# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug  1 18:16:06 2021
#   Inital geometry file: a 197 line input string
#   Ligand name: (2R)-2-({(2S)-3-(biphenyl-4-yl)-2-[(3,5-dimethylbenzoyl)(methyl)amino]propanoyl}amino)-3-(1H-indol-3-yl)propanoic acid (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN([C@@H](Cc1ccc(cc1)c2ccccc2)C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(O)=O)C(=O)c5cc(C)cc(C)c5
#
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
 IRL  IRL  '(2R)-2-({(2S)-3-(biphenyl-4-yl)-2-[(3,5-dimethylbenzoyl)(methyl)amino]propanoyl}amino)-3-(1H-indol-3-yl)propanoic acid (non-preferred name)'  ligand  78  43  .  2021-08-11  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_IRL
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
 IRL  C1   C  CR6   0   0.139  -35.8910  21.4229  -21.6142
 IRL  C2   C  CR16  0  -0.336  -35.7626  20.1762  -21.0089
 IRL  C3   C  CR6   0  -0.023  -36.3695  19.0569  -21.5675
 IRL  C4   C  CR16  0  -0.353  -37.1095  19.1771  -22.7389
 IRL  C5   C  CR6   0   0.130  -37.2236  20.4054  -23.3797
 IRL  C6   C  CR16  0  -0.344  -36.6120  21.5144  -22.8010
 IRL  C7   C  CH3   0  -0.731  -35.2864  22.6460  -20.9925
 IRL  C8   C  CH3   0  -0.725  -38.0091  20.5454  -24.6512
 IRL  C9   C  C     0   0.514  -36.3484  17.7342  -20.8754
 IRL  N10  N  NT    0  -0.456  -35.1456  17.2128  -20.5227
 IRL  C11  C  CH1   0  -0.255  -35.1571  15.9585  -19.7846
 IRL  C12  C  CH2   0  -0.513  -35.1896  14.7397  -20.7139
 IRL  C13  C  CR6   0   0.131  -35.5543  13.4790  -19.9807
 IRL  C14  C  CR16  0  -0.292  -34.6462  12.4437  -19.7895
 IRL  C15  C  CR16  0  -0.299  -35.0127  11.2874  -19.1170
 IRL  C16  C  CR6   0   0.072  -36.3002  11.1314  -18.6033
 IRL  C17  C  CR16  0  -0.296  -37.2100  12.1730  -18.7930
 IRL  C18  C  CR16  0  -0.284  -36.8421  13.3226  -19.4715
 IRL  C19  C  CR6   0   0.089  -36.6913   9.9033  -17.8828
 IRL  C20  C  CR16  0  -0.313  -36.2188   8.6529  -18.2868
 IRL  C21  C  CR16  0  -0.240  -36.5848   7.5006  -17.6066
 IRL  C22  C  CR16  0  -0.268  -37.4320   7.5752  -16.5087
 IRL  C23  C  CR16  0  -0.240  -37.9114   8.8124  -16.0986
 IRL  C24  C  CR16  0  -0.312  -37.5441   9.9643  -16.7787
 IRL  C25  C  CH3   0  -0.559  -33.8740  17.6424  -21.0807
 IRL  O26  O  O     0  -0.473  -37.4024  17.1701  -20.6166
 IRL  C27  C  C     0   0.572  -33.9733  15.8992  -18.8139
 IRL  O28  O  O     0  -0.456  -33.0512  15.1216  -18.9845
 IRL  N29  N  NH1   0  -0.622  -33.9865  16.7478  -17.7648
 IRL  C30  C  CH1   0  -0.216  -35.0170  17.6655  -17.3574
 IRL  C31  C  C     0   0.561  -36.1294  17.0143  -16.5363
 IRL  C32  C  CH2   0  -0.572  -34.3991  18.8313  -16.5737
 IRL  C33  C  CR5   0   0.023  -33.4861  19.7043  -17.3762
 IRL  C34  C  CR15  0  -0.074  -32.3248  19.3680  -18.0202
 IRL  N35  N  NR15  0  -0.685  -31.7550  20.4783  -18.5731
 IRL  C36  C  CR56  0   0.355  -32.5198  21.5708  -18.2931
 IRL  C37  C  CR56  0   0.016  -33.6298  21.1219  -17.5437
 IRL  C38  C  CR16  0  -0.308  -32.3267  22.9163  -18.6049
 IRL  C39  C  CR16  0  -0.279  -33.2728  23.8162  -18.1552
 IRL  C40  C  CR16  0  -0.262  -34.3908  23.3909  -17.4182
 IRL  C41  C  CR16  0  -0.368  -34.5772  22.0581  -17.1112
 IRL  O42  O  O     0  -0.435  -37.0031  17.6520  -16.0059
 IRL  O43  O  OH1   0  -0.576  -36.0477  15.6968  -16.4988
 IRL  H1   H  HCR6  0   0.252  -35.1936  20.0932  -20.0886
 IRL  H2   H  HCR6  0   0.253  -37.5875  18.3035  -23.1659
 IRL  H3   H  HCR6  0   0.243  -36.7039  22.4802  -23.2874
 IRL  H4   H  HCH3  0   0.246  -36.0483  23.2416  -20.4861
 IRL  H5   H  HCH3  0   0.261  -34.5323  22.3946  -20.2485
 IRL  H6   H  HCH3  0   0.242  -34.8212  23.2862  -21.7424
 IRL  H7   H  HCH3  0   0.250  -38.9534  21.0630  -24.4711
 IRL  H8   H  HCH3  0   0.247  -37.4628  21.1260  -25.3948
 IRL  H9   H  HCH3  0   0.245  -38.2425  19.5752  -25.0875
 IRL  H10  H  HCH1  0   0.293  -36.0757  15.9437  -19.1969
 IRL  H11  H  HCH2  0   0.270  -35.9478  14.9343  -21.4747
 IRL  H12  H  HCH2  0   0.259  -34.2374  14.6237  -21.2323
 IRL  H13  H  HCR6  0   0.246  -33.6355  12.5406  -20.1651
 IRL  H14  H  HCR6  0   0.250  -34.2751  10.5077  -18.9716
 IRL  H15  H  HCR6  0   0.251  -38.2258  12.0767  -18.4297
 IRL  H16  H  HCR6  0   0.246  -37.5766  14.1066  -19.6214
 IRL  H17  H  HCR6  0   0.253  -35.5738   8.5745  -19.1534
 IRL  H18  H  HCR6  0   0.257  -36.2125   6.5405  -17.9402
 IRL  H19  H  HCR6  0   0.257  -37.7151   6.6763  -15.9766
 IRL  H20  H  HCR6  0   0.257  -38.5675   8.8834  -15.2407
 IRL  H21  H  HCR6  0   0.253  -37.9084  10.9240  -16.4331
 IRL  H22  H  HCH3  0   0.266  -33.3390  16.7843  -21.4872
 IRL  H23  H  HCH3  0   0.280  -34.0259  18.3468  -21.8914
 IRL  H24  H  HCH3  0   0.256  -33.2456  18.1198  -20.3271
 IRL  H25  H  HNH1  0   0.400  -33.2316  16.6098  -17.1057
 IRL  H26  H  HCH1  0   0.314  -35.5001  18.0895  -18.2407
 IRL  H27  H  HCH2  0   0.278  -35.2154  19.4375  -16.1820
 IRL  H28  H  HCH2  0   0.270  -33.8803  18.4258  -15.6985
 IRL  H29  H  HCR5  0   0.280  -31.8377  18.4119  -18.1227
 IRL  H30  H  HNR5  0   0.410  -30.8963  20.4803  -19.0978
 IRL  H31  H  HCR6  0   0.258  -31.4655  23.2449  -19.1728
 IRL  H32  H  HCR6  0   0.248  -33.1523  24.8684  -18.3786
 IRL  H33  H  HCR6  0   0.244  -35.1150  24.1236  -17.0859
 IRL  H34  H  HCR6  0   0.239  -35.4423  21.7470  -16.5373
 IRL  H35  H  HOH1  0   0.487  -36.7984  15.3299  -16.0067

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
 IRL  C8   C5   single    1.501  0.020  1.501
 IRL  C5   C4   aromatic  1.390  0.020  1.390
 IRL  C5   C6   aromatic  1.392  0.020  1.392
 IRL  C4   C3   aromatic  1.391  0.020  1.391
 IRL  C6   C1   aromatic  1.392  0.020  1.392
 IRL  C3   C9   single    1.493  0.020  1.493
 IRL  C3   C2   aromatic  1.390  0.020  1.390
 IRL  O26  C9   double    1.223  0.020  1.223
 IRL  C1   C2   aromatic  1.392  0.020  1.392
 IRL  C1   C7   single    1.499  0.020  1.499
 IRL  C9   N10  single    1.358  0.020  1.358
 IRL  C25  N10  single    1.454  0.020  1.454
 IRL  N10  C11  single    1.455  0.020  1.455
 IRL  C12  C11  single    1.533  0.020  1.533
 IRL  C12  C13  single    1.503  0.020  1.503
 IRL  C18  C17  aromatic  1.385  0.020  1.385
 IRL  C18  C13  aromatic  1.394  0.020  1.394
 IRL  C11  C27  single    1.532  0.020  1.532
 IRL  C17  C16  aromatic  1.396  0.020  1.396
 IRL  C13  C14  aromatic  1.390  0.020  1.390
 IRL  C40  C41  aromatic  1.380  0.020  1.380
 IRL  C40  C39  aromatic  1.405  0.020  1.405
 IRL  C41  C37  aromatic  1.400  0.020  1.400
 IRL  C14  C15  aromatic  1.387  0.020  1.387
 IRL  C16  C15  aromatic  1.395  0.020  1.395
 IRL  C16  C19  single    1.477  0.020  1.477
 IRL  C32  C30  single    1.535  0.020  1.535
 IRL  C32  C33  single    1.497  0.020  1.497
 IRL  C30  C31  single    1.528  0.020  1.528
 IRL  C30  N29  single    1.439  0.020  1.439
 IRL  O42  C31  double    1.205  0.020  1.205
 IRL  C37  C33  aromatic  1.435  0.020  1.435
 IRL  C37  C36  aromatic  1.413  0.020  1.413
 IRL  C24  C19  aromatic  1.396  0.020  1.396
 IRL  C24  C23  aromatic  1.387  0.020  1.387
 IRL  C39  C38  aromatic  1.381  0.020  1.381
 IRL  C31  O43  single    1.321  0.020  1.321
 IRL  C27  N29  single    1.349  0.020  1.349
 IRL  C27  O28  double    1.218  0.020  1.218
 IRL  C19  C20  aromatic  1.396  0.020  1.396
 IRL  C33  C34  aromatic  1.370  0.020  1.370
 IRL  C23  C22  aromatic  1.389  0.020  1.389
 IRL  C36  C38  aromatic  1.395  0.020  1.395
 IRL  C36  N35  aromatic  1.363  0.020  1.363
 IRL  C20  C21  aromatic  1.387  0.020  1.387
 IRL  C34  N35  aromatic  1.365  0.020  1.365
 IRL  C22  C21  aromatic  1.389  0.020  1.389
 IRL  C2   H1   single    0.930  0.020  1.080
 IRL  C4   H2   single    0.930  0.020  1.080
 IRL  C6   H3   single    0.930  0.020  1.080
 IRL  C7   H4   single    0.970  0.020  1.090
 IRL  C7   H5   single    0.970  0.020  1.090
 IRL  C7   H6   single    0.970  0.020  1.090
 IRL  C8   H7   single    0.970  0.020  1.090
 IRL  C8   H8   single    0.970  0.020  1.090
 IRL  C8   H9   single    0.970  0.020  1.090
 IRL  C11  H10  single    0.970  0.020  1.090
 IRL  C12  H11  single    0.970  0.020  1.090
 IRL  C12  H12  single    0.970  0.020  1.090
 IRL  C14  H13  single    0.930  0.020  1.080
 IRL  C15  H14  single    0.930  0.020  1.080
 IRL  C17  H15  single    0.930  0.020  1.080
 IRL  C18  H16  single    0.930  0.020  1.080
 IRL  C20  H17  single    0.930  0.020  1.080
 IRL  C21  H18  single    0.930  0.020  1.080
 IRL  C22  H19  single    0.930  0.020  1.080
 IRL  C23  H20  single    0.930  0.020  1.080
 IRL  C24  H21  single    0.930  0.020  1.080
 IRL  C25  H22  single    0.970  0.020  1.090
 IRL  C25  H23  single    0.970  0.020  1.090
 IRL  C25  H24  single    0.970  0.020  1.090
 IRL  N29  H25  single    0.860  0.020  1.020
 IRL  C30  H26  single    0.970  0.020  1.090
 IRL  C32  H27  single    0.970  0.020  1.090
 IRL  C32  H28  single    0.970  0.020  1.090
 IRL  C34  H29  single    0.930  0.020  1.080
 IRL  N35  H30  single    0.860  0.020  1.020
 IRL  C38  H31  single    0.930  0.020  1.080
 IRL  C39  H32  single    0.930  0.020  1.080
 IRL  C40  H33  single    0.930  0.020  1.080
 IRL  C41  H34  single    0.930  0.020  1.080
 IRL  O43  H35  single    0.850  0.020  0.980

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
 IRL  C7   C1   C6   120.59  3.000
 IRL  C7   C1   C2   120.87  3.000
 IRL  C6   C1   C2   118.52  3.000
 IRL  H1   C2   C3   120.53  3.000
 IRL  H1   C2   C1   119.06  3.000
 IRL  C3   C2   C1   120.40  3.000
 IRL  C9   C3   C4   118.33  3.000
 IRL  C9   C3   C2   121.39  3.000
 IRL  C4   C3   C2   120.07  3.000
 IRL  H2   C4   C5   119.64  3.000
 IRL  H2   C4   C3   119.80  3.000
 IRL  C5   C4   C3   120.55  3.000
 IRL  C8   C5   C6   120.50  3.000
 IRL  C6   C5   C4   118.43  3.000
 IRL  C8   C5   C4   121.05  3.000
 IRL  H3   C6   C5   119.03  3.000
 IRL  H3   C6   C1   118.98  3.000
 IRL  C5   C6   C1   121.98  3.000
 IRL  H6   C7   H5   108.07  3.000
 IRL  H6   C7   H4   107.25  3.000
 IRL  H5   C7   H4   107.00  3.000
 IRL  H6   C7   C1   111.46  3.000
 IRL  H5   C7   C1   111.98  3.000
 IRL  H4   C7   C1   110.85  3.000
 IRL  H9   C8   H8   107.97  3.000
 IRL  H9   C8   H7   107.64  3.000
 IRL  H8   C8   H7   107.07  3.000
 IRL  H9   C8   C5   111.61  3.000
 IRL  H8   C8   C5   111.42  3.000
 IRL  H7   C8   C5   110.92  3.000
 IRL  O26  C9   N10  122.10  3.000
 IRL  N10  C9   C3   118.24  3.000
 IRL  O26  C9   C3   119.64  3.000
 IRL  C25  N10  C11  117.15  3.000
 IRL  C11  N10  C9   117.11  3.000
 IRL  C25  N10  C9   124.18  3.000
 IRL  H10  C11  C27  107.99  3.000
 IRL  H10  C11  C12  107.34  3.000
 IRL  C27  C11  C12  111.70  3.000
 IRL  H10  C11  N10  106.95  3.000
 IRL  C27  C11  N10  110.40  3.000
 IRL  C12  C11  N10  112.20  3.000
 IRL  H12  C12  H11  107.11  3.000
 IRL  H12  C12  C13  110.77  3.000
 IRL  H11  C12  C13  108.71  3.000
 IRL  H12  C12  C11  110.75  3.000
 IRL  H11  C12  C11  107.19  3.000
 IRL  C13  C12  C11  112.10  3.000
 IRL  C18  C13  C14  118.02  3.000
 IRL  C14  C13  C12  122.21  3.000
 IRL  C18  C13  C12  119.77  3.000
 IRL  H13  C14  C15  119.32  3.000
 IRL  H13  C14  C13  119.69  3.000
 IRL  C15  C14  C13  120.99  3.000
 IRL  H14  C15  C16  119.91  3.000
 IRL  H14  C15  C14  119.03  3.000
 IRL  C16  C15  C14  121.05  3.000
 IRL  C19  C16  C17  120.95  3.000
 IRL  C19  C16  C15  121.15  3.000
 IRL  C17  C16  C15  117.91  3.000
 IRL  H15  C17  C18  119.17  3.000
 IRL  H15  C17  C16  119.95  3.000
 IRL  C18  C17  C16  120.86  3.000
 IRL  H16  C18  C17  119.20  3.000
 IRL  H16  C18  C13  119.61  3.000
 IRL  C17  C18  C13  121.18  3.000
 IRL  C24  C19  C20  118.33  3.000
 IRL  C20  C19  C16  120.93  3.000
 IRL  C24  C19  C16  120.74  3.000
 IRL  H17  C20  C21  119.30  3.000
 IRL  H17  C20  C19  119.85  3.000
 IRL  C21  C20  C19  120.84  3.000
 IRL  H18  C21  C22  120.07  3.000
 IRL  H18  C21  C20  119.66  3.000
 IRL  C22  C21  C20  120.26  3.000
 IRL  H19  C22  C23  120.30  3.000
 IRL  H19  C22  C21  120.24  3.000
 IRL  C23  C22  C21  119.46  3.000
 IRL  H20  C23  C24  119.65  3.000
 IRL  H20  C23  C22  120.11  3.000
 IRL  C24  C23  C22  120.24  3.000
 IRL  H21  C24  C23  119.36  3.000
 IRL  H21  C24  C19  119.76  3.000
 IRL  C23  C24  C19  120.87  3.000
 IRL  H24  C25  H23  108.22  3.000
 IRL  H24  C25  H22  108.62  3.000
 IRL  H23  C25  H22  107.53  3.000
 IRL  H24  C25  N10  111.60  3.000
 IRL  H23  C25  N10  110.88  3.000
 IRL  H22  C25  N10  109.87  3.000
 IRL  N29  C27  O28  121.18  3.000
 IRL  O28  C27  C11  121.39  3.000
 IRL  N29  C27  C11  117.44  3.000
 IRL  H25  N29  C30  115.91  3.000
 IRL  H25  N29  C27  114.43  3.000
 IRL  C30  N29  C27  128.92  3.000
 IRL  H26  C30  C32  107.23  3.000
 IRL  H26  C30  C31  106.14  3.000
 IRL  C32  C30  C31  110.02  3.000
 IRL  H26  C30  N29  109.59  3.000
 IRL  C31  C30  N29  113.68  3.000
 IRL  C32  C30  N29  109.92  3.000
 IRL  O43  C31  O42  124.09  3.000
 IRL  O43  C31  C30  113.29  3.000
 IRL  O42  C31  C30  122.60  3.000
 IRL  H28  C32  H27  105.89  3.000
 IRL  H28  C32  C33  110.82  3.000
 IRL  H27  C32  C33  108.98  3.000
 IRL  H28  C32  C30  108.52  3.000
 IRL  H27  C32  C30  107.73  3.000
 IRL  C33  C32  C30  114.51  3.000
 IRL  C37  C33  C34  105.82  3.000
 IRL  C34  C33  C32  128.76  3.000
 IRL  C37  C33  C32  125.30  3.000
 IRL  H29  C34  N35  119.63  3.000
 IRL  H29  C34  C33  130.21  3.000
 IRL  N35  C34  C33  110.16  3.000
 IRL  H30  N35  C36  125.77  3.000
 IRL  H30  N35  C34  124.68  3.000
 IRL  C36  N35  C34  109.55  3.000
 IRL  C38  C36  C37  122.27  3.000
 IRL  C38  C36  N35  130.53  3.000
 IRL  C37  C36  N35  107.18  3.000
 IRL  C41  C37  C36  118.89  3.000
 IRL  C36  C37  C33  107.29  3.000
 IRL  C41  C37  C33  133.81  3.000
 IRL  H31  C38  C39  121.20  3.000
 IRL  H31  C38  C36  121.34  3.000
 IRL  C39  C38  C36  117.46  3.000
 IRL  H32  C39  C40  119.41  3.000
 IRL  H32  C39  C38  119.34  3.000
 IRL  C40  C39  C38  121.25  3.000
 IRL  H33  C40  C41  119.67  3.000
 IRL  H33  C40  C39  119.24  3.000
 IRL  C41  C40  C39  121.09  3.000
 IRL  H34  C41  C40  120.18  3.000
 IRL  H34  C41  C37  120.78  3.000
 IRL  C40  C41  C37  119.04  3.000
 IRL  H35  O43  C31  110.13  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
 IRL  CONST_01  C4   C5   C6   C1      0.00   0.0  0
 IRL  CONST_02  C4   C3   C2   C1      0.00   0.0  0
 IRL  CONST_03  C5   C4   C3   C2      0.00   0.0  0
 IRL  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 IRL  CONST_05  C6   C5   C4   C3      0.00   0.0  0
 IRL  CONST_06  C6   C1   C2   C3      0.00   0.0  0
 IRL  CONST_07  C16  C17  C18  C13     0.00   0.0  0
 IRL  CONST_08  C16  C15  C14  C13     0.00   0.0  0
 IRL  CONST_09  C17  C18  C13  C14     0.00   0.0  0
 IRL  CONST_10  C17  C16  C15  C14     0.00   0.0  0
 IRL  CONST_11  C19  C16  C15  C14   180.00   0.0  0
 IRL  CONST_12  C18  C13  C14  C15     0.00   0.0  0
 IRL  CONST_13  C18  C17  C16  C15     0.00   0.0  0
 IRL  CONST_16  C23  C24  C19  C16   180.00   0.0  0
 IRL  CONST_17  C21  C20  C19  C16   180.00   0.0  0
 IRL  CONST_20  C19  C16  C17  C18   180.00   0.0  0
 IRL  CONST_21  C22  C23  C24  C19     0.00   0.0  0
 IRL  CONST_22  C22  C21  C20  C19     0.00   0.0  0
 IRL  CONST_23  C23  C24  C19  C20     0.00   0.0  0
 IRL  CONST_24  C23  C22  C21  C20     0.00   0.0  0
 IRL  CONST_25  C24  C19  C20  C21     0.00   0.0  0
 IRL  CONST_26  C24  C23  C22  C21     0.00   0.0  0
 IRL  CONST_27  C40  C41  C37  C33   180.00   0.0  0
 IRL  CONST_28  C38  C36  C37  C33   180.00   0.0  0
 IRL  CONST_29  N35  C36  C37  C33     0.00   0.0  0
 IRL  CONST_30  C36  N35  C34  C33     0.00   0.0  0
 IRL  CONST_31  C41  C37  C33  C34   180.00   0.0  0
 IRL  CONST_32  C36  C37  C33  C34     0.00   0.0  0
 IRL  CONST_33  C37  C36  N35  C34     0.00   0.0  0
 IRL  CONST_34  C38  C36  N35  C34   180.00   0.0  0
 IRL  CONST_35  C41  C37  C36  N35   180.00   0.0  0
 IRL  CONST_36  C39  C38  C36  N35   180.00   0.0  0
 IRL  CONST_37  C37  C33  C34  N35     0.00   0.0  0
 IRL  CONST_38  C40  C41  C37  C36     0.00   0.0  0
 IRL  CONST_39  C40  C39  C38  C36     0.00   0.0  0
 IRL  CONST_40  C39  C40  C41  C37     0.00   0.0  0
 IRL  CONST_41  C39  C38  C36  C37     0.00   0.0  0
 IRL  CONST_42  C41  C40  C39  C38     0.00   0.0  0
 IRL  CONST_43  C41  C37  C36  C38     0.00   0.0  0
 IRL  CONST_44  C8   C5   C6   C1    180.00   0.0  0
 IRL  CONST_45  C9   C3   C2   C1    180.00   0.0  0
 IRL  CONST_46  C8   C5   C4   C3    180.00   0.0  0
 IRL  CONST_47  C7   C1   C2   C3    180.00   0.0  0
 IRL  CONST_48  C9   C3   C4   C5    180.00   0.0  0
 IRL  CONST_49  C7   C1   C6   C5    180.00   0.0  0
 IRL  CONST_50  C17  C18  C13  C12   180.00   0.0  0
 IRL  CONST_51  C15  C14  C13  C12   180.00   0.0  0
 IRL  CONST_52  C41  C37  C33  C32     0.00   0.0  0
 IRL  CONST_53  C36  C37  C33  C32   180.00   0.0  0
 IRL  CONST_54  N35  C34  C33  C32   180.00   0.0  0
 IRL  CONST_55  H2   C4   C3   C2    180.00   0.0  0
 IRL  CONST_56  H3   C6   C1   C2    180.00   0.0  0
 IRL  CONST_57  H1   C2   C3   C4    180.00   0.0  0
 IRL  CONST_58  H15  C17  C18  C13   180.00   0.0  0
 IRL  CONST_59  H14  C15  C14  C13   180.00   0.0  0
 IRL  CONST_60  H16  C18  C13  C14   180.00   0.0  0
 IRL  CONST_61  H13  C14  C15  C16   180.00   0.0  0
 IRL  CONST_62  H21  C24  C19  C16     0.00   0.0  0
 IRL  CONST_63  H17  C20  C19  C16     0.00   0.0  0
 IRL  CONST_64  H20  C23  C24  C19   180.00   0.0  0
 IRL  CONST_65  H18  C21  C20  C19   180.00   0.0  0
 IRL  CONST_66  H19  C22  C21  C20   180.00   0.0  0
 IRL  CONST_67  H34  C41  C37  C33     0.00   0.0  0
 IRL  CONST_68  H30  N35  C34  C33   180.00   0.0  0
 IRL  CONST_69  H31  C38  C36  N35     0.00   0.0  0
 IRL  CONST_70  H32  C39  C38  C36   180.00   0.0  0
 IRL  CONST_71  H29  C34  N35  C36   180.00   0.0  0
 IRL  CONST_72  H33  C40  C41  C37   180.00   0.0  0
 IRL  CONST_74  C11  N10  C9   C3    180.00   0.0  0
 IRL  CONST_75  O26  C9   N10  C11     0.00   0.0  0
 IRL  CONST_76  C30  N29  C27  C11     0.00   0.0  0
 IRL  CONST_78  C30  N29  C27  O28   180.00   0.0  0
 IRL  CONST_79  H25  N29  C27  C11   180.00   0.0  0
 IRL  CONST_80  H35  O43  C31  C30   180.00   0.0  0
 IRL  Var_01    O26  C9   C3   C2    123.06  30.0  2
 IRL  Var_02    C18  C13  C12  C11    68.14  30.0  2
 IRL  Var_03    C37  C33  C32  C30   123.60  30.0  2
 IRL  Var_04    H4   C7   C1   C2   -102.14  30.0  2
 IRL  Var_05    H7   C8   C5   C4    106.68  30.0  2
 IRL  Var_06    H22  C25  N10  C9   -125.29  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
 IRL  chir_01  C11  N10  C12  C27  negativ
 IRL  chir_02  C30  N29  C31  C32  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
 IRL  plan-1  C1   0.020
 IRL  plan-1  C2   0.020
 IRL  plan-1  C3   0.020
 IRL  plan-1  C4   0.020
 IRL  plan-1  C5   0.020
 IRL  plan-1  C6   0.020
 IRL  plan-1  C7   0.020
 IRL  plan-1  C8   0.020
 IRL  plan-1  C9   0.020
 IRL  plan-1  H1   0.020
 IRL  plan-1  H2   0.020
 IRL  plan-1  H3   0.020
 IRL  plan-2  C12  0.020
 IRL  plan-2  C13  0.020
 IRL  plan-2  C14  0.020
 IRL  plan-2  C15  0.020
 IRL  plan-2  C16  0.020
 IRL  plan-2  C17  0.020
 IRL  plan-2  C18  0.020
 IRL  plan-2  C19  0.020
 IRL  plan-2  H13  0.020
 IRL  plan-2  H14  0.020
 IRL  plan-2  H15  0.020
 IRL  plan-2  H16  0.020
 IRL  plan-3  C16  0.020
 IRL  plan-3  C19  0.020
 IRL  plan-3  C20  0.020
 IRL  plan-3  C21  0.020
 IRL  plan-3  C22  0.020
 IRL  plan-3  C23  0.020
 IRL  plan-3  C24  0.020
 IRL  plan-3  H17  0.020
 IRL  plan-3  H18  0.020
 IRL  plan-3  H19  0.020
 IRL  plan-3  H20  0.020
 IRL  plan-3  H21  0.020
 IRL  plan-4  C32  0.020
 IRL  plan-4  C33  0.020
 IRL  plan-4  C34  0.020
 IRL  plan-4  N35  0.020
 IRL  plan-4  C36  0.020
 IRL  plan-4  C37  0.020
 IRL  plan-4  C38  0.020
 IRL  plan-4  C39  0.020
 IRL  plan-4  C40  0.020
 IRL  plan-4  C41  0.020
 IRL  plan-4  H29  0.020
 IRL  plan-4  H30  0.020
 IRL  plan-4  H31  0.020
 IRL  plan-4  H32  0.020
 IRL  plan-4  H33  0.020
 IRL  plan-4  H34  0.020
 IRL  plan-5  C3   0.020
 IRL  plan-5  C9   0.020
 IRL  plan-5  N10  0.020
 IRL  plan-5  C11  0.020
 IRL  plan-5  C25  0.020
 IRL  plan-5  O26  0.020
 IRL  plan-6  C11  0.020
 IRL  plan-6  C27  0.020
 IRL  plan-6  O28  0.020
 IRL  plan-6  N29  0.020
 IRL  plan-6  C30  0.020
 IRL  plan-6  H25  0.020
 IRL  plan-7  C30  0.020
 IRL  plan-7  C31  0.020
 IRL  plan-7  O42  0.020
 IRL  plan-7  O43  0.020
 IRL  plan-7  H35  0.020

