# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 14:40:05 2022
#   Inital geometry file: a 147 line input string
#   Ligand name: N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-({[(1R,2R)-2-propylcyclopropyl]methoxy}carbonyl)-L-leucinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC[C@@H]1C[C@H]1COC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=O
#
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
 IRR  IRR  "N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-({[(1R,2R)-2-propylcyclopropyl]methoxy}carbonyl)-L-leucinamide"  ligand  64  29  .  2022-08-10  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_IRR
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
 IRR  C15  C  CH1   0  -0.236  -20.4448  25.5474  -0.3445
 IRR  C19  C  C     0   0.766  -21.4610  22.8731   2.7791
 IRR  C22  C  CH1   0  -0.284  -22.8199  19.5267   2.6427
 IRR  C16  C  CH3   0  -0.661  -18.9595  25.3333  -0.0781
 IRR  C17  C  CH3   0  -0.650  -20.6529  26.5255  -1.4967
 IRR  C24  C  CH2   0  -0.494  -22.4824  18.1340   3.0844
 IRR  C26  C  CH2   0  -0.426  -22.5439  18.8225  -0.7795
 IRR  C27  C  CH3   0  -0.668  -23.2152  20.1893  -0.7679
 IRR  O28  O  O     0  -0.511  -20.8630  22.9922   3.8298
 IRR  N11  N  NH1   0  -0.641  -21.1876  26.6308   4.0629
 IRR  C01  C  C1    0   0.193  -21.7872  28.7713   4.9792
 IRR  C03  C  CH1   0  -0.215  -21.7342  27.2788   5.2317
 IRR  C04  C  CH2   0  -0.432  -20.9905  26.9078   6.5104
 IRR  C05  C  CR15  0  -0.418  -20.9392  25.4066   6.7390
 IRR  C06  C  CR5   0   0.570  -20.2000  25.0263   8.0143
 IRR  C08  C  CH2   0  -0.258  -21.9460  23.4782   7.7519
 IRR  C09  C  CH2   0  -0.470  -22.2846  24.6997   6.8973
 IRR  C12  C  C     0   0.571  -21.8866  25.7917   3.2733
 IRR  C13  C  CH1   0  -0.208  -21.0773  25.1691   2.1318
 IRR  C14  C  CH2   0  -0.437  -21.1886  26.0597   0.8923
 IRR  C21  C  CH2   0  -0.162  -22.1037  20.6597   3.3040
 IRR  C23  C  CH1   0  -0.222  -22.0824  18.6035   1.7194
 IRR  N07  N  NR15  0  -0.631  -20.8248  23.9554   8.5332
 IRR  N18  N  NH1   0  -0.663  -21.5561  23.8434   1.8459
 IRR  O02  O  O     0  -0.359  -21.4907  29.6134   5.7841
 IRR  O10  O  O     0  -0.485  -19.2146  25.5795   8.4728
 IRR  O20  O  O2    0  -0.478  -22.0832  21.7621   2.3895
 IRR  H1   H  HCH1  0   0.224  -20.8804  24.5881  -0.6421
 IRR  H2   H  HCH1  0   0.256  -23.8636  19.7148   2.4081
 IRR  H3   H  HCH3  0   0.231  -18.7791  24.5621   0.6717
 IRR  H4   H  HCH3  0   0.232  -18.4454  25.0232  -0.9890
 IRR  H5   H  HCH3  0   0.216  -18.4876  26.2556   0.2699
 IRR  H6   H  HCH3  0   0.226  -21.7130  26.6701  -1.7118
 IRR  H7   H  HCH3  0   0.215  -20.2250  27.5029  -1.2618
 IRR  H8   H  HCH3  0   0.228  -20.1745  26.1651  -2.4084
 IRR  H9   H  HCH2  0   0.248  -23.2932  17.4197   3.1602
 IRR  H10  H  HCH2  0   0.248  -21.7129  18.0075   3.8368
 IRR  H11  H  HCH2  0   0.213  -23.8192  17.8950   0.6917
 IRR  H12  H  HCH2  0   0.227  -22.3546  17.0052   0.3437
 IRR  H13  H  HCH2  0   0.219  -22.9280  18.2414  -1.6222
 IRR  H14  H  HCH2  0   0.211  -21.4713  18.9415  -0.9617
 IRR  H15  H  HCH3  0   0.222  -23.0930  20.6948  -1.7267
 IRR  H16  H  HCH3  0   0.211  -24.2866  20.0970  -0.5779
 IRR  H17  H  HCH3  0   0.228  -22.8003  20.8376   0.0025
 IRR  H18  H  HNH1  0   0.409  -20.1956  26.7279   3.9021
 IRR  H19  H  H     0   0.209  -22.1367  29.0371   3.9642
 IRR  H21  H  HCH1  0   0.302  -22.7807  26.9603   5.3065
 IRR  H22  H  HCH2  0   0.249  -19.9738  27.3065   6.4719
 IRR  H23  H  HCH2  0   0.251  -21.4898  27.3919   7.3530
 IRR  H24  H  HCR5  0   0.282  -20.3838  24.9355   5.9179
 IRR  H25  H  HCH2  0   0.250  -22.7708  23.1702   8.3935
 IRR  H26  H  HCH2  0   0.233  -21.6632  22.6226   7.1307
 IRR  H27  H  HCH2  0   0.244  -22.9838  25.3472   7.4336
 IRR  H28  H  HCH2  0   0.256  -22.7451  24.4233   5.9516
 IRR  H29  H  HCH1  0   0.275  -20.0281  25.1088   2.4336
 IRR  H30  H  HCH2  0   0.247  -20.8021  27.0493   1.1539
 IRR  H31  H  HCH2  0   0.246  -22.2473  26.1949   0.6476
 IRR  H32  H  HCH2  0   0.227  -21.0831  20.3653   3.5623
 IRR  H33  H  HCH2  0   0.238  -22.6114  20.9574   4.2255
 IRR  H34  H  HCH1  0   0.241  -21.0242  18.8206   1.5914
 IRR  H35  H  HNR5  0   0.394  -20.4498  23.4448   9.3178
 IRR  H36  H  HNH1  0   0.403  -22.2085  23.7163   1.0872
 IRR  O29  O  O     0  -0.473  -23.0735  25.5575   3.4161
 IRR  C25  C  CH2   0  -0.427  -22.7471  18.0147   0.4998

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
 IRR  C17  C15  single  1.526  0.020  1.526
 IRR  C27  C26  single  1.523  0.020  1.523
 IRR  C15  C16  single  1.524  0.020  1.524
 IRR  C15  C14  single  1.531  0.020  1.531
 IRR  C26  C25  single  1.527  0.020  1.527
 IRR  C14  C13  single  1.530  0.020  1.530
 IRR  C25  C23  single  1.509  0.020  1.509
 IRR  N18  C13  single  1.438  0.020  1.438
 IRR  N18  C19  single  1.350  0.020  1.350
 IRR  C13  C12  single  1.532  0.020  1.532
 IRR  C23  C22  single  1.500  0.020  1.500
 IRR  C23  C24  single  1.498  0.020  1.498
 IRR  O20  C19  single  1.332  0.020  1.332
 IRR  O20  C21  single  1.432  0.020  1.432
 IRR  C19  O28  double  1.215  0.020  1.215
 IRR  C22  C21  single  1.495  0.020  1.495
 IRR  C22  C24  single  1.500  0.020  1.500
 IRR  C12  O29  double  1.218  0.020  1.218
 IRR  C12  N11  single  1.348  0.020  1.348
 IRR  N11  C03  single  1.444  0.020  1.444
 IRR  C03  C01  single  1.515  0.020  1.515
 IRR  C03  C04  single  1.525  0.020  1.525
 IRR  C01  O02  double  1.202  0.020  1.202
 IRR  C04  C05  single  1.519  0.020  1.519
 IRR  C05  C09  single  1.528  0.020  1.528
 IRR  C05  C06  single  1.522  0.020  1.522
 IRR  C09  C08  single  1.529  0.020  1.529
 IRR  C08  N07  single  1.447  0.020  1.447
 IRR  C06  O10  double  1.220  0.020  1.220
 IRR  C06  N07  single  1.344  0.020  1.344
 IRR  C15  H1   single  0.970  0.020  1.090
 IRR  C22  H2   single  0.970  0.020  1.090
 IRR  C16  H3   single  0.970  0.020  1.090
 IRR  C16  H4   single  0.970  0.020  1.090
 IRR  C16  H5   single  0.970  0.020  1.090
 IRR  C17  H6   single  0.970  0.020  1.090
 IRR  C17  H7   single  0.970  0.020  1.090
 IRR  C17  H8   single  0.970  0.020  1.090
 IRR  C24  H9   single  0.970  0.020  1.090
 IRR  C24  H10  single  0.970  0.020  1.090
 IRR  C25  H11  single  0.970  0.020  1.090
 IRR  C25  H12  single  0.970  0.020  1.090
 IRR  C26  H13  single  0.970  0.020  1.090
 IRR  C26  H14  single  0.970  0.020  1.090
 IRR  C27  H15  single  0.970  0.020  1.090
 IRR  C27  H16  single  0.970  0.020  1.090
 IRR  C27  H17  single  0.970  0.020  1.090
 IRR  N11  H18  single  0.860  0.020  1.020
 IRR  C01  H19  single  0.930  0.020  1.080
 IRR  C03  H21  single  0.970  0.020  1.090
 IRR  C04  H22  single  0.970  0.020  1.090
 IRR  C04  H23  single  0.970  0.020  1.090
 IRR  C05  H24  single  0.970  0.020  1.090
 IRR  C08  H25  single  0.970  0.020  1.090
 IRR  C08  H26  single  0.970  0.020  1.090
 IRR  C09  H27  single  0.970  0.020  1.090
 IRR  C09  H28  single  0.970  0.020  1.090
 IRR  C13  H29  single  0.970  0.020  1.090
 IRR  C14  H30  single  0.970  0.020  1.090
 IRR  C14  H31  single  0.970  0.020  1.090
 IRR  C21  H32  single  0.970  0.020  1.090
 IRR  C21  H33  single  0.970  0.020  1.090
 IRR  C23  H34  single  0.970  0.020  1.090
 IRR  N07  H35  single  0.860  0.020  1.020
 IRR  N18  H36  single  0.860  0.020  1.020

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
 IRR  H1   C15  C14  108.63  3.000
 IRR  H1   C15  C17  107.59  3.000
 IRR  C14  C15  C17  109.22  3.000
 IRR  H1   C15  C16  108.19  3.000
 IRR  C14  C15  C16  112.28  3.000
 IRR  C17  C15  C16  110.79  3.000
 IRR  O20  C19  N18  111.39  3.000
 IRR  O20  C19  O28  124.39  3.000
 IRR  N18  C19  O28  124.21  3.000
 IRR  H2   C22  C23  116.50  3.000
 IRR  H2   C22  C21  115.13  3.000
 IRR  C23  C22  C21  120.23  3.000
 IRR  H2   C22  C24  116.15  3.000
 IRR  C21  C22  C24  117.77  3.000
 IRR  C23  C22  C24   59.93  3.000
 IRR  H5   C16  H4   107.60  3.000
 IRR  H5   C16  H3   107.84  3.000
 IRR  H4   C16  H3   107.16  3.000
 IRR  H5   C16  C15  110.97  3.000
 IRR  H4   C16  C15  110.69  3.000
 IRR  H3   C16  C15  112.37  3.000
 IRR  H8   C17  H7   107.67  3.000
 IRR  H8   C17  H6   107.76  3.000
 IRR  H7   C17  H6   107.72  3.000
 IRR  H8   C17  C15  111.07  3.000
 IRR  H7   C17  C15  110.96  3.000
 IRR  H6   C17  C15  111.49  3.000
 IRR  H10  C24  H9   113.95  3.000
 IRR  H10  C24  C23  118.67  3.000
 IRR  H9   C24  C23  118.06  3.000
 IRR  H10  C24  C22  118.21  3.000
 IRR  H9   C24  C22  117.68  3.000
 IRR  C23  C24  C22   60.04  3.000
 IRR  H14  C26  H13  105.89  3.000
 IRR  H14  C26  C27  109.62  3.000
 IRR  H13  C26  C27  109.15  3.000
 IRR  H14  C26  C25  109.12  3.000
 IRR  H13  C26  C25  108.53  3.000
 IRR  C27  C26  C25  114.20  3.000
 IRR  H17  C27  H16  107.52  3.000
 IRR  H17  C27  H15  107.66  3.000
 IRR  H16  C27  H15  107.58  3.000
 IRR  H17  C27  C26  111.82  3.000
 IRR  H16  C27  C26  110.98  3.000
 IRR  H15  C27  C26  111.09  3.000
 IRR  H18  N11  C12  118.44  3.000
 IRR  H18  N11  C03  117.23  3.000
 IRR  C12  N11  C03  123.88  3.000
 IRR  H19  C01  O02  121.62  3.000
 IRR  H19  C01  C03  113.63  3.000
 IRR  O02  C01  C03  124.75  3.000
 IRR  H21  C03  C04  109.73  3.000
 IRR  H21  C03  C01  105.32  3.000
 IRR  C04  C03  C01  113.37  3.000
 IRR  H21  C03  N11  106.63  3.000
 IRR  C04  C03  N11  112.64  3.000
 IRR  C01  C03  N11  108.70  3.000
 IRR  H23  C04  H22  106.90  3.000
 IRR  H23  C04  C05  109.70  3.000
 IRR  H22  C04  C05  109.53  3.000
 IRR  H23  C04  C03  108.43  3.000
 IRR  H22  C04  C03  109.59  3.000
 IRR  C05  C04  C03  112.52  3.000
 IRR  H24  C05  C09  108.93  3.000
 IRR  H24  C05  C06  105.89  3.000
 IRR  C09  C05  C06  103.01  3.000
 IRR  H24  C05  C04  109.19  3.000
 IRR  C06  C05  C04  112.91  3.000
 IRR  C09  C05  C04  116.29  3.000
 IRR  O10  C06  N07  126.29  3.000
 IRR  N07  C06  C05  107.27  3.000
 IRR  O10  C06  C05  126.44  3.000
 IRR  H26  C08  H25  107.99  3.000
 IRR  H26  C08  N07  111.34  3.000
 IRR  H25  C08  N07  111.22  3.000
 IRR  H26  C08  C09  111.38  3.000
 IRR  H25  C08  C09  112.80  3.000
 IRR  N07  C08  C09  102.12  3.000
 IRR  H28  C09  H27  107.83  3.000
 IRR  H28  C09  C08  112.14  3.000
 IRR  H27  C09  C08  109.92  3.000
 IRR  H28  C09  C05  113.59  3.000
 IRR  H27  C09  C05  109.86  3.000
 IRR  C08  C09  C05  103.45  3.000
 IRR  O29  C12  C13  121.60  3.000
 IRR  O29  C12  N11  123.81  3.000
 IRR  C13  C12  N11  114.57  3.000
 IRR  H29  C13  N18  108.87  3.000
 IRR  H29  C13  C14  108.99  3.000
 IRR  N18  C13  C14  110.56  3.000
 IRR  H29  C13  C12  108.89  3.000
 IRR  N18  C13  C12  110.30  3.000
 IRR  C14  C13  C12  109.19  3.000
 IRR  H31  C14  H30  106.46  3.000
 IRR  H31  C14  C13  108.85  3.000
 IRR  H30  C14  C13  107.87  3.000
 IRR  H31  C14  C15  109.30  3.000
 IRR  H30  C14  C15  108.91  3.000
 IRR  C13  C14  C15  115.10  3.000
 IRR  H33  C21  H32  107.92  3.000
 IRR  H33  C21  O20  109.58  3.000
 IRR  H32  C21  O20  110.17  3.000
 IRR  H33  C21  C22  110.90  3.000
 IRR  H32  C21  C22  110.35  3.000
 IRR  O20  C21  C22  107.93  3.000
 IRR  H34  C23  C25  114.29  3.000
 IRR  H34  C23  C24  115.44  3.000
 IRR  C25  C23  C24  119.78  3.000
 IRR  H34  C23  C22  115.34  3.000
 IRR  C24  C23  C22   60.03  3.000
 IRR  C25  C23  C22  121.42  3.000
 IRR  H35  N07  C08  122.76  3.000
 IRR  H35  N07  C06  122.07  3.000
 IRR  C08  N07  C06  114.48  3.000
 IRR  H36  N18  C13  118.75  3.000
 IRR  H36  N18  C19  118.37  3.000
 IRR  C13  N18  C19  120.12  3.000
 IRR  C21  O20  C19  117.51  3.000
 IRR  H12  C25  H11  105.97  3.000
 IRR  H12  C25  C23  108.50  3.000
 IRR  H11  C25  C23  109.40  3.000
 IRR  H12  C25  C26  108.72  3.000
 IRR  H11  C25  C26  109.57  3.000
 IRR  C23  C25  C26  114.35  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
 IRR  CONST_01  C08  N07  C06  C05     0.00   0.0  0
 IRR  CONST_02  O10  C06  N07  C08   180.00   0.0  0
 IRR  CONST_03  H35  N07  C06  C05   180.00   0.0  0
 IRR  CONST_04  H35  N07  C06  O10     0.00   0.0  0
 IRR  CONST_05  C13  C12  N11  C03   180.00   0.0  0
 IRR  CONST_06  O29  C12  N11  C03     0.00   0.0  0
 IRR  CONST_07  H18  N11  C12  C13     0.00   0.0  0
 IRR  CONST_08  H18  N11  C12  O29   180.00   0.0  0
 IRR  Var_01    N07  C08  C09  C05    29.52  30.0  1
 IRR  Var_02    C09  C08  N07  C06   -19.94  30.0  1
 IRR  Var_03    C25  C23  C24  C22  -111.31  30.0  1
 IRR  Var_04    C21  C22  C23  C24   106.60  30.0  1
 IRR  Var_05    H9   C24  C23  C22   107.48  30.0  1
 IRR  Var_06    H10  C24  C23  C22  -107.86  30.0  1
 IRR  Var_07    H34  C23  C24  C22   105.83  30.0  1
 IRR  Var_08    H2   C22  C23  C24  -106.29  30.0  1
 IRR  Var_09    H25  C08  C09  C05   148.98  30.0  1
 IRR  Var_10    H26  C08  C09  C05   -89.40  30.0  1
 IRR  Var_11    H25  C08  N07  C06  -140.50  30.0  1
 IRR  Var_12    H26  C08  N07  C06    99.02  30.0  1
 IRR  Var_13    H35  N07  C08  C09   169.43  30.0  1
 IRR  Var_14    H27  C09  C08  N07   -87.75  30.0  1
 IRR  Var_15    H28  C09  C08  N07   152.31  30.0  1
 IRR  Var_16    C26  C25  C23  C22    93.01  30.0  2
 IRR  Var_17    C26  C25  C23  C24   164.06  30.0  2
 IRR  Var_18    O20  C21  C22  C24   153.92  30.0  3
 IRR  Var_19    C21  C22  C23  C25  -144.76  30.0  1
 IRR  Var_20    O20  C21  C22  C23    84.32  30.0  3
 IRR  Var_21    H11  C25  C23  C22   -30.29  30.0  2
 IRR  Var_22    H12  C25  C23  C22  -145.47  30.0  2
 IRR  Var_23    H11  C25  C23  C24    40.76  30.0  2
 IRR  Var_24    H12  C25  C23  C24   -74.42  30.0  2
 IRR  Var_25    H32  C21  C22  C24    33.49  30.0  3
 IRR  Var_26    H33  C21  C22  C24   -86.04  30.0  3
 IRR  Var_27    H2   C22  C23  C25     2.35  30.0  1
 IRR  Var_28    H9   C24  C23  C25    -3.83  30.0  1
 IRR  Var_29    H10  C24  C23  C25   140.83  30.0  1
 IRR  Var_30    H34  C23  C22  C21     0.60  30.0  1
 IRR  Var_31    H9   C24  C22  C21   141.25  30.0  1
 IRR  Var_32    H10  C24  C22  C21    -2.04  30.0  1
 IRR  Var_33    H32  C21  C22  C23   -36.11  30.0  3
 IRR  Var_34    H33  C21  C22  C23  -155.64  30.0  3
 IRR  Var_35    C22  C21  O20  C19  -178.64  30.0  3
 IRR  Var_36    C23  C25  C26  C27   -66.52  30.0  3
 IRR  Var_37    H34  C23  C25  C26   -52.68  30.0  3
 IRR  Var_38    H13  C26  C25  C23   171.49  30.0  1
 IRR  Var_39    H14  C26  C25  C23    56.53  30.0  1
 IRR  Var_40    H2   C22  C21  O20   -63.21  30.0  1
 IRR  Var_41    C13  C14  C15  C16   -57.11  30.0  3
 IRR  Var_42    C13  C14  C15  C17   179.58  30.0  3
 IRR  Var_43    C13  N18  C19  O28    -8.01  30.0  2
 IRR  Var_44    C21  O20  C19  O28     3.34  30.0  1
 IRR  Var_45    O20  C19  N18  C13   173.21  30.0  2
 IRR  Var_46    N18  C19  O20  C21  -177.88  30.0  3
 IRR  Var_47    H32  C21  O20  C19   -58.10  30.0  3
 IRR  Var_48    H33  C21  O20  C19    60.49  30.0  3
 IRR  Var_49    H6   C17  C15  C16   178.73  30.0  3
 IRR  Var_50    H7   C17  C15  C16   -61.19  30.0  3
 IRR  Var_51    H8   C17  C15  C16    58.54  30.0  3
 IRR  Var_52    H30  C14  C15  C16    64.13  30.0  3
 IRR  Var_53    H31  C14  C15  C16  -179.94  30.0  3
 IRR  Var_54    H3   C16  C15  C17  -174.15  30.0  3
 IRR  Var_55    H4   C16  C15  C17   -54.38  30.0  3
 IRR  Var_56    H5   C16  C15  C17    65.02  30.0  3
 IRR  Var_57    H30  C14  C15  C17   -59.17  30.0  3
 IRR  Var_58    H31  C14  C15  C17    56.75  30.0  3
 IRR  Var_59    H15  C27  C26  C25  -176.32  30.0  3
 IRR  Var_60    H16  C27  C26  C25   -56.67  30.0  3
 IRR  Var_61    H17  C27  C26  C25    63.38  30.0  3
 IRR  Var_62    H11  C25  C26  C27    56.70  30.0  3
 IRR  Var_63    H12  C25  C26  C27   172.09  30.0  3
 IRR  Var_64    H36  N18  C19  O28  -168.96  30.0  2
 IRR  Var_65    H1   C15  C14  C13    62.50  30.0  2
 IRR  Var_66    H6   C17  C15  C14   -57.08  30.0  3
 IRR  Var_67    H7   C17  C15  C14    62.99  30.0  3
 IRR  Var_68    H8   C17  C15  C14  -177.28  30.0  3
 IRR  Var_69    H3   C16  C15  C14    63.43  30.0  3
 IRR  Var_70    H4   C16  C15  C14  -176.79  30.0  3
 IRR  Var_71    H5   C16  C15  C14   -57.40  30.0  3
 IRR  Var_72    H36  N18  C19  O20    12.26  30.0  2

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
 IRR  chir_02  C03  N11  C01  C04  positiv
 IRR  chir_03  C05  C04  C09  C06  positiv
 IRR  chir_04  C13  N18  C14  C12  negativ
 IRR  chir_05  C22  C23  C21  C24  both
 IRR  chir_06  C23  C25  C22  C24  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
 IRR  plan-1  N11  0.020
 IRR  plan-1  C03  0.020
 IRR  plan-1  C12  0.020
 IRR  plan-1  C13  0.020
 IRR  plan-1  H18  0.020
 IRR  plan-1  O29  0.020
 IRR  plan-2  C05  0.020
 IRR  plan-2  C06  0.020
 IRR  plan-2  C08  0.020
 IRR  plan-2  N07  0.020
 IRR  plan-2  O10  0.020
 IRR  plan-2  H35  0.020
 IRR  plan-3  C19  0.020
 IRR  plan-3  O28  0.020
 IRR  plan-3  N18  0.020
 IRR  plan-3  O20  0.020
 IRR  plan-4  C01  0.020
 IRR  plan-4  C03  0.020
 IRR  plan-4  O02  0.020
 IRR  plan-4  H19  0.020

