# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 15:17:32 2020
#   Inital geometry file: a 182 line input string
#   Ligand name: N-[(2R)-3-(4-{[3-(4-chlorophenyl)propanoyl]amino}phenyl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-4-methylpentanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CCC(=O)N[C@H](Cc1ccc(NC(=O)CCc2ccc(Cl)cc2)cc1)C(=O)N3CCC(C)CC3
#
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
 92A  92A  N-[(2R)-3-(4-{[3-(4-chlorophenyl)propanoyl]amino}phenyl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-4-methylpentanamide  ligand  77  37  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_92A
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
 92A  C4   C   CH2   0  -0.398  -3.0566   4.1676   0.7977
 92A  C5   C   CH2   0  -0.592  -3.4498   3.3104  -0.3993
 92A  C6   C   C     0   0.573  -3.8161   1.8965  -0.0119
 92A  C13  C   CR16  0  -0.292  -1.0138  -1.9150  -0.2187
 92A  C15  C   CR6   0   0.355   1.2234  -1.1974  -0.7897
 92A  C17  C   C     0   0.560   3.6385  -0.6357  -1.0434
 92A  C20  C   CH2   0  -0.505   6.0112   0.1177  -0.5700
 92A  C21  C   CR6   0   0.134   7.3433  -0.3137  -0.0240
 92A  C22  C   CR16  0  -0.311   8.2341  -1.0359  -0.8145
 92A  C24  C   CR6   0  -0.058   9.7848  -1.1784   0.9983
 92A  C26  C   CR16  0  -0.195   8.9205  -0.4620   1.8102
 92A  C28  C   CR16  0  -0.300   0.7113  -0.5688  -1.9238
 92A  C30  C   C     0   0.561  -5.3215  -0.5548  -1.0390
 92A  N32  N   NT    0  -0.448  -5.9773  -1.6287  -0.5595
 92A  C38  C   CH2   0  -0.322  -7.4046  -1.7884  -0.7974
 92A  C37  C   CH2   0  -0.413  -8.1885  -1.5534   0.4885
 92A  C35  C   CH1   0  -0.245  -7.7019  -2.4653   1.6143
 92A  C36  C   CH3   0  -0.652  -8.4264  -2.1862   2.9225
 92A  C34  C   CH2   0  -0.402  -6.1873  -2.3371   1.7695
 92A  C33  C   CH2   0  -0.335  -5.4766  -2.5588   0.4408
 92A  C9   C   CH1   0  -0.196  -3.8256  -0.4246  -0.7095
 92A  N8   N   NH1   0  -0.633  -3.4016   0.9382  -0.8633
 92A  O7   O   O     0  -0.495  -4.4472   1.6312   1.0015
 92A  C2   C   CH1   0  -0.234  -2.6432   5.5930   0.4261
 92A  C3   C   CH3   0  -0.660  -3.7916   6.3820  -0.1959
 92A  C1   C   CH3   0  -0.652  -2.0979   6.3129   1.6555
 92A  C11  C   CH2   0  -0.567  -3.0120  -1.3365  -1.6392
 92A  C12  C   CR6   0   0.150  -1.5385  -1.2917  -1.3492
 92A  C29  C   CR16  0  -0.320  -0.6521  -0.6252  -2.1843
 92A  C14  C   CR16  0  -0.333   0.3388  -1.8693   0.0596
 92A  O18  O   O     0  -0.470   3.5490   0.0894  -2.0181
 92A  C19  C   CH2   0  -0.587   4.9711  -0.9903  -0.4172
 92A  C27  C   CR16  0  -0.315   7.7057  -0.0366   1.2911
 92A  CL1  CL  CL    0  -0.135  11.3090  -1.7136   1.6327
 92A  C23  C   CR16  0  -0.196   9.4525  -1.4712  -0.3153
 92A  H1   H   HCH2  0   0.219  -3.8845   4.2099   1.5111
 92A  H2   H   HCH2  0   0.227  -2.2240   3.6861   1.3198
 92A  H3   H   HCH2  0   0.270  -4.3252   3.7341  -0.9021
 92A  H4   H   HCH2  0   0.247  -2.6457   3.3091  -1.1399
 92A  H5   H   HCR6  0   0.254  -1.6666  -2.4557   0.4574
 92A  H6   H   HCH2  0   0.257   5.6698   1.0149  -0.0495
 92A  H7   H   HCH2  0   0.257   6.1122   0.3797  -1.6237
 92A  H8   H   HCR6  0   0.260   7.9784  -1.2635  -1.8426
 92A  H9   H   HCR6  0   0.278   9.1871  -0.2336   2.8333
 92A  H10  H   HCR6  0   0.279   1.3548  -0.0411  -2.6076
 92A  H11  H   HCH2  0   0.264  -7.7215  -1.1102  -1.5847
 92A  H12  H   HCH2  0   0.240  -7.5754  -2.8093  -1.1547
 92A  H13  H   HCH2  0   0.220  -8.0845  -0.5048   0.7886
 92A  H14  H   HCH2  0   0.235  -9.2510  -1.7261   0.2969
 92A  H15  H   HCH1  0   0.217  -7.9147  -3.5003   1.3161
 92A  H16  H   HCH3  0   0.227  -9.5049  -2.3117   2.8129
 92A  H17  H   HCH3  0   0.226  -8.0917  -2.8617   3.7120
 92A  H18  H   HCH3  0   0.216  -8.2432  -1.1642   3.2627
 92A  H19  H   HCH2  0   0.220  -5.9354  -1.3398   2.1471
 92A  H20  H   HCH2  0   0.237  -5.8181  -3.0601   2.5013
 92A  H21  H   HCH2  0   0.250  -5.6676  -3.5751   0.0820
 92A  H22  H   HCH2  0   0.260  -4.4001  -2.4757   0.5604
 92A  H23  H   HCH1  0   0.278  -3.6396  -0.7087   0.3274
 92A  H24  H   HNH1  0   0.396  -3.0126   1.2206  -1.7489
 92A  H25  H   HCH1  0   0.213  -1.8350   5.5288  -0.3126
 92A  H26  H   HCH3  0   0.213  -4.6404   6.4409   0.4904
 92A  H27  H   HCH3  0   0.228  -3.4836   7.4023  -0.4299
 92A  H28  H   HCH3  0   0.229  -4.1458   5.9316  -1.1240
 92A  H29  H   HCH3  0   0.224  -1.2440   5.7810   2.0788
 92A  H30  H   HCH3  0   0.225  -1.7707   7.3251   1.4121
 92A  H31  H   HCH3  0   0.213  -2.8602   6.3897   2.4350
 92A  H32  H   HCH2  0   0.281  -3.3787  -2.3601  -1.5355
 92A  H33  H   HCH2  0   0.276  -3.2013  -1.0472  -2.6763
 92A  H34  H   HCR6  0   0.252  -1.0218  -0.1413  -3.0811
 92A  H35  H   HCR6  0   0.270   0.7168  -2.3653   0.9461
 92A  H36  H   HNH1  0   0.415   2.7865  -1.7751   0.3814
 92A  H37  H   HCH2  0   0.270   4.8470  -1.2480   0.6371
 92A  H38  H   HCH2  0   0.288   5.3266  -1.9004  -0.9126
 92A  H39  H   HCR6  0   0.259   7.0343   0.5288   1.9261
 92A  H40  H   HCR6  0   0.278  10.1334  -2.0287  -0.9442
 92A  N16  N   NH1   0  -0.748   2.5760  -1.2231  -0.4362
 92A  O31  O   O     0  -0.496  -5.8480   0.2754  -1.7656

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
 92A  O31  C30  double    1.222  0.020  1.222
 92A  C38  C37  single    1.524  0.020  1.524
 92A  C38  N32  single    1.456  0.020  1.456
 92A  C37  C35  single    1.528  0.020  1.528
 92A  C13  C14  aromatic  1.382  0.020  1.382
 92A  C13  C12  aromatic  1.394  0.020  1.394
 92A  C30  N32  single    1.346  0.020  1.346
 92A  C30  C9   single    1.537  0.020  1.537
 92A  O18  C17  double    1.218  0.020  1.218
 92A  C14  C15  aromatic  1.398  0.020  1.398
 92A  C27  C26  aromatic  1.388  0.020  1.388
 92A  C27  C21  aromatic  1.392  0.020  1.392
 92A  C5   C6   single    1.511  0.020  1.511
 92A  C5   C4   single    1.524  0.020  1.524
 92A  N32  C33  single    1.455  0.020  1.455
 92A  C26  C24  aromatic  1.385  0.020  1.385
 92A  C20  C21  single    1.503  0.020  1.503
 92A  C20  C19  single    1.527  0.020  1.527
 92A  C11  C9   single    1.536  0.020  1.536
 92A  C11  C12  single    1.502  0.020  1.502
 92A  N8   C6   single    1.347  0.020  1.347
 92A  N8   C9   single    1.436  0.020  1.436
 92A  C6   O7   double    1.223  0.020  1.223
 92A  C21  C22  aromatic  1.393  0.020  1.393
 92A  C12  C29  aromatic  1.388  0.020  1.388
 92A  C35  C36  single    1.521  0.020  1.521
 92A  C35  C34  single    1.528  0.020  1.528
 92A  C17  C19  single    1.514  0.020  1.514
 92A  C17  N16  single    1.357  0.020  1.357
 92A  C3   C2   single    1.526  0.020  1.526
 92A  C24  CL1  single    1.736  0.020  1.736
 92A  C24  C23  aromatic  1.386  0.020  1.386
 92A  C15  N16  single    1.398  0.020  1.398
 92A  C15  C28  aromatic  1.394  0.020  1.394
 92A  C2   C4   single    1.530  0.020  1.530
 92A  C2   C1   single    1.525  0.020  1.525
 92A  C22  C23  aromatic  1.387  0.020  1.387
 92A  C33  C34  single    1.523  0.020  1.523
 92A  C29  C28  aromatic  1.389  0.020  1.389
 92A  C4   H1   single    0.970  0.020  1.090
 92A  C4   H2   single    0.970  0.020  1.090
 92A  C5   H3   single    0.970  0.020  1.090
 92A  C5   H4   single    0.970  0.020  1.090
 92A  C13  H5   single    0.930  0.020  1.080
 92A  C20  H6   single    0.970  0.020  1.090
 92A  C20  H7   single    0.970  0.020  1.090
 92A  C22  H8   single    0.930  0.020  1.080
 92A  C26  H9   single    0.930  0.020  1.080
 92A  C28  H10  single    0.930  0.020  1.080
 92A  C38  H11  single    0.970  0.020  1.090
 92A  C38  H12  single    0.970  0.020  1.090
 92A  C37  H13  single    0.970  0.020  1.090
 92A  C37  H14  single    0.970  0.020  1.090
 92A  C35  H15  single    0.970  0.020  1.090
 92A  C36  H16  single    0.970  0.020  1.090
 92A  C36  H17  single    0.970  0.020  1.090
 92A  C36  H18  single    0.970  0.020  1.090
 92A  C34  H19  single    0.970  0.020  1.090
 92A  C34  H20  single    0.970  0.020  1.090
 92A  C33  H21  single    0.970  0.020  1.090
 92A  C33  H22  single    0.970  0.020  1.090
 92A  C9   H23  single    0.970  0.020  1.090
 92A  N8   H24  single    0.860  0.020  1.020
 92A  C2   H25  single    0.970  0.020  1.090
 92A  C3   H26  single    0.970  0.020  1.090
 92A  C3   H27  single    0.970  0.020  1.090
 92A  C3   H28  single    0.970  0.020  1.090
 92A  C1   H29  single    0.970  0.020  1.090
 92A  C1   H30  single    0.970  0.020  1.090
 92A  C1   H31  single    0.970  0.020  1.090
 92A  C11  H32  single    0.970  0.020  1.090
 92A  C11  H33  single    0.970  0.020  1.090
 92A  C29  H34  single    0.930  0.020  1.080
 92A  C14  H35  single    0.930  0.020  1.080
 92A  N16  H36  single    0.860  0.020  1.020
 92A  C19  H37  single    0.970  0.020  1.090
 92A  C19  H38  single    0.970  0.020  1.090
 92A  C27  H39  single    0.930  0.020  1.080
 92A  C23  H40  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
 92A  H2   C4   H1   106.36  3.000
 92A  H2   C4   C2   108.67  3.000
 92A  H1   C4   C2   109.09  3.000
 92A  H2   C4   C5   108.88  3.000
 92A  H1   C4   C5   109.80  3.000
 92A  C2   C4   C5   113.77  3.000
 92A  H4   C5   H3   106.11  3.000
 92A  H4   C5   C6   110.54  3.000
 92A  H3   C5   C6   106.62  3.000
 92A  H4   C5   C4   110.06  3.000
 92A  H3   C5   C4   110.44  3.000
 92A  C6   C5   C4   112.80  3.000
 92A  O7   C6   N8   121.88  3.000
 92A  O7   C6   C5   122.72  3.000
 92A  N8   C6   C5   115.40  3.000
 92A  H5   C13  C14  118.70  3.000
 92A  H5   C13  C12  120.15  3.000
 92A  C14  C13  C12  121.15  3.000
 92A  N16  C15  C14  116.72  3.000
 92A  N16  C15  C28  124.70  3.000
 92A  C14  C15  C28  118.58  3.000
 92A  C19  C17  O18  122.33  3.000
 92A  C19  C17  N16  113.73  3.000
 92A  O18  C17  N16  123.92  3.000
 92A  H7   C20  H6   106.99  3.000
 92A  H7   C20  C19  109.51  3.000
 92A  H6   C20  C19  109.60  3.000
 92A  H7   C20  C21  109.75  3.000
 92A  H6   C20  C21  109.87  3.000
 92A  C19  C20  C21  111.04  3.000
 92A  C27  C21  C22  118.22  3.000
 92A  C22  C21  C20  120.63  3.000
 92A  C27  C21  C20  121.12  3.000
 92A  H8   C22  C23  118.87  3.000
 92A  H8   C22  C21  119.77  3.000
 92A  C23  C22  C21  121.36  3.000
 92A  C23  C24  CL1  119.46  3.000
 92A  C23  C24  C26  121.00  3.000
 92A  CL1  C24  C26  119.54  3.000
 92A  H9   C26  C27  120.32  3.000
 92A  H9   C26  C24  120.65  3.000
 92A  C27  C26  C24  119.03  3.000
 92A  H10  C28  C29  119.15  3.000
 92A  H10  C28  C15  121.19  3.000
 92A  C29  C28  C15  119.65  3.000
 92A  C9   C30  N32  117.72  3.000
 92A  C9   C30  O31  119.27  3.000
 92A  N32  C30  O31  122.92  3.000
 92A  C33  N32  C38  112.31  3.000
 92A  C33  N32  C30  125.95  3.000
 92A  C38  N32  C30  120.45  3.000
 92A  H12  C38  H11  107.46  3.000
 92A  H12  C38  C37  109.80  3.000
 92A  H11  C38  C37  111.41  3.000
 92A  H12  C38  N32  107.97  3.000
 92A  H11  C38  N32  109.63  3.000
 92A  C37  C38  N32  110.46  3.000
 92A  H14  C37  H13  106.95  3.000
 92A  H14  C37  C35  110.13  3.000
 92A  H13  C37  C35  109.82  3.000
 92A  H14  C37  C38  109.12  3.000
 92A  H13  C37  C38  109.26  3.000
 92A  C35  C37  C38  111.45  3.000
 92A  H15  C35  C34  107.39  3.000
 92A  H15  C35  C36  108.32  3.000
 92A  C34  C35  C36  111.68  3.000
 92A  H15  C35  C37  107.49  3.000
 92A  C34  C35  C37  109.90  3.000
 92A  C36  C35  C37  111.86  3.000
 92A  H18  C36  H17  107.59  3.000
 92A  H18  C36  H16  107.73  3.000
 92A  H17  C36  H16  107.72  3.000
 92A  H18  C36  C35  111.07  3.000
 92A  H17  C36  C35  111.25  3.000
 92A  H16  C36  C35  111.30  3.000
 92A  H20  C34  H19  107.07  3.000
 92A  H20  C34  C33  109.28  3.000
 92A  H19  C34  C33  109.02  3.000
 92A  H20  C34  C35  110.33  3.000
 92A  H19  C34  C35  109.83  3.000
 92A  C33  C34  C35  111.21  3.000
 92A  H22  C33  H21  106.26  3.000
 92A  H22  C33  C34  110.80  3.000
 92A  H21  C33  C34  109.86  3.000
 92A  H22  C33  N32  111.58  3.000
 92A  H21  C33  N32  107.95  3.000
 92A  C34  C33  N32  110.26  3.000
 92A  H23  C9   C11  109.29  3.000
 92A  H23  C9   N8   107.38  3.000
 92A  C11  C9   N8   110.02  3.000
 92A  H23  C9   C30  110.33  3.000
 92A  N8   C9   C30  110.17  3.000
 92A  C11  C9   C30  109.60  3.000
 92A  H24  N8   C9   118.31  3.000
 92A  H24  N8   C6   118.35  3.000
 92A  C9   N8   C6   121.11  3.000
 92A  H25  C2   C1   107.88  3.000
 92A  H25  C2   C3   108.08  3.000
 92A  C1   C2   C3   110.70  3.000
 92A  H25  C2   C4   107.95  3.000
 92A  C1   C2   C4   109.91  3.000
 92A  C3   C2   C4   112.17  3.000
 92A  H28  C3   H27  107.17  3.000
 92A  H28  C3   H26  107.72  3.000
 92A  H27  C3   H26  107.66  3.000
 92A  H28  C3   C2   112.20  3.000
 92A  H27  C3   C2   111.00  3.000
 92A  H26  C3   C2   110.87  3.000
 92A  H31  C1   H30  107.64  3.000
 92A  H31  C1   H29  107.66  3.000
 92A  H30  C1   H29  107.69  3.000
 92A  H31  C1   C2   111.02  3.000
 92A  H30  C1   C2   111.42  3.000
 92A  H29  C1   C2   111.23  3.000
 92A  H33  C11  H32  106.26  3.000
 92A  H33  C11  C12  110.18  3.000
 92A  H32  C11  C12  109.81  3.000
 92A  H33  C11  C9   108.99  3.000
 92A  H32  C11  C9   108.73  3.000
 92A  C12  C11  C9   112.65  3.000
 92A  C29  C12  C11  121.63  3.000
 92A  C29  C12  C13  117.54  3.000
 92A  C11  C12  C13  120.83  3.000
 92A  H34  C29  C12  119.62  3.000
 92A  H34  C29  C28  118.14  3.000
 92A  C12  C29  C28  122.23  3.000
 92A  H35  C14  C15  119.74  3.000
 92A  H35  C14  C13  119.41  3.000
 92A  C15  C14  C13  120.85  3.000
 92A  H38  C19  H37  106.10  3.000
 92A  H38  C19  C20  109.66  3.000
 92A  H37  C19  C20  110.18  3.000
 92A  H38  C19  C17  107.05  3.000
 92A  H37  C19  C17  110.76  3.000
 92A  C20  C19  C17  112.83  3.000
 92A  H39  C27  C26  118.89  3.000
 92A  H39  C27  C21  119.76  3.000
 92A  C26  C27  C21  121.35  3.000
 92A  H40  C23  C24  120.59  3.000
 92A  H40  C23  C22  120.37  3.000
 92A  C24  C23  C22  119.04  3.000
 92A  H36  N16  C17  115.85  3.000
 92A  H36  N16  C15  114.64  3.000
 92A  C17  N16  C15  129.50  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
 92A  CONST_01  C28  C15  C14  C13     0.00   0.0  0
 92A  CONST_02  C28  C29  C12  C13     0.00   0.0  0
 92A  CONST_03  C12  C13  C14  C15     0.00   0.0  0
 92A  CONST_04  C12  C29  C28  C15     0.00   0.0  0
 92A  CONST_05  C24  C26  C27  C21     0.00   0.0  0
 92A  CONST_06  C24  C23  C22  C21     0.00   0.0  0
 92A  CONST_07  C26  C27  C21  C22     0.00   0.0  0
 92A  CONST_08  C26  C24  C23  C22     0.00   0.0  0
 92A  CONST_09  C14  C13  C12  C29     0.00   0.0  0
 92A  CONST_10  C14  C15  C28  C29     0.00   0.0  0
 92A  CONST_11  C23  C24  C26  C27     0.00   0.0  0
 92A  CONST_12  C23  C22  C21  C27     0.00   0.0  0
 92A  CONST_13  N16  C15  C14  C13   180.00   0.0  0
 92A  CONST_14  C26  C27  C21  C20   180.00   0.0  0
 92A  CONST_15  C23  C22  C21  C20   180.00   0.0  0
 92A  CONST_16  CL1  C24  C23  C22   180.00   0.0  0
 92A  CONST_17  C11  C12  C29  C28   180.00   0.0  0
 92A  CONST_18  C14  C13  C12  C11   180.00   0.0  0
 92A  CONST_19  N16  C15  C28  C29   180.00   0.0  0
 92A  CONST_20  CL1  C24  C26  C27   180.00   0.0  0
 92A  CONST_21  H34  C29  C12  C13   180.00   0.0  0
 92A  CONST_22  H5   C13  C14  C15   180.00   0.0  0
 92A  CONST_23  H9   C26  C27  C21   180.00   0.0  0
 92A  CONST_24  H40  C23  C22  C21   180.00   0.0  0
 92A  CONST_25  H39  C27  C21  C22   180.00   0.0  0
 92A  CONST_26  H8   C22  C23  C24   180.00   0.0  0
 92A  CONST_27  H35  C14  C15  C28   180.00   0.0  0
 92A  CONST_28  H10  C28  C29  C12   180.00   0.0  0
 92A  CONST_29  C38  N32  C30  O31     0.00   0.0  0
 92A  CONST_30  C33  N32  C30  O31   180.00   0.0  0
 92A  CONST_31  C9   C30  N32  C38   180.00   0.0  0
 92A  CONST_32  C9   C30  N32  C33     0.00   0.0  0
 92A  CONST_33  C14  C15  N16  C17   180.00   0.0  0
 92A  CONST_34  C28  C15  N16  C17     0.00   0.0  0
 92A  CONST_35  H36  N16  C15  C28   180.00   0.0  0
 92A  CONST_36  O18  C17  N16  C15     0.00   0.0  0
 92A  CONST_37  C19  C17  N16  C15   180.00   0.0  0
 92A  CONST_38  C9   N8   C6   C5    180.00   0.0  0
 92A  CONST_39  O7   C6   N8   C9      0.00   0.0  0
 92A  CONST_40  H24  N8   C6   C5      0.00   0.0  0
 92A  Var_01    C35  C37  C38  N32   -55.43  30.0  1
 92A  Var_02    C35  C34  C33  N32    56.52  30.0  1
 92A  Var_03    C34  C33  N32  C38   -60.27  30.0  1
 92A  Var_04    C33  N32  C38  C37    59.71  30.0  1
 92A  Var_05    C9   C11  C12  C13    73.62  30.0  3
 92A  Var_06    C19  C20  C21  C22    85.23  30.0  2
 92A  Var_07    C21  C20  C19  C17  -175.91  30.0  1
 92A  Var_08    N8   C6   C5   C4   -141.42  30.0  3
 92A  Var_09    C3   C2   C4   C5     63.69  30.0  2
 92A  Var_10    C2   C4   C5   C6    178.36  30.0  3
 92A  Var_11    O18  C17  C19  C20    30.74  30.0  3
 92A  Var_12    H26  C3   C2   C4     58.93  30.0  3
 92A  Var_13    H29  C1   C2   C4     58.33  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
 92A  chir_01  C35  C37  C36  C34  positiv
 92A  chir_02  C9   N8   C30  C11  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
 92A  plan-1  C13  0.020
 92A  plan-1  C15  0.020
 92A  plan-1  C28  0.020
 92A  plan-1  C11  0.020
 92A  plan-1  C12  0.020
 92A  plan-1  C29  0.020
 92A  plan-1  C14  0.020
 92A  plan-1  H5   0.020
 92A  plan-1  H10  0.020
 92A  plan-1  H34  0.020
 92A  plan-1  H35  0.020
 92A  plan-1  N16  0.020
 92A  plan-2  C20  0.020
 92A  plan-2  C21  0.020
 92A  plan-2  C22  0.020
 92A  plan-2  C24  0.020
 92A  plan-2  C26  0.020
 92A  plan-2  C27  0.020
 92A  plan-2  CL1  0.020
 92A  plan-2  C23  0.020
 92A  plan-2  H8   0.020
 92A  plan-2  H9   0.020
 92A  plan-2  H39  0.020
 92A  plan-2  H40  0.020
 92A  plan-3  C15  0.020
 92A  plan-3  C17  0.020
 92A  plan-3  O18  0.020
 92A  plan-3  C19  0.020
 92A  plan-3  H36  0.020
 92A  plan-3  N16  0.020
 92A  plan-4  C30  0.020
 92A  plan-4  N32  0.020
 92A  plan-4  C38  0.020
 92A  plan-4  C33  0.020
 92A  plan-4  C9   0.020
 92A  plan-4  O31  0.020
 92A  plan-5  C5   0.020
 92A  plan-5  C6   0.020
 92A  plan-5  C9   0.020
 92A  plan-5  N8   0.020
 92A  plan-5  O7   0.020
 92A  plan-5  H24  0.020

