# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 00:57:53 2022
#   Inital geometry file: a 150 line input string
#   Ligand name: N-(4-tert-butylphenyl)-2-chloro-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)c1ccc(cc1)N([C@@H](C(=O)NC2CCCCC2)c3cccnc3)C(=O)CCl
#
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
 C7A  C7A  "N-(4-tert-butylphenyl)-2-chloro-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]acetamide"
  ligand  63  31  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_C7A
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
 C7A  C1   C   CH3   0  -0.664  -17.8525  -16.8888  -2.2651
 C7A  C2   C   CT    0  -0.173  -17.8234  -16.2552  -0.8739
 C7A  C3   C   CH3   0  -0.630  -18.8423  -16.9869   0.0094
 C7A  C4   C   CH3   0  -0.637  -18.2290  -14.7817  -1.0093
 C7A  C5   C   CR6   0   0.205  -16.4447  -16.3335  -0.2278
 C7A  C6   C   CR16  0  -0.305  -16.2473  -15.8113   1.0529
 C7A  C7   C   CR16  0  -0.230  -15.0087  -15.8462   1.6693
 C7A  C8   C   CR6   0   0.182  -13.9207  -16.4126   1.0164
 C7A  N1   N   NT    0  -0.555  -12.6329  -16.4582   1.6328
 C7A  C9   C   C     0   0.548  -12.1657  -17.5872   2.2323
 C7A  O1   O   O     0  -0.438  -11.0422  -17.6670   2.6792
 C7A  C10  C   CH2   0  -0.598  -13.1693  -18.7295   2.3195
 C7A  C11  C   CH1   0  -0.225  -11.7100  -15.3281   1.5322
 C7A  C12  C   C     0   0.530  -12.1452  -14.4180   0.3681
 C7A  O2   O   O     0  -0.471  -11.8362  -14.7170  -0.7740
 C7A  N2   N   NH1   0  -0.620  -12.8438  -13.3313   0.7050
 C7A  C13  C   CH1   0  -0.065  -13.4069  -12.3927  -0.2483
 C7A  C14  C   CH2   0  -0.440  -13.3570  -10.9807   0.3287
 C7A  C15  C   CH2   0  -0.436  -13.9698   -9.9719  -0.6375
 C7A  C16  C   CH2   0  -0.429  -15.3949  -10.3594  -1.0173
 C7A  C17  C   CH2   0  -0.443  -15.4389  -11.7695  -1.5965
 C7A  C18  C   CH2   0  -0.421  -14.8353  -12.7797  -0.6273
 C7A  C19  C   CR6   0  -0.025  -11.5040  -14.5916   2.8362
 C7A  C20  C   CR16  0  -0.160  -10.4914  -13.6386   2.9131
 C7A  C21  C   CR16  0  -0.317  -10.2879  -12.9543   4.0965
 C7A  C22  C   CR16  0  -0.066  -11.1054  -13.2509   5.1787
 C7A  N3   N   N     0  -0.396  -12.0658  -14.1618   5.1269
 C7A  C23  C   CR16  0  -0.082  -12.2537  -14.8126   3.9834
 C7A  C24  C   CR16  0  -0.199  -14.0959  -16.9373  -0.2549
 C7A  C25  C   CR16  0  -0.343  -15.3433  -16.9003  -0.8634
 C7A  H1   H   HCH3  0   0.231  -17.5914  -17.9481  -2.2393
 C7A  H2   H   HCH3  0   0.239  -18.8594  -16.8100  -2.6769
 C7A  H3   H   HCH3  0   0.231  -17.1752  -16.3879  -2.9591
 C7A  H4   H   HCH3  0   0.230  -18.9083  -16.5529   1.0077
 C7A  H5   H   HCH3  0   0.228  -19.8363  -16.9312  -0.4386
 C7A  H6   H   HCH3  0   0.229  -18.5826  -18.0413   0.1185
 C7A  H7   H   HCH3  0   0.229  -18.2657  -14.2737  -0.0447
 C7A  H8   H   HCH3  0   0.236  -17.5281  -14.2391  -1.6466
 C7A  H9   H   HCH3  0   0.230  -19.2202  -14.7039  -1.4605
 C7A  H10  H   HCR6  0   0.256  -17.0726  -15.3592   1.5888
 C7A  H11  H   HCR6  0   0.262  -14.8969  -15.4322   2.6630
 C7A  H12  H   HCH2  0   0.320  -14.1058  -18.3973   2.7651
 C7A  H13  H   HCH2  0   0.325  -13.3909  -19.1285   1.3303
 C7A  H15  H   HCH1  0   0.303  -10.7365  -15.7202   1.2254
 C7A  H16  H   HNH1  0   0.406  -13.0966  -13.1998   1.6733
 C7A  H17  H   HCH1  0   0.240  -12.7827  -12.4228  -1.1450
 C7A  H18  H   HCH2  0   0.240  -12.3227  -10.7131   0.5582
 C7A  H19  H   HCH2  0   0.219  -13.9092  -10.9607   1.2756
 C7A  H20  H   HCH2  0   0.215  -13.3561   -9.9229  -1.5429
 C7A  H21  H   HCH2  0   0.233  -13.9489   -8.9750  -0.1923
 C7A  H22  H   HCH2  0   0.229  -15.8037   -9.6415  -1.7320
 C7A  H23  H   HCH2  0   0.211  -16.0318  -10.3151  -0.1275
 C7A  H24  H   HCH2  0   0.235  -16.4667  -12.0536  -1.8340
 C7A  H25  H   HCH2  0   0.213  -14.8844  -11.7917  -2.5407
 C7A  H26  H   HCH2  0   0.212  -15.4423  -12.8179   0.2838
 C7A  H27  H   HCH2  0   0.238  -14.8459  -13.7850  -1.0552
 C7A  H28  H   HCR6  0   0.275   -9.8648  -13.4337   2.0524
 C7A  H29  H   HCR6  0   0.274   -9.5110  -12.2075   4.1852
 C7A  H30  H   HCR6  0   0.266  -10.9739  -12.7345   6.1230
 C7A  H31  H   HCR6  0   0.256  -13.0462  -15.5520   3.9930
 C7A  H32  H   HCR6  0   0.266  -13.2559  -17.3816  -0.7736
 C7A  H33  H   HCR6  0   0.257  -15.4359  -17.3228  -1.8541
 C7A  CL1  CL  CL    0  -0.127  -12.5276  -20.0550   3.3126

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
 C7A  C1   C2   single    1.529  0.020  1.529
 C7A  C4   C2   single    1.534  0.020  1.534
 C7A  C17  C16  single    1.525  0.020  1.525
 C7A  C17  C18  single    1.525  0.020  1.525
 C7A  C2   C5   single    1.525  0.020  1.525
 C7A  C2   C3   single    1.534  0.020  1.534
 C7A  C25  C5   aromatic  1.392  0.020  1.392
 C7A  C25  C24  aromatic  1.388  0.020  1.388
 C7A  C16  C15  single    1.525  0.020  1.525
 C7A  O2   C12  double    1.220  0.020  1.220
 C7A  C15  C14  single    1.525  0.020  1.525
 C7A  C5   C6   aromatic  1.397  0.020  1.397
 C7A  C24  C8   aromatic  1.386  0.020  1.386
 C7A  C18  C13  single    1.528  0.020  1.528
 C7A  C13  C14  single    1.526  0.020  1.526
 C7A  C13  N2   single    1.451  0.020  1.451
 C7A  C12  N2   single    1.335  0.020  1.335
 C7A  C12  C11  single    1.540  0.020  1.540
 C7A  C6   C7   aromatic  1.384  0.020  1.384
 C7A  C8   C7   aromatic  1.390  0.020  1.390
 C7A  C8   N1   single    1.428  0.020  1.428
 C7A  C11  N1   single    1.463  0.020  1.463
 C7A  C11  C19  single    1.512  0.020  1.512
 C7A  N1   C9   single    1.361  0.020  1.361
 C7A  C9   C10  single    1.523  0.020  1.523
 C7A  C9   O1   double    1.212  0.020  1.212
 C7A  C19  C20  aromatic  1.393  0.020  1.393
 C7A  C19  C23  aromatic  1.388  0.020  1.388
 C7A  C20  C21  aromatic  1.382  0.020  1.382
 C7A  C23  N3   aromatic  1.329  0.020  1.329
 C7A  C21  C22  aromatic  1.388  0.020  1.388
 C7A  N3   C22  aromatic  1.325  0.020  1.325
 C7A  C1   H1   single    0.970  0.020  1.090
 C7A  C1   H2   single    0.970  0.020  1.090
 C7A  C1   H3   single    0.970  0.020  1.090
 C7A  C3   H4   single    0.970  0.020  1.090
 C7A  C3   H5   single    0.970  0.020  1.090
 C7A  C3   H6   single    0.970  0.020  1.090
 C7A  C4   H7   single    0.970  0.020  1.090
 C7A  C4   H8   single    0.970  0.020  1.090
 C7A  C4   H9   single    0.970  0.020  1.090
 C7A  C6   H10  single    0.930  0.020  1.080
 C7A  C7   H11  single    0.930  0.020  1.080
 C7A  C10  H12  single    0.970  0.020  1.090
 C7A  C10  H13  single    0.970  0.020  1.090
 C7A  C11  H15  single    0.970  0.020  1.090
 C7A  N2   H16  single    0.860  0.020  1.020
 C7A  C13  H17  single    0.970  0.020  1.090
 C7A  C14  H18  single    0.970  0.020  1.090
 C7A  C14  H19  single    0.970  0.020  1.090
 C7A  C15  H20  single    0.970  0.020  1.090
 C7A  C15  H21  single    0.970  0.020  1.090
 C7A  C16  H22  single    0.970  0.020  1.090
 C7A  C16  H23  single    0.970  0.020  1.090
 C7A  C17  H24  single    0.970  0.020  1.090
 C7A  C17  H25  single    0.970  0.020  1.090
 C7A  C18  H26  single    0.970  0.020  1.090
 C7A  C18  H27  single    0.970  0.020  1.090
 C7A  C20  H28  single    0.930  0.020  1.080
 C7A  C21  H29  single    0.930  0.020  1.080
 C7A  C22  H30  single    0.930  0.020  1.080
 C7A  C23  H31  single    0.930  0.020  1.080
 C7A  C24  H32  single    0.930  0.020  1.080
 C7A  C25  H33  single    0.930  0.020  1.080
 C7A  C10  CL1  single    1.776  0.020  1.776

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
 C7A  H3   C1   H2   107.43  3.000
 C7A  H3   C1   H1   108.18  3.000
 C7A  H2   C1   H1   107.45  3.000
 C7A  H3   C1   C2   112.12  3.000
 C7A  H2   C1   C2   109.34  3.000
 C7A  H1   C1   C2   112.10  3.000
 C7A  C5   C2   C4   109.01  3.000
 C7A  C5   C2   C3   109.40  3.000
 C7A  C4   C2   C3   109.47  3.000
 C7A  C3   C2   C1   108.27  3.000
 C7A  C5   C2   C1   112.43  3.000
 C7A  C4   C2   C1   108.22  3.000
 C7A  H6   C3   H5   107.88  3.000
 C7A  H6   C3   H4   107.90  3.000
 C7A  H5   C3   H4   107.47  3.000
 C7A  H6   C3   C2   111.12  3.000
 C7A  H5   C3   C2   110.13  3.000
 C7A  H4   C3   C2   112.17  3.000
 C7A  H9   C4   H8   107.83  3.000
 C7A  H9   C4   H7   107.56  3.000
 C7A  H8   C4   H7   107.84  3.000
 C7A  H9   C4   C2   110.18  3.000
 C7A  H8   C4   C2   111.05  3.000
 C7A  H7   C4   C2   112.21  3.000
 C7A  C25  C5   C6   117.31  3.000
 C7A  C6   C5   C2   119.81  3.000
 C7A  C25  C5   C2   122.88  3.000
 C7A  H10  C6   C7   118.18  3.000
 C7A  H10  C6   C5   120.13  3.000
 C7A  C7   C6   C5   121.69  3.000
 C7A  H11  C7   C8   120.43  3.000
 C7A  H11  C7   C6   119.46  3.000
 C7A  C8   C7   C6   120.12  3.000
 C7A  C24  C8   N1   119.84  3.000
 C7A  N1   C8   C7   121.07  3.000
 C7A  C24  C8   C7   119.09  3.000
 C7A  C11  N1   C9   117.05  3.000
 C7A  C9   N1   C8   121.74  3.000
 C7A  C11  N1   C8   120.96  3.000
 C7A  C10  C9   O1   122.72  3.000
 C7A  O1   C9   N1   122.37  3.000
 C7A  C10  C9   N1   114.91  3.000
 C7A  CL1  C10  H13  107.93  3.000
 C7A  CL1  C10  H12  108.03  3.000
 C7A  H13  C10  H12  107.96  3.000
 C7A  CL1  C10  C9   110.71  3.000
 C7A  H13  C10  C9   110.90  3.000
 C7A  H12  C10  C9   111.18  3.000
 C7A  H15  C11  C19  107.18  3.000
 C7A  H15  C11  C12  104.56  3.000
 C7A  C19  C11  C12  113.74  3.000
 C7A  H15  C11  N1   107.70  3.000
 C7A  C19  C11  N1   113.77  3.000
 C7A  C12  C11  N1   109.29  3.000
 C7A  N2   C12  O2   124.62  3.000
 C7A  N2   C12  C11  115.98  3.000
 C7A  O2   C12  C11  119.40  3.000
 C7A  H16  N2   C13  116.65  3.000
 C7A  H16  N2   C12  118.63  3.000
 C7A  C13  N2   C12  124.31  3.000
 C7A  H17  C13  C18  108.88  3.000
 C7A  H17  C13  C14  108.48  3.000
 C7A  C18  C13  C14  111.03  3.000
 C7A  H17  C13  N2   107.42  3.000
 C7A  C14  C13  N2   109.72  3.000
 C7A  C18  C13  N2   111.21  3.000
 C7A  H19  C14  H18  106.91  3.000
 C7A  H19  C14  C15  109.43  3.000
 C7A  H18  C14  C15  110.57  3.000
 C7A  H19  C14  C13  109.08  3.000
 C7A  H18  C14  C13  109.69  3.000
 C7A  C15  C14  C13  111.05  3.000
 C7A  H21  C15  H20  106.59  3.000
 C7A  H21  C15  C16  110.58  3.000
 C7A  H20  C15  C16  109.22  3.000
 C7A  H21  C15  C14  109.74  3.000
 C7A  H20  C15  C14  109.16  3.000
 C7A  C16  C15  C14  111.42  3.000
 C7A  H23  C16  H22  106.70  3.000
 C7A  H23  C16  C17  109.22  3.000
 C7A  H22  C16  C17  110.39  3.000
 C7A  H23  C16  C15  109.32  3.000
 C7A  H22  C16  C15  110.22  3.000
 C7A  C17  C16  C15  110.89  3.000
 C7A  H25  C17  H24  106.47  3.000
 C7A  H25  C17  C18  109.52  3.000
 C7A  H24  C17  C18  109.78  3.000
 C7A  H25  C17  C16  109.37  3.000
 C7A  H24  C17  C16  110.50  3.000
 C7A  C18  C17  C16  111.09  3.000
 C7A  H27  C18  H26  106.75  3.000
 C7A  H27  C18  C17  110.91  3.000
 C7A  H26  C18  C17  109.42  3.000
 C7A  H27  C18  C13  109.84  3.000
 C7A  H26  C18  C13  108.70  3.000
 C7A  C17  C18  C13  111.10  3.000
 C7A  C23  C19  C20  117.13  3.000
 C7A  C23  C19  C11  124.17  3.000
 C7A  C20  C19  C11  118.70  3.000
 C7A  H28  C20  C21  120.08  3.000
 C7A  H28  C20  C19  120.37  3.000
 C7A  C21  C20  C19  119.55  3.000
 C7A  H29  C21  C22  120.44  3.000
 C7A  H29  C21  C20  121.20  3.000
 C7A  C22  C21  C20  118.36  3.000
 C7A  H30  C22  N3   116.70  3.000
 C7A  H30  C22  C21  120.38  3.000
 C7A  N3   C22  C21  122.92  3.000
 C7A  C23  N3   C22  118.22  3.000
 C7A  H31  C23  N3   115.45  3.000
 C7A  H31  C23  C19  120.72  3.000
 C7A  N3   C23  C19  123.83  3.000
 C7A  H32  C24  C25  119.87  3.000
 C7A  H32  C24  C8   119.78  3.000
 C7A  C25  C24  C8   120.35  3.000
 C7A  H33  C25  C24  117.92  3.000
 C7A  H33  C25  C5   120.64  3.000
 C7A  C24  C25  C5   121.44  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
 C7A  CONST_01  C8   C24  C25  C5      0.00   0.0  0
 C7A  CONST_02  C8   C7   C6   C5      0.00   0.0  0
 C7A  CONST_03  C24  C25  C5   C6      0.00   0.0  0
 C7A  CONST_04  C24  C8   C7   C6      0.00   0.0  0
 C7A  CONST_05  C25  C5   C6   C7      0.00   0.0  0
 C7A  CONST_06  C25  C24  C8   C7      0.00   0.0  0
 C7A  CONST_07  C22  C21  C20  C19     0.00   0.0  0
 C7A  CONST_08  C22  N3   C23  C19     0.00   0.0  0
 C7A  CONST_09  N3   C23  C19  C20     0.00   0.0  0
 C7A  CONST_10  N3   C22  C21  C20     0.00   0.0  0
 C7A  CONST_11  C23  C19  C20  C21     0.00   0.0  0
 C7A  CONST_12  C23  N3   C22  C21     0.00   0.0  0
 C7A  CONST_13  C24  C25  C5   C2    180.00   0.0  0
 C7A  CONST_14  C7   C6   C5   C2    180.00   0.0  0
 C7A  CONST_15  N1   C8   C7   C6    180.00   0.0  0
 C7A  CONST_16  C25  C24  C8   N1    180.00   0.0  0
 C7A  CONST_17  C21  C20  C19  C11   180.00   0.0  0
 C7A  CONST_18  N3   C23  C19  C11   180.00   0.0  0
 C7A  CONST_19  H32  C24  C25  C5    180.00   0.0  0
 C7A  CONST_20  H11  C7   C6   C5    180.00   0.0  0
 C7A  CONST_21  H33  C25  C5   C6    180.00   0.0  0
 C7A  CONST_22  H32  C24  C8   C7    180.00   0.0  0
 C7A  CONST_23  H33  C25  C24  C8    180.00   0.0  0
 C7A  CONST_24  H10  C6   C7   C8    180.00   0.0  0
 C7A  CONST_25  H29  C21  C20  C19   180.00   0.0  0
 C7A  CONST_26  H31  C23  C19  C20   180.00   0.0  0
 C7A  CONST_27  H30  C22  C21  C20   180.00   0.0  0
 C7A  CONST_28  H28  C20  C21  C22   180.00   0.0  0
 C7A  CONST_29  H31  C23  N3   C22   180.00   0.0  0
 C7A  CONST_30  H29  C21  C22  N3    180.00   0.0  0
 C7A  CONST_31  H28  C20  C19  C23   180.00   0.0  0
 C7A  CONST_32  H30  C22  N3   C23   180.00   0.0  0
 C7A  CONST_33  H11  C7   C8   C24   180.00   0.0  0
 C7A  CONST_34  H10  C6   C5   C25   180.00   0.0  0
 C7A  CONST_39  C10  C9   N1   C8      0.00   0.0  0
 C7A  CONST_40  O1   C9   N1   C8    180.00   0.0  0
 C7A  CONST_41  C13  N2   C12  C11   180.00   0.0  0
 C7A  CONST_42  C13  N2   C12  O2      0.00   0.0  0
 C7A  CONST_43  C11  N1   C9   O1      0.00   0.0  0
 C7A  CONST_44  C11  N1   C9   C10   180.00   0.0  0
 C7A  CONST_45  H16  N2   C12  C11     0.00   0.0  0
 C7A  CONST_46  H16  N2   C12  O2    180.00   0.0  0
 C7A  Var_01    C16  C17  C18  C13   -56.14  30.0  1
 C7A  Var_02    C16  C15  C14  C13    55.58  30.0  1
 C7A  Var_03    C17  C16  C15  C14   -55.75  30.0  1
 C7A  Var_04    C18  C17  C16  C15    55.93  30.0  1
 C7A  Var_05    H24  C17  C18  C13  -178.65  30.0  1
 C7A  Var_06    H25  C17  C18  C13    64.79  30.0  1
 C7A  Var_07    H20  C15  C14  C13   -65.13  30.0  1
 C7A  Var_08    H21  C15  C14  C13   178.40  30.0  1
 C7A  Var_09    H22  C16  C15  C14  -178.30  30.0  1
 C7A  Var_10    H23  C16  C15  C14    64.73  30.0  1
 C7A  Var_11    H24  C17  C16  C15   178.03  30.0  1
 C7A  Var_12    H25  C17  C16  C15   -65.08  30.0  1
 C7A  Var_13    H26  C18  C17  C16    63.89  30.0  1
 C7A  Var_14    H27  C18  C17  C16  -178.60  30.0  1
 C7A  Var_15    H18  C14  C15  C16   177.59  30.0  1
 C7A  Var_16    H19  C14  C15  C16   -64.90  30.0  1
 C7A  Var_17    H20  C15  C16  C17    64.93  30.0  1
 C7A  Var_18    H21  C15  C16  C17  -178.08  30.0  1
 C7A  Var_19    H22  C16  C17  C18   178.39  30.0  1
 C7A  Var_20    H23  C16  C17  C18   -64.60  30.0  1
 C7A  Var_21    C25  C5   C2   C1      1.16  30.0  2
 C7A  Var_22    C6   C5   C2   C1   -179.39  30.0  2
 C7A  Var_23    C25  C5   C2   C3    121.49  30.0  2
 C7A  Var_24    C6   C5   C2   C3    -59.06  30.0  2
 C7A  Var_25    C25  C5   C2   C4   -118.84  30.0  2
 C7A  Var_26    C6   C5   C2   C4     60.61  30.0  2
 C7A  Var_27    H1   C1   C2   C5     60.66  30.0  3
 C7A  Var_28    H2   C1   C2   C5    179.70  30.0  3
 C7A  Var_29    H3   C1   C2   C5    -61.26  30.0  3
 C7A  Var_30    H7   C4   C2   C5    -59.55  30.0  3
 C7A  Var_31    H8   C4   C2   C5     61.23  30.0  3
 C7A  Var_32    H9   C4   C2   C5   -179.37  30.0  3
 C7A  Var_33    H4   C3   C2   C5     59.90  30.0  3
 C7A  Var_34    H5   C3   C2   C5    179.54  30.0  3
 C7A  Var_35    H6   C3   C2   C5    -60.98  30.0  3
 C7A  Var_36    CL1  C10  C9   N1   -172.13  30.0  3
 C7A  Var_37    CL1  C10  C9   O1      6.82  30.0  3
 C7A  Var_38    H7   C4   C2   C1    177.89  30.0  3
 C7A  Var_39    H8   C4   C2   C1    -61.33  30.0  3
 C7A  Var_40    H9   C4   C2   C1     58.07  30.0  3
 C7A  Var_41    H4   C3   C2   C1   -177.27  30.0  3
 C7A  Var_42    H5   C3   C2   C1    -57.62  30.0  3
 C7A  Var_43    H6   C3   C2   C1     61.86  30.0  3
 C7A  Var_44    H1   C1   C2   C3    -60.32  30.0  3
 C7A  Var_45    H2   C1   C2   C3     58.73  30.0  3
 C7A  Var_46    H3   C1   C2   C3    177.77  30.0  3
 C7A  Var_47    H7   C4   C2   C3     60.08  30.0  3
 C7A  Var_48    H8   C4   C2   C3   -179.14  30.0  3
 C7A  Var_49    H9   C4   C2   C3    -59.74  30.0  3
 C7A  Var_50    H1   C1   C2   C4   -178.89  30.0  3
 C7A  Var_51    H2   C1   C2   C4    -59.84  30.0  3
 C7A  Var_52    H3   C1   C2   C4     59.20  30.0  3
 C7A  Var_53    H4   C3   C2   C4    -59.50  30.0  3
 C7A  Var_54    H5   C3   C2   C4     60.15  30.0  3
 C7A  Var_55    H6   C3   C2   C4    179.63  30.0  3
 C7A  Var_56    H12  C10  C9   N1    -52.04  30.0  3
 C7A  Var_57    H13  C10  C9   N1     68.09  30.0  3
 C7A  Var_58    H12  C10  C9   O1    126.91  30.0  3
 C7A  Var_59    H13  C10  C9   O1   -112.96  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
 C7A  chir_01  C11  C12  N1   C19  positiv
 C7A  chir_02  C13  N2   C18  C14  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
 C7A  plan-1  C11  0.020
 C7A  plan-1  C19  0.020
 C7A  plan-1  C20  0.020
 C7A  plan-1  C21  0.020
 C7A  plan-1  C22  0.020
 C7A  plan-1  N3   0.020
 C7A  plan-1  C23  0.020
 C7A  plan-1  H28  0.020
 C7A  plan-1  H29  0.020
 C7A  plan-1  H30  0.020
 C7A  plan-1  H31  0.020
 C7A  plan-2  C2   0.020
 C7A  plan-2  C5   0.020
 C7A  plan-2  C6   0.020
 C7A  plan-2  C7   0.020
 C7A  plan-2  C8   0.020
 C7A  plan-2  N1   0.020
 C7A  plan-2  C24  0.020
 C7A  plan-2  C25  0.020
 C7A  plan-2  H10  0.020
 C7A  plan-2  H11  0.020
 C7A  plan-2  H32  0.020
 C7A  plan-2  H33  0.020
 C7A  plan-3  C11  0.020
 C7A  plan-3  C12  0.020
 C7A  plan-3  O2   0.020
 C7A  plan-3  N2   0.020
 C7A  plan-3  C13  0.020
 C7A  plan-3  H16  0.020
 C7A  plan-4  C8   0.020
 C7A  plan-4  N1   0.020
 C7A  plan-4  C9   0.020
 C7A  plan-4  O1   0.020
 C7A  plan-4  C10  0.020
 C7A  plan-4  C11  0.020

