# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri May 22 14:39:31 2020
#   Inital geometry file: a 230 line input string
#   Ligand name: N-(tert-butylcarbamoyl)-3-methyl-L-valyl-(4R)-N-[(1R,2S)-1-carboxy-2-ethenylcyclopropyl]-4-[(7-methoxy-2-phenylquinolin-4-yl)oxy]-L-prolinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C(=O)N[C@@]4(C[C@H]4C=C)C(O)=O)cc(nc2c1)c5ccccc5
#
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
 1RR  1RR  N-(tert-butylcarbamoyl)-3-methyl-L-valyl-(4R)-N-[(1R,2S)-1-carboxy-2-ethenylcyclopropyl]-4-[(7-methoxy-2-phenylquinolin-4-yl)oxy]-L-prolinamide  ligand  96  50  .  2022-09-22  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_1RR
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
 1RR  C24  C  C      0   0.750  -2.6188   3.7597  -0.5728
 1RR  N30  N  NH1    0  -0.695  -3.5180   4.5412  -1.2222
 1RR  O31  O  O      0  -0.539  -1.4167   3.9996  -0.5194
 1RR  C35  C  CT     0   0.102  -3.2463   5.8648  -1.7889
 1RR  C40  C  CH3    0  -0.642  -2.7773   6.8477  -0.7133
 1RR  C41  C  CH3    0  -0.639  -2.2218   5.7806  -2.9205
 1RR  C42  C  CH3    0  -0.677  -4.5759   6.3524  -2.3629
 1RR  N21  N  NH1    0  -0.680  -3.1726   2.6647   0.0316
 1RR  C18  C  CH1    0  -0.179  -2.3706   1.6380   0.6440
 1RR  C22  C  CT     0  -0.086  -2.8251   1.3316   2.1004
 1RR  C25  C  CH3    0  -0.638  -2.7213   2.6322   2.9000
 1RR  C26  C  CH3    0  -0.662  -4.2608   0.8091   2.1729
 1RR  C27  C  CH3    0  -0.677  -1.8879   0.2987   2.7300
 1RR  C16  C  C      0   0.587  -2.4149   0.4018  -0.2516
 1RR  O19  O  O      0  -0.480  -3.4818  -0.0009  -0.6911
 1RR  C7   C  C      0   0.606  -1.7553  -2.6049  -0.4144
 1RR  C15  C  CH2    0  -0.287   0.0842   0.1896  -0.1928
 1RR  C17  C  CR15   0  -0.007   0.9520  -0.9984  -0.6269
 1RR  C28  C  CR6    0  -0.056   4.4038   0.1680  -0.9491
 1RR  C11  C  CR15   0  -0.246  -1.2976  -1.4593  -1.3165
 1RR  O12  O  O      0  -0.485  -1.3006  -2.7274   0.7120
 1RR  N13  N  NR5    0  -0.472  -1.2612  -0.2229  -0.5552
 1RR  C14  C  CH2    0  -0.495   0.1555  -1.6495  -1.7456
 1RR  O20  O  O2     0  -0.465   2.2142  -0.6094  -1.1414
 1RR  C23  C  C      0   0.500   3.1795  -0.1931  -0.3224
 1RR  C29  C  C1     0  -0.470   3.0734  -0.0843   1.0407
 1RR  C32  C  CR6    0   0.230   5.4467   0.6390  -0.1147
 1RR  C33  C  CR16   0  -0.280   4.6204   0.0905  -2.3365
 1RR  C34  C  C      0   0.217   4.1829   0.3887   1.7808
 1RR  N36  N  N      0  -0.489   5.3171   0.7408   1.2301
 1RR  C37  C  CR16   0  -0.423   6.6697   1.0174  -0.6947
 1RR  C38  C  CR16   0  -0.372   5.8194   0.4619  -2.8866
 1RR  C39  C  CR6    0   0.070   4.0793   0.5326   3.2516
 1RR  C43  C  CR6    0   0.400   6.8612   0.9348  -2.0573
 1RR  C44  C  CR16   0  -0.285   4.8944   1.4508   3.9164
 1RR  C45  C  CR16   0  -0.321   3.1842  -0.2314   4.0014
 1RR  O46  O  O2     0  -0.469   8.0591   1.3204  -2.5254
 1RR  C47  C  CR16   0  -0.239   4.8054   1.6104   5.2899
 1RR  C48  C  CR16   0  -0.237   3.1005  -0.0770   5.3777
 1RR  C49  C  CH3    0  -0.440   8.3108   1.2502  -3.9170
 1RR  C50  C  CR16   0  -0.261   3.9073   0.8472   6.0265
 1RR  C1   C  CT     0   0.043  -3.1690  -4.5514  -0.2343
 1RR  C2   C  CH1    0  -0.339  -3.2845  -5.8480  -1.0238
 1RR  C3   C  CH2    0  -0.449  -2.2709  -5.7020   0.0724
 1RR  C6   C  C1     0  -0.134  -4.4385  -6.7547  -0.9054
 1RR  C10  C  C2     0  -0.561  -4.9697  -7.4062  -1.9371
 1RR  C5   C  C      0   0.415  -4.2675  -4.1482   0.7568
 1RR  O8   O  O      0  -0.605  -4.5877  -4.9977   1.6133
 1RR  O9   O  OC    -1  -0.572  -4.7476  -3.0141   0.6058
 1RR  H27  H  HNH1   0   0.387  -4.4921   4.3176  -1.0937
 1RR  H31  H  HCH3   0   0.236  -1.8260   6.5447  -0.2785
 1RR  H32  H  HCH3   0   0.221  -2.6481   7.8429  -1.1425
 1RR  H33  H  HCH3   0   0.223  -3.5123   6.9221   0.0903
 1RR  H34  H  HCH3   0   0.223  -2.5490   5.0770  -3.6879
 1RR  H35  H  HCH3   0   0.219  -2.1089   6.7589  -3.3906
 1RR  H36  H  HCH3   0   0.238  -1.2451   5.4665  -2.5601
 1RR  H37  H  HCH3   0   0.234  -5.3470   6.4068  -1.5909
 1RR  H38  H  HCH3   0   0.239  -4.4608   7.3507  -2.7844
 1RR  H39  H  HCH3   0   0.237  -4.9331   5.6927  -3.1559
 1RR  H19  H  HNH1   0   0.386  -4.1265   2.4225  -0.1858
 1RR  H18  H  HCH1   0   0.277  -1.3581   2.0357   0.7079
 1RR  H20  H  HCH3   0   0.232  -3.3883   3.4022   2.5118
 1RR  H21  H  HCH3   0   0.228  -2.9886   2.4542   3.9435
 1RR  H22  H  HCH3   0   0.222  -1.7037   3.0293   2.8805
 1RR  H7   H  HCH3   0   0.250  -4.3699  -0.1765   1.7202
 1RR  H8   H  HCH3   0   0.223  -4.5579   0.7277   3.2209
 1RR  H9   H  HCH3   0   0.217  -4.9709   1.4871   1.6945
 1RR  H23  H  HCH3   0   0.218  -0.8596   0.6666   2.7704
 1RR  H24  H  HCH3   0   0.237  -2.1974   0.0961   3.7570
 1RR  H25  H  HCH3   0   0.254  -1.8872  -0.6524   2.1950
 1RR  H4   H  HCH2   0   0.256   0.1731   0.3872   0.8738
 1RR  H5   H  HCH2   0   0.267   0.3827   1.0953  -0.7299
 1RR  H6   H  HCR5   0   0.269   1.0868  -1.6987   0.2015
 1RR  H15  H  HCR5   0   0.287  -1.9513  -1.3627  -2.1845
 1RR  H16  H  HCH2   0   0.276   0.3305  -1.1094  -2.6786
 1RR  H17  H  HCH2   0   0.280   0.4217  -2.6936  -1.9071
 1RR  H26  H  H      0   0.258   2.1561  -0.3228   1.5560
 1RR  H28  H  HCR6   0   0.267   3.8354  -0.2665  -2.9890
 1RR  H29  H  HCR6   0   0.263   7.4629   1.3772  -0.0511
 1RR  H30  H  HCR6   0   0.287   5.9475   0.3860  -3.9573
 1RR  H40  H  HCR6   0   0.254   5.5946   2.0464   3.3463
 1RR  H41  H  HCR6   0   0.252   2.5590  -0.9752   3.5236
 1RR  H42  H  HCR6   0   0.259   5.4365   2.3349   5.7883
 1RR  H43  H  HCR6   0   0.261   2.4049  -0.6830   5.9432
 1RR  H44  H  HCH3   0   0.263   9.3243   1.6147  -4.0631
 1RR  H45  H  HCH3   0   0.232   8.2488   0.2257  -4.2917
 1RR  H46  H  HCH3   0   0.232   7.6252   1.8797  -4.4892
 1RR  H47  H  HCR6   0   0.261   3.8383   0.9721   7.0993
 1RR  H13  H  HNH1   0   0.393  -3.0621  -3.1989  -1.8299
 1RR  H10  H  HCH1   0   0.257  -2.8877  -5.7709  -2.0324
 1RR  H11  H  HCH2   0   0.254  -1.2297  -5.6287  -0.2138
 1RR  H12  H  HCH2   0   0.252  -2.4555  -6.2247   1.0011
 1RR  H1   H  H      0   0.246  -4.8545  -6.8887   0.0855
 1RR  H2   H  H      0   0.230  -4.5845  -7.2979  -2.9446
 1RR  H3   H  H      0   0.233  -5.8117  -8.0734  -1.8091
 1RR  N4   N  NH1    0  -0.654  -2.5946  -3.4798  -0.9824

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
 1RR  O8   C5   deloc     1.248  0.020  1.248
 1RR  O9   C5   deloc     1.241  0.020  1.241
 1RR  C50  C47  aromatic  1.390  0.020  1.390
 1RR  C50  C48  aromatic  1.388  0.020  1.388
 1RR  C5   C1   single    1.533  0.020  1.533
 1RR  C47  C44  aromatic  1.386  0.020  1.386
 1RR  C48  C45  aromatic  1.387  0.020  1.387
 1RR  C44  C39  aromatic  1.396  0.020  1.396
 1RR  C45  C39  aromatic  1.395  0.020  1.395
 1RR  C39  C34  single    1.481  0.020  1.481
 1RR  C1   C3   single    1.491  0.020  1.491
 1RR  C1   N4   single    1.428  0.020  1.428
 1RR  C1   C2   single    1.522  0.020  1.522
 1RR  C3   C2   single    1.500  0.020  1.500
 1RR  N4   C7   single    1.339  0.020  1.339
 1RR  C34  N36  aromatic  1.309  0.020  1.309
 1RR  C34  C29  aromatic  1.415  0.020  1.415
 1RR  C6   C2   single    1.472  0.020  1.472
 1RR  C6   C10  double    1.331  0.020  1.331
 1RR  C7   O12  double    1.221  0.020  1.221
 1RR  C7   C11  single    1.528  0.020  1.528
 1RR  N36  C32  aromatic  1.355  0.020  1.355
 1RR  C14  C11  single    1.527  0.020  1.527
 1RR  C14  C17  single    1.520  0.020  1.520
 1RR  C29  C23  aromatic  1.372  0.020  1.372
 1RR  C11  N13  single    1.452  0.020  1.452
 1RR  C32  C37  aromatic  1.405  0.020  1.405
 1RR  C32  C28  aromatic  1.416  0.020  1.416
 1RR  C23  C28  aromatic  1.422  0.020  1.422
 1RR  C23  O20  single    1.333  0.020  1.333
 1RR  C17  O20  single    1.417  0.020  1.417
 1RR  C17  C15  single    1.534  0.020  1.534
 1RR  C37  C43  aromatic  1.379  0.020  1.379
 1RR  C28  C33  aromatic  1.406  0.020  1.406
 1RR  N13  C15  single    1.453  0.020  1.453
 1RR  N13  C16  single    1.347  0.020  1.347
 1RR  C43  C38  aromatic  1.413  0.020  1.413
 1RR  C43  O46  single    1.343  0.020  1.343
 1RR  C33  C38  aromatic  1.370  0.020  1.370
 1RR  C49  O46  single    1.416  0.020  1.416
 1RR  O19  C16  double    1.222  0.020  1.222
 1RR  C16  C18  single    1.527  0.020  1.527
 1RR  C25  C22  single    1.530  0.020  1.530
 1RR  C18  C22  single    1.556  0.020  1.556
 1RR  C18  N21  single    1.440  0.020  1.440
 1RR  C27  C22  single    1.530  0.020  1.530
 1RR  C22  C26  single    1.530  0.020  1.530
 1RR  N21  C24  single    1.368  0.020  1.368
 1RR  O31  C24  double    1.227  0.020  1.227
 1RR  C24  N30  single    1.357  0.020  1.357
 1RR  C40  C35  single    1.531  0.020  1.531
 1RR  N30  C35  single    1.465  0.020  1.465
 1RR  C35  C41  single    1.529  0.020  1.529
 1RR  C35  C42  single    1.528  0.020  1.528
 1RR  C6   H1   single    0.930  0.020  1.080
 1RR  C10  H2   single    0.930  0.020  1.080
 1RR  C10  H3   single    0.930  0.020  1.080
 1RR  C15  H4   single    0.970  0.020  1.090
 1RR  C15  H5   single    0.970  0.020  1.090
 1RR  C17  H6   single    0.970  0.020  1.090
 1RR  C26  H7   single    0.970  0.020  1.090
 1RR  C26  H8   single    0.970  0.020  1.090
 1RR  C26  H9   single    0.970  0.020  1.090
 1RR  C2   H10  single    0.970  0.020  1.090
 1RR  C3   H11  single    0.970  0.020  1.090
 1RR  C3   H12  single    0.970  0.020  1.090
 1RR  N4   H13  single    0.890  0.020  1.040
 1RR  C11  H15  single    0.970  0.020  1.090
 1RR  C14  H16  single    0.970  0.020  1.090
 1RR  C14  H17  single    0.970  0.020  1.090
 1RR  C18  H18  single    0.970  0.020  1.090
 1RR  N21  H19  single    0.860  0.020  1.020
 1RR  C25  H20  single    0.970  0.020  1.090
 1RR  C25  H21  single    0.970  0.020  1.090
 1RR  C25  H22  single    0.970  0.020  1.090
 1RR  C27  H23  single    0.970  0.020  1.090
 1RR  C27  H24  single    0.970  0.020  1.090
 1RR  C27  H25  single    0.970  0.020  1.090
 1RR  C29  H26  single    0.930  0.020  1.080
 1RR  N30  H27  single    0.860  0.020  1.020
 1RR  C33  H28  single    0.930  0.020  1.080
 1RR  C37  H29  single    0.930  0.020  1.080
 1RR  C38  H30  single    0.930  0.020  1.080
 1RR  C40  H31  single    0.970  0.020  1.090
 1RR  C40  H32  single    0.970  0.020  1.090
 1RR  C40  H33  single    0.970  0.020  1.090
 1RR  C41  H34  single    0.970  0.020  1.090
 1RR  C41  H35  single    0.970  0.020  1.090
 1RR  C41  H36  single    0.970  0.020  1.090
 1RR  C42  H37  single    0.970  0.020  1.090
 1RR  C42  H38  single    0.970  0.020  1.090
 1RR  C42  H39  single    0.970  0.020  1.090
 1RR  C44  H40  single    0.930  0.020  1.080
 1RR  C45  H41  single    0.930  0.020  1.080
 1RR  C47  H42  single    0.930  0.020  1.080
 1RR  C48  H43  single    0.930  0.020  1.080
 1RR  C49  H44  single    0.970  0.020  1.090
 1RR  C49  H45  single    0.970  0.020  1.090
 1RR  C49  H46  single    0.970  0.020  1.090
 1RR  C50  H47  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
 1RR  N21  C24  O31  122.27  3.000
 1RR  O31  C24  N30  123.88  3.000
 1RR  N21  C24  N30  113.85  3.000
 1RR  H27  N30  C35  115.40  3.000
 1RR  H27  N30  C24  116.86  3.000
 1RR  C35  N30  C24  125.63  3.000
 1RR  C42  C35  C41  108.82  3.000
 1RR  C42  C35  C40  109.01  3.000
 1RR  C41  C35  C40  110.49  3.000
 1RR  C42  C35  N30  105.79  3.000
 1RR  C41  C35  N30  111.15  3.000
 1RR  C40  C35  N30  111.41  3.000
 1RR  H33  C40  H32  107.88  3.000
 1RR  H33  C40  H31  108.25  3.000
 1RR  H32  C40  H31  107.90  3.000
 1RR  H33  C40  C35  110.78  3.000
 1RR  H32  C40  C35  110.21  3.000
 1RR  H31  C40  C35  111.69  3.000
 1RR  H36  C41  H35  107.99  3.000
 1RR  H36  C41  H34  108.43  3.000
 1RR  H35  C41  H34  107.83  3.000
 1RR  H36  C41  C35  111.87  3.000
 1RR  H35  C41  C35  109.81  3.000
 1RR  H34  C41  C35  110.79  3.000
 1RR  H39  C42  H38  107.89  3.000
 1RR  H39  C42  H37  108.21  3.000
 1RR  H38  C42  H37  107.60  3.000
 1RR  H39  C42  C35  111.39  3.000
 1RR  H38  C42  C35  110.22  3.000
 1RR  H37  C42  C35  111.39  3.000
 1RR  H19  N21  C18  116.60  3.000
 1RR  H19  N21  C24  118.70  3.000
 1RR  C18  N21  C24  122.23  3.000
 1RR  H18  C18  C16  110.90  3.000
 1RR  H18  C18  C22  106.76  3.000
 1RR  C16  C18  C22  112.40  3.000
 1RR  H18  C18  N21  106.40  3.000
 1RR  C22  C18  N21  112.07  3.000
 1RR  C16  C18  N21  108.16  3.000
 1RR  C27  C22  C26  108.95  3.000
 1RR  C26  C22  C25  109.22  3.000
 1RR  C27  C22  C25  108.49  3.000
 1RR  C26  C22  C18  112.70  3.000
 1RR  C27  C22  C18  109.82  3.000
 1RR  C25  C22  C18  107.58  3.000
 1RR  H22  C25  H21  107.72  3.000
 1RR  H22  C25  H20  107.87  3.000
 1RR  H21  C25  H20  107.80  3.000
 1RR  H22  C25  C22  111.27  3.000
 1RR  H21  C25  C22  110.14  3.000
 1RR  H20  C25  C22  111.88  3.000
 1RR  H9   C26  H8   106.84  3.000
 1RR  H9   C26  H7   108.32  3.000
 1RR  H8   C26  H7   107.69  3.000
 1RR  H9   C26  C22  112.17  3.000
 1RR  H8   C26  C22  109.05  3.000
 1RR  H7   C26  C22  112.53  3.000
 1RR  H25  C27  H24  107.44  3.000
 1RR  H25  C27  H23  108.11  3.000
 1RR  H24  C27  H23  107.13  3.000
 1RR  H25  C27  C22  112.77  3.000
 1RR  H24  C27  C22  109.79  3.000
 1RR  H23  C27  C22  111.36  3.000
 1RR  N13  C16  O19  120.93  3.000
 1RR  O19  C16  C18  120.20  3.000
 1RR  N13  C16  C18  118.88  3.000
 1RR  N4   C7   O12  124.01  3.000
 1RR  O12  C7   C11  120.55  3.000
 1RR  N4   C7   C11  115.29  3.000
 1RR  H5   C15  H4   107.96  3.000
 1RR  H5   C15  N13  111.41  3.000
 1RR  H4   C15  N13  111.82  3.000
 1RR  H5   C15  C17  110.34  3.000
 1RR  H4   C15  C17  111.82  3.000
 1RR  N13  C15  C17  103.49  3.000
 1RR  H6   C17  O20  109.94  3.000
 1RR  H6   C17  C14  110.37  3.000
 1RR  O20  C17  C14  108.49  3.000
 1RR  H6   C17  C15  110.58  3.000
 1RR  O20  C17  C15  113.20  3.000
 1RR  C14  C17  C15  104.10  3.000
 1RR  C33  C28  C32  119.09  3.000
 1RR  C33  C28  C23  123.60  3.000
 1RR  C32  C28  C23  117.31  3.000
 1RR  H15  C11  C14  110.96  3.000
 1RR  H15  C11  N13  110.89  3.000
 1RR  C14  C11  N13  103.27  3.000
 1RR  H15  C11  C7   110.89  3.000
 1RR  N13  C11  C7   109.64  3.000
 1RR  C14  C11  C7   110.95  3.000
 1RR  C11  N13  C15  113.30  3.000
 1RR  C15  N13  C16  127.24  3.000
 1RR  C11  N13  C16  119.45  3.000
 1RR  H17  C14  H16  107.94  3.000
 1RR  H17  C14  C11  113.17  3.000
 1RR  H16  C14  C11  109.33  3.000
 1RR  H17  C14  C17  113.05  3.000
 1RR  H16  C14  C17  109.45  3.000
 1RR  C11  C14  C17  103.80  3.000
 1RR  C23  O20  C17  120.51  3.000
 1RR  C29  C23  O20  125.41  3.000
 1RR  O20  C23  C28  115.60  3.000
 1RR  C29  C23  C28  118.98  3.000
 1RR  H26  C29  C34  119.38  3.000
 1RR  H26  C29  C23  121.54  3.000
 1RR  C34  C29  C23  119.06  3.000
 1RR  C37  C32  N36  118.20  3.000
 1RR  C37  C32  C28  119.16  3.000
 1RR  N36  C32  C28  122.64  3.000
 1RR  H28  C33  C38  118.83  3.000
 1RR  H28  C33  C28  120.11  3.000
 1RR  C38  C33  C28  121.05  3.000
 1RR  C39  C34  N36  116.88  3.000
 1RR  N36  C34  C29  123.31  3.000
 1RR  C39  C34  C29  119.80  3.000
 1RR  C34  N36  C32  118.70  3.000
 1RR  H29  C37  C43  120.37  3.000
 1RR  H29  C37  C32  118.79  3.000
 1RR  C43  C37  C32  120.84  3.000
 1RR  H30  C38  C43  121.16  3.000
 1RR  H30  C38  C33  118.83  3.000
 1RR  C43  C38  C33  120.01  3.000
 1RR  C45  C39  C44  118.60  3.000
 1RR  C45  C39  C34  121.68  3.000
 1RR  C44  C39  C34  119.72  3.000
 1RR  O46  C43  C38  123.32  3.000
 1RR  O46  C43  C37  116.83  3.000
 1RR  C38  C43  C37  119.85  3.000
 1RR  H40  C44  C47  120.04  3.000
 1RR  H40  C44  C39  119.28  3.000
 1RR  C47  C44  C39  120.68  3.000
 1RR  H41  C45  C48  118.64  3.000
 1RR  H41  C45  C39  120.62  3.000
 1RR  C48  C45  C39  120.72  3.000
 1RR  C49  O46  C43  119.14  3.000
 1RR  H42  C47  C50  120.02  3.000
 1RR  H42  C47  C44  119.74  3.000
 1RR  C50  C47  C44  120.24  3.000
 1RR  H43  C48  C50  120.15  3.000
 1RR  H43  C48  C45  119.66  3.000
 1RR  C50  C48  C45  120.18  3.000
 1RR  H46  C49  H45  108.97  3.000
 1RR  H46  C49  H44  108.75  3.000
 1RR  H45  C49  H44  108.74  3.000
 1RR  H46  C49  O46  112.00  3.000
 1RR  H45  C49  O46  111.93  3.000
 1RR  H44  C49  O46  106.33  3.000
 1RR  H47  C50  C48  120.21  3.000
 1RR  H47  C50  C47  120.21  3.000
 1RR  C48  C50  C47  119.58  3.000
 1RR  C5   C1   C3   120.09  3.000
 1RR  C3   C1   C2    59.69  3.000
 1RR  C5   C1   C2   120.31  3.000
 1RR  C2   C1   N4   113.46  3.000
 1RR  C3   C1   N4   116.39  3.000
 1RR  C5   C1   N4   115.44  3.000
 1RR  H10  C2   C6   113.86  3.000
 1RR  H10  C2   C3   115.13  3.000
 1RR  C6   C2   C3   122.06  3.000
 1RR  H10  C2   C1   113.15  3.000
 1RR  C6   C2   C1   122.84  3.000
 1RR  C3   C2   C1    59.13  3.000
 1RR  H12  C3   H11  115.09  3.000
 1RR  H12  C3   C2   117.71  3.000
 1RR  H11  C3   C2   117.60  3.000
 1RR  H12  C3   C1   116.52  3.000
 1RR  H11  C3   C1   118.21  3.000
 1RR  C2   C3   C1    61.18  3.000
 1RR  H1   C6   C10  119.70  3.000
 1RR  H1   C6   C2   116.80  3.000
 1RR  C10  C6   C2   123.50  3.000
 1RR  H3   C10  H2   116.62  3.000
 1RR  H3   C10  C6   121.39  3.000
 1RR  H2   C10  C6   121.99  3.000
 1RR  O9   C5   O8   127.33  3.000
 1RR  O9   C5   C1   116.03  3.000
 1RR  O8   C5   C1   116.64  3.000
 1RR  H13  N4   C1   117.59  3.000
 1RR  H13  N4   C7   117.74  3.000
 1RR  C1   N4   C7   121.36  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
 1RR  CONST_01  C34  N36  C32  C28     0.00   0.0  0
 1RR  CONST_02  C43  C37  C32  C28     0.00   0.0  0
 1RR  CONST_03  C34  C29  C23  C28     0.00   0.0  0
 1RR  CONST_04  C43  C38  C33  C28     0.00   0.0  0
 1RR  CONST_05  C39  C34  C29  C23   180.00   0.0  0
 1RR  CONST_06  N36  C34  C29  C23     0.00   0.0  0
 1RR  CONST_07  N36  C32  C28  C23     0.00   0.0  0
 1RR  CONST_08  C37  C32  C28  C23   180.00   0.0  0
 1RR  CONST_09  C38  C33  C28  C23   180.00   0.0  0
 1RR  CONST_12  C32  N36  C34  C29     0.00   0.0  0
 1RR  CONST_13  C32  C28  C23  C29     0.00   0.0  0
 1RR  CONST_14  C33  C28  C23  C29   180.00   0.0  0
 1RR  CONST_15  C39  C34  N36  C32   180.00   0.0  0
 1RR  CONST_16  C38  C43  C37  C32     0.00   0.0  0
 1RR  CONST_17  C38  C33  C28  C32     0.00   0.0  0
 1RR  CONST_18  N36  C32  C28  C33   180.00   0.0  0
 1RR  CONST_19  C37  C32  C28  C33     0.00   0.0  0
 1RR  CONST_20  C37  C43  C38  C33     0.00   0.0  0
 1RR  CONST_21  C47  C44  C39  C34   180.00   0.0  0
 1RR  CONST_22  C48  C45  C39  C34   180.00   0.0  0
 1RR  CONST_23  C37  C32  N36  C34   180.00   0.0  0
 1RR  CONST_26  C43  C37  C32  N36   180.00   0.0  0
 1RR  CONST_27  C50  C47  C44  C39     0.00   0.0  0
 1RR  CONST_28  C50  C48  C45  C39     0.00   0.0  0
 1RR  CONST_29  C48  C50  C47  C44     0.00   0.0  0
 1RR  CONST_30  C48  C45  C39  C44     0.00   0.0  0
 1RR  CONST_31  C47  C50  C48  C45     0.00   0.0  0
 1RR  CONST_32  C47  C44  C39  C45     0.00   0.0  0
 1RR  CONST_33  C34  C29  C23  O20   180.00   0.0  0
 1RR  CONST_34  C32  C28  C23  O20   180.00   0.0  0
 1RR  CONST_35  C33  C28  C23  O20     0.00   0.0  0
 1RR  CONST_36  O46  C43  C37  C32   180.00   0.0  0
 1RR  CONST_37  O46  C43  C38  C33   180.00   0.0  0
 1RR  CONST_38  H29  C37  C32  C28   180.00   0.0  0
 1RR  CONST_39  H26  C29  C23  C28   180.00   0.0  0
 1RR  CONST_40  H30  C38  C33  C28   180.00   0.0  0
 1RR  CONST_41  H28  C33  C28  C23     0.00   0.0  0
 1RR  CONST_42  H40  C44  C39  C34     0.00   0.0  0
 1RR  CONST_43  H41  C45  C39  C34     0.00   0.0  0
 1RR  CONST_44  H42  C47  C44  C39   180.00   0.0  0
 1RR  CONST_45  H43  C48  C45  C39   180.00   0.0  0
 1RR  CONST_46  H47  C50  C47  C44   180.00   0.0  0
 1RR  CONST_47  C11  N13  C16  C18   180.00   0.0  0
 1RR  CONST_48  C15  N13  C16  C18     0.00   0.0  0
 1RR  CONST_49  C11  N13  C16  O19     0.00   0.0  0
 1RR  CONST_50  C15  N13  C16  O19   180.00   0.0  0
 1RR  CONST_51  C1   N4   C7   C11   180.00   0.0  0
 1RR  CONST_52  C1   N4   C7   O12     0.00   0.0  0
 1RR  CONST_54  C18  N21  C24  O31     0.00   0.0  0
 1RR  CONST_55  C35  N30  C24  O31     0.00   0.0  0
 1RR  CONST_56  C18  N21  C24  N30   180.00   0.0  0
 1RR  CONST_57  N21  C24  N30  C35   180.00   0.0  0
 1RR  CONST_58  H19  N21  C24  O31   180.00   0.0  0
 1RR  CONST_59  H27  N30  C24  O31   180.00   0.0  0
 1RR  Var_01    C11  N13  C15  C17    -7.34  30.0  1
 1RR  Var_02    C29  C23  O20  C17    -0.59  30.0  1
 1RR  Var_03    C2   C3   C1   N4   -102.98  30.0  1
 1RR  Var_04    C6   C2   C3   C1   -111.78  30.0  1
 1RR  Var_05    C3   C1   N4   C7    -75.46  30.0  1
 1RR  Var_06    C10  C6   C2   C1    141.71  30.0  1
 1RR  Var_07    O8   C5   C1   C2     52.52  30.0  3
 1RR  Var_08    H2   C10  C6   C2     -0.69   0.0  2
 1RR  Var_09    H44  C49  O46  C43   179.54  30.0  3
 1RR  Var_10    C40  C35  N30  C24   -59.66  30.0  3
 1RR  Var_11    H31  C40  C35  N30    64.03  30.0  3
 1RR  Var_12    H34  C41  C35  N30    55.47  30.0  3
 1RR  Var_13    H37  C42  C35  N30    59.23  30.0  3
 1RR  Var_14    H20  C25  C22  C18    62.67  30.0  3
 1RR  Var_15    H23  C27  C22  C18    60.61  30.0  3
 1RR  Var_16    H7   C26  C22  C18    67.26  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
 1RR  chir_01  C18  C16  C22  N21  positiv
 1RR  chir_02  C17  O20  C14  C15  positiv
 1RR  chir_03  C11  N13  C14  C7   negativ
 1RR  chir_04  C1   C3   N4   C2   both
 1RR  chir_05  C2   C1   C3   C6   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
 1RR  plan-1  C1   0.020
 1RR  plan-1  C5   0.020
 1RR  plan-1  O8   0.020
 1RR  plan-1  O9   0.020
 1RR  plan-2  C2   0.020
 1RR  plan-2  C6   0.020
 1RR  plan-2  C10  0.020
 1RR  plan-2  H1   0.020
 1RR  plan-2  H2   0.020
 1RR  plan-2  H3   0.020
 1RR  plan-3  C34  0.020
 1RR  plan-3  C39  0.020
 1RR  plan-3  C44  0.020
 1RR  plan-3  C45  0.020
 1RR  plan-3  C47  0.020
 1RR  plan-3  C48  0.020
 1RR  plan-3  C50  0.020
 1RR  plan-3  H40  0.020
 1RR  plan-3  H41  0.020
 1RR  plan-3  H42  0.020
 1RR  plan-3  H43  0.020
 1RR  plan-3  H47  0.020
 1RR  plan-4  C28  0.020
 1RR  plan-4  O20  0.020
 1RR  plan-4  C23  0.020
 1RR  plan-4  C29  0.020
 1RR  plan-4  C32  0.020
 1RR  plan-4  C33  0.020
 1RR  plan-4  C34  0.020
 1RR  plan-4  N36  0.020
 1RR  plan-4  C37  0.020
 1RR  plan-4  C38  0.020
 1RR  plan-4  C39  0.020
 1RR  plan-4  C43  0.020
 1RR  plan-4  O46  0.020
 1RR  plan-4  H26  0.020
 1RR  plan-4  H28  0.020
 1RR  plan-4  H29  0.020
 1RR  plan-4  H30  0.020
 1RR  plan-5  C18  0.020
 1RR  plan-5  C16  0.020
 1RR  plan-5  O19  0.020
 1RR  plan-5  C15  0.020
 1RR  plan-5  C11  0.020
 1RR  plan-5  N13  0.020
 1RR  plan-6  C7   0.020
 1RR  plan-6  C11  0.020
 1RR  plan-6  O12  0.020
 1RR  plan-6  C1   0.020
 1RR  plan-6  H13  0.020
 1RR  plan-6  N4   0.020
 1RR  plan-7  C24  0.020
 1RR  plan-7  N30  0.020
 1RR  plan-7  O31  0.020
 1RR  plan-7  C35  0.020
 1RR  plan-7  N21  0.020
 1RR  plan-7  C18  0.020
 1RR  plan-7  H27  0.020
 1RR  plan-7  H19  0.020

