 A4X  H9   C8   C9   112.93  3.000
 A4X  C2   C8   C9   103.68  3.000
 A4X  H12  C9   H11  106.72  3.000
 A4X  H12  C9   C3   112.16  3.000
 A4X  H11  C9   C3   110.44  3.000
 A4X  H12  C9   C8   112.88  3.000
 A4X  H11  C9   C8   111.09  3.000
 A4X  C3   C9   C8   103.64  3.000
 A4X  H16  C12  H15  106.42  3.000
 A4X  H16  C12  C13  108.44  3.000
 A4X  H15  C12  C13  108.54  3.000
 A4X  H16  C12  C10  111.38  3.000
 A4X  H15  C12  C10  108.55  3.000
 A4X  C13  C12  C10  113.25  3.000
 A4X  H17  C13  C15  107.89  3.000
 A4X  H17  C13  N5   107.91  3.000
 A4X  C15  C13  N5   112.50  3.000
 A4X  H17  C13  C12  108.26  3.000
 A4X  C15  C13  C12  110.36  3.000
 A4X  N5   C13  C12  109.78  3.000
 A4X  C1   N1   C7   125.74  3.000
 A4X  C1   N1   C4   129.20  3.000
 A4X  C7   N1   C4   105.05  3.000
 A4X  C2   N2   C3   101.80  3.000
 A4X  C2   N2   C10  114.33  3.000
 A4X  C3   N2   C10  113.09  3.000
 A4X  H19  C3   N2   110.22  3.000
 A4X  H19  C3   C9   112.20  3.000
 A4X  N2   C3   C9   105.43  3.000
 A4X  H19  C3   C6   108.93  3.000
 A4X  N2   C3   C6   107.66  3.000
 A4X  C9   C3   C6   112.26  3.000
 A4X  N4   N3   C4   108.28  3.000
 A4X  H21  C21  H20  106.67  3.000
 A4X  H21  C21  C17  110.47  3.000
 A4X  H20  C21  C17  109.85  3.000
 A4X  H21  C21  C23  108.87  3.000
 A4X  H20  C21  C23  109.85  3.000
 A4X  C17  C21  C23  111.03  3.000
 A4X  H23  C23  H22  107.20  3.000
 A4X  H23  C23  C18  109.92  3.000
 A4X  H22  C23  C18  108.09  3.000
 A4X  H23  C23  C21  110.54  3.000
 A4X  H22  C23  C21  109.88  3.000
 A4X  C18  C23  C21  111.10  3.000
 A4X  C24  C18  F2   109.82  3.000
 A4X  C24  C18  F1   109.26  3.000
 A4X  F2   C18  F1   104.89  3.000
 A4X  C24  C18  C23  113.22  3.000
 A4X  F2   C18  C23  110.00  3.000
 A4X  F1   C18  C23  109.32  3.000
 A4X  H25  C24  H24  107.32  3.000
 A4X  H25  C24  C22  110.63  3.000
 A4X  H24  C24  C22  109.33  3.000
 A4X  H25  C24  C18  110.01  3.000
 A4X  H24  C24  C18  108.11  3.000
 A4X  C22  C24  C18  111.31  3.000
 A4X  H27  C22  H26  106.75  3.000
 A4X  H27  C22  C17  109.53  3.000
 A4X  H26  C22  C17  110.91  3.000
 A4X  H27  C22  C24  110.27  3.000
 A4X  H26  C22  C24  108.25  3.000
 A4X  C17  C22  C24  111.04  3.000
 A4X  H28  C17  C16  107.94  3.000
 A4X  H28  C17  C22  107.70  3.000
 A4X  C16  C17  C22  110.36  3.000
 A4X  H28  C17  C21  108.54  3.000
 A4X  C16  C17  C21  111.70  3.000
 A4X  C22  C17  C21  110.46  3.000
 A4X  H29  N5   C16  118.84  3.000
 A4X  H29  N5   C13  118.21  3.000
 A4X  C16  N5   C13  122.83  3.000
 A4X  C26  C15  C25  111.81  3.000
 A4X  C26  C15  C13  125.57  3.000
 A4X  C25  C15  C13  122.59  3.000
 A4X  H30  C25  C27  123.40  3.000
 A4X  H30  C25  C15  123.59  3.000
 A4X  C27  C25  C15  113.01  3.000
 A4X  H31  C27  S1   120.63  3.000
 A4X  H31  C27  C25  128.02  3.000
 A4X  S1   C27  C25  111.35  3.000
 A4X  C26  S1   C27   91.90  3.000
 A4X  H33  C26  S1   119.96  3.000
 A4X  H33  C26  C15  128.12  3.000
 A4X  S1   C26  C15  111.92  3.000
 A4X  H35  C2   N2   111.11  3.000
 A4X  H35  C2   C8   112.13  3.000
 A4X  N2   C2   C8   105.41  3.000
 A4X  H35  C2   C5   108.47  3.000
 A4X  N2   C2   C5   107.19  3.000
 A4X  C8   C2   C5   112.41  3.000
 A4X  H36  C1   N1   105.08  3.000
 A4X  H36  C1   C6   106.63  3.000
 A4X  N1   C1   C6   112.51  3.000
 A4X  H36  C1   C5   106.74  3.000
 A4X  N1   C1   C5   111.88  3.000
 A4X  C6   C1   C5   113.33  3.000
 A4X  N3   N4   C7   107.79  3.000
 A4X  H39  C20  H38  107.99  3.000
 A4X  H39  C20  H37  108.13  3.000
 A4X  H38  C20  H37  107.92  3.000
 A4X  H39  C20  C11  111.06  3.000
 A4X  H38  C20  C11  111.54  3.000
 A4X  H37  C20  C11  110.07  3.000
 A4X  H42  C19  H41  108.10  3.000
 A4X  H42  C19  H40  107.97  3.000
 A4X  H41  C19  H40  107.84  3.000
 A4X  H42  C19  C11  111.10  3.000
 A4X  H41  C19  C11  110.04  3.000
 A4X  H40  C19  C11  111.65  3.000
 A4X  H14  C10  H13  105.87  3.000
 A4X  H14  C10  N2   113.22  3.000
 A4X  H13  C10  N2   107.39  3.000
 A4X  H14  C10  C12  110.36  3.000
 A4X  H13  C10  C12  108.23  3.000
 A4X  N2   C10  C12  111.45  3.000
 A4X  N5   C16  O1   122.20  3.000
 A4X  N5   C16  C17  114.74  3.000
 A4X  O1   C16  C17  123.06  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
 A4X  CONST_01  N4   C7   N1   C4      0.00   0.0  0
 A4X  CONST_02  C7   N4   N3   C4      0.00   0.0  0
 A4X  CONST_03  N3   C4   N1   C7      0.00   0.0  0
 A4X  CONST_04  N4   N3   C4   N1      0.00   0.0  0
 A4X  CONST_05  N3   N4   C7   N1      0.00   0.0  0
 A4X  CONST_06  S1   C27  C25  C15     0.00   0.0  0
 A4X  CONST_07  C27  S1   C26  C15     0.00   0.0  0
 A4X  CONST_08  S1   C26  C15  C25     0.00   0.0  0
 A4X  CONST_09  C26  S1   C27  C25     0.00   0.0  0
 A4X  CONST_10  C26  C15  C25  C27     0.00   0.0  0
 A4X  CONST_11  C1   N1   C4   N3    180.00   0.0  0
 A4X  CONST_12  N4   C7   N1   C1    180.00   0.0  0
 A4X  CONST_13  C14  C7   N1   C4    180.00   0.0  0
 A4X  CONST_14  C1   N1   C7   C14     0.00   0.0  0
 A4X  CONST_15  N3   N4   C7   C14   180.00   0.0  0
 A4X  CONST_16  C7   N1   C4   C11   180.00   0.0  0
 A4X  CONST_17  C1   N1   C4   C11     0.00   0.0  0
 A4X  CONST_18  N4   N3   C4   C11   180.00   0.0  0
 A4X  CONST_19  C27  C25  C15  C13   180.00   0.0  0
 A4X  CONST_20  S1   C26  C15  C13   180.00   0.0  0
 A4X  CONST_21  H31  C27  C25  C15   180.00   0.0  0
 A4X  CONST_22  H33  C26  C15  C25   180.00   0.0  0
 A4X  CONST_23  H30  C25  C27  S1    180.00   0.0  0
 A4X  CONST_24  C17  C16  N5   C13   180.00   0.0  0
 A4X  CONST_25  H29  N5   C16  C17     0.00   0.0  0
 A4X  CONST_26  O1   C16  N5   C13     0.00   0.0  0
 A4X  Var_01    C2   C8   C9   C3     -0.23  30.0  3
 A4X  Var_02    C24  C18  C23  C21    53.86  30.0  1
 A4X  Var_03    C22  C24  C18  C23   -53.51  30.0  1
 A4X  Var_04    C17  C21  C23  C18   -55.24  30.0  1
 A4X  Var_05    C17  C22  C24  C18    54.26  30.0  1
 A4X  Var_06    C3   N2   C10  C12   171.21  30.0  3
 A4X  Var_07    C20  C11  C4   N1    117.10  30.0  2
 A4X  Var_08    H1   C14  C7   N1     59.26  30.0  2
 A4X  Var_09    N2   C10  C12  C13  -171.18  30.0  1
 A4X  Var_10    H37  C20  C11  C4   -178.08  30.0  3
 A4X  Var_11    H40  C19  C11  C4     59.74  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
 A4X  chir_01  C13  C12  N5   C15  positiv
 A4X  chir_02  C3   N2   C6   C9   positiv
 A4X  chir_03  C17  C21  C22  C16  negativ
 A4X  chir_04  C2   C5   C8   N2   negativ
 A4X  chir_05  C1   N1   C5   C6   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
 A4X  plan-1  C4   0.020
 A4X  plan-1  C14  0.020
 A4X  plan-1  C11  0.020
 A4X  plan-1  C7   0.020
 A4X  plan-1  N1   0.020
 A4X  plan-1  N3   0.020
 A4X  plan-1  C1   0.020
 A4X  plan-1  N4   0.020
 A4X  plan-2  C13  0.020
 A4X  plan-2  C15  0.020
 A4X  plan-2  C25  0.020
 A4X  plan-2  C27  0.020
 A4X  plan-2  S1   0.020
 A4X  plan-2  C26  0.020
 A4X  plan-2  H30  0.020
 A4X  plan-2  H31  0.020
 A4X  plan-2  H33  0.020
 A4X  plan-3  C13  0.020
 A4X  plan-3  C17  0.020
 A4X  plan-3  O1   0.020
 A4X  plan-3  N5   0.020
 A4X  plan-3  H29  0.020
 A4X  plan-3  C16  0.020

