# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 21:36:38 2022
#   Inital geometry file: a 162 line input string
#   Ligand name: 1-[(1R)-1-(hydroxymethyl)-3-(6-{[3-(1-methyl-1H-benzimidazol-2-yl)propanoyl]amino}-1H-indol-1-yl)propyl]-1H-imidazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1c(CCC(=O)Nc2ccc3ccn(CC[C@H](CO)n4cnc(c4)C(N)=O)c3c2)nc5ccccc15
#
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
 FR5  FR5  1-[(1R)-1-(hydroxymethyl)-3-(6-{[3-(1-methyl-1H-benzimidazol-2-yl)propanoyl]amino}-1H-indol-1-yl)propyl]-1H-imidazole-4-carboxamide  ligand  66  37  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FR5
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
 FR5  C1    C  CR15  0  -0.051   3.0996  -3.5566   0.2374
 FR5  N2    N  NR5   0  -0.417   3.0471  -2.4771  -0.5857
 FR5  C3    C  CR15  0   0.083   1.7742  -2.0040  -0.5437
 FR5  N4    N  N     0  -0.450   1.0235  -2.7109   0.2544
 FR5  C5    C  CR5   0  -0.018   1.8376  -3.6886   0.7516
 FR5  C8    C  C     0   0.443   1.3851  -4.7099   1.7112
 FR5  O9    O  O     0  -0.493   2.1496  -5.5709   2.1332
 FR5  N10   N  NH2   0  -0.809   0.0973  -4.6113   2.0676
 FR5  C13   C  CH1   0  -0.154   4.1504  -1.9472  -1.3797
 FR5  C14   C  CH2   0  -0.123   3.9074  -2.2850  -2.8488
 FR5  O15   O  OH1   0  -0.663   5.0546  -1.9210  -3.5714
 FR5  C18   C  CH2   0  -0.459   4.3321  -0.4545  -1.1342
 FR5  C19   C  CH2   0  -0.312   4.6642  -0.1367   0.3219
 FR5  N22   N  NR5   0  -0.530   4.6848   1.2841   0.5793
 FR5  C27   C  CR15  0  -0.029   5.7956   2.0855   0.6245
 FR5  C28   C  CR15  0  -0.424   5.4310   3.3873   0.8055
 FR5  C29   C  CR56  0   0.050   4.0032   3.4059   0.8660
 FR5  C30   C  CR56  0   0.383   3.5751   2.0698   0.7150
 FR5  C31   C  CR16  0  -0.345   3.0342   4.4006   1.0342
 FR5  C32   C  CR16  0  -0.331   1.7000   4.0516   1.0186
 FR5  C33   C  CR6   0   0.322   1.2970   2.7111   0.8602
 FR5  C34   C  CR16  0  -0.355   2.2325   1.7010   0.7248
 FR5  N1    N  NH1   0  -0.745  -0.0824   2.4310   0.8621
 FR5  C2    C  C     0   0.564  -0.7222   1.5805   0.0215
 FR5  O1    O  O     0  -0.467  -0.1515   0.8737  -0.7895
 FR5  C4    C  CH2   0  -0.600  -2.2301   1.6013   0.1598
 FR5  C6    C  CH2   0  -0.554  -2.8728   0.3068  -0.3376
 FR5  C9    C  CR16  0  -0.275  -8.7179   0.2417   0.7129
 FR5  C15   C  CR16  0  -0.336  -7.5038  -0.1786   1.2279
 FR5  C10   C  CR56  0   0.131  -6.3479   0.1290   0.5114
 FR5  C16   C  CR56  0   0.341  -6.4418   0.8463  -0.6918
 FR5  C11   C  CR16  0  -0.318  -7.6563   1.2693  -1.2193
 FR5  C17   C  CR16  0  -0.277  -8.7928   0.9538  -0.4932
 FR5  N11   N  N     0  -0.477  -5.0326  -0.1622   0.7780
 FR5  C12   C  CR5   0   0.448  -4.3561   0.3522  -0.2146
 FR5  N13   N  NR5   0  -0.532  -5.1489   0.9830  -1.1280
 FR5  C7    C  CH3   0  -0.542  -4.7441   1.5887  -2.3747
 FR5  H1    H  HCR5  0   0.308   4.0040  -4.1225   0.3872
 FR5  H3    H  HCR5  0   0.298   1.4510  -1.1378  -1.1011
 FR5  H101  H  HNH2  0   0.406  -0.4856  -3.8783   1.6996
 FR5  H102  H  HNH2  0   0.403  -0.3026  -5.2531   2.7312
 FR5  H13   H  HCH1  0   0.281   5.0441  -2.4805  -1.0458
 FR5  H141  H  HCH2  0   0.222   3.6958  -3.3588  -2.9284
 FR5  H142  H  HCH2  0   0.205   3.0146  -1.7500  -3.1978
 FR5  H15O  H  HOH1  0   0.464   4.8801  -2.0611  -4.5063
 FR5  H181  H  HCH2  0   0.247   3.4308   0.0823  -1.4451
 FR5  H182  H  HCH2  0   0.275   5.1392  -0.0937  -1.7724
 FR5  H191  H  HCH2  0   0.280   5.6407  -0.5447   0.5832
 FR5  H192  H  HCH2  0   0.260   3.9421  -0.5959   1.0010
 FR5  H27   H  HCR5  0   0.283   6.7794   1.6530   0.5267
 FR5  H28   H  HCR5  0   0.249   6.1010   4.2279   0.8884
 FR5  H31   H  HCR6  0   0.250   3.3205   5.4372   1.1612
 FR5  H32   H  HCR6  0   0.260   0.9421   4.8186   1.1211
 FR5  H34   H  HCR6  0   0.271   1.9280   0.6675   0.6451
 FR5  HN1   H  HNH1  0   0.410  -0.6610   3.0363   1.4245
 FR5  H41   H  HCH2  0   0.290  -2.6002   2.4617  -0.4079
 FR5  H42   H  HCH2  0   0.283  -2.5129   1.7834   1.1988
 FR5  H61   H  HCH2  0   0.281  -2.5146  -0.5339   0.2566
 FR5  H62   H  HCH2  0   0.273  -2.5826   0.1103  -1.3708
 FR5  H15   H  HCR6  0   0.252  -7.4498  -0.7306   2.1579
 FR5  H11   H  HCR6  0   0.267  -7.7207   1.8184  -2.1502
 FR5  H17   H  HCR6  0   0.254  -9.7611   1.2608  -0.8663
 FR5  H71   H  HCH3  0   0.264  -4.7946   0.8751  -3.1966
 FR5  H72   H  HCH3  0   0.268  -5.3950   2.4307  -2.5990
 FR5  H73   H  HCH3  0   0.267  -3.7284   1.9671  -2.3004
 FR5  H9    H  HCR6  0   0.251  -9.6314   0.0178   1.2485

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
 FR5  C1   N2    aromatic  1.359  0.020  1.359
 FR5  C1   C5    aromatic  1.369  0.020  1.369
 FR5  C1   H1    single    0.930  0.020  1.080
 FR5  N2   C3    aromatic  1.359  0.020  1.359
 FR5  N2   C13   single    1.459  0.020  1.459
 FR5  C3   N4    aromatic  1.304  0.020  1.304
 FR5  C3   H3    single    0.930  0.020  1.080
 FR5  N4   C5    aromatic  1.366  0.020  1.366
 FR5  C5   C8    single    1.473  0.020  1.473
 FR5  C8   O9    double    1.226  0.020  1.226
 FR5  C8   N10   single    1.340  0.020  1.340
 FR5  N10  H101  single    0.860  0.020  1.020
 FR5  N10  H102  single    0.860  0.020  1.020
 FR5  C13  C14   single    1.527  0.020  1.527
 FR5  C13  C18   single    1.524  0.020  1.524
 FR5  C13  H13   single    0.970  0.020  1.090
 FR5  C14  O15   single    1.404  0.020  1.404
 FR5  C14  H141  single    0.970  0.020  1.090
 FR5  C14  H142  single    0.970  0.020  1.090
 FR5  O15  H15O  single    0.850  0.020  0.980
 FR5  C18  C19   single    1.527  0.020  1.527
 FR5  C18  H181  single    0.970  0.020  1.090
 FR5  C18  H182  single    0.970  0.020  1.090
 FR5  C19  N22   single    1.444  0.020  1.444
 FR5  C19  H191  single    0.970  0.020  1.090
 FR5  C19  H192  single    0.970  0.020  1.090
 FR5  N22  C27   aromatic  1.370  0.020  1.370
 FR5  N22  C30   aromatic  1.366  0.020  1.366
 FR5  C27  C28   aromatic  1.364  0.020  1.364
 FR5  C27  H27   single    0.930  0.020  1.080
 FR5  C28  C29   aromatic  1.429  0.020  1.429
 FR5  C28  H28   single    0.930  0.020  1.080
 FR5  C29  C30   aromatic  1.411  0.020  1.411
 FR5  C29  C31   aromatic  1.399  0.020  1.399
 FR5  C30  C34   aromatic  1.392  0.020  1.392
 FR5  C31  C32   aromatic  1.379  0.020  1.379
 FR5  C31  H31   single    0.930  0.020  1.080
 FR5  C32  C33   aromatic  1.409  0.020  1.409
 FR5  C32  H32   single    0.930  0.020  1.080
 FR5  C33  C34   aromatic  1.383  0.020  1.383
 FR5  C33  N1    single    1.408  0.020  1.408
 FR5  C34  H34   single    0.930  0.020  1.080
 FR5  N1   C2    single    1.356  0.020  1.356
 FR5  N1   HN1   single    0.860  0.020  1.020
 FR5  C2   O1    double    1.218  0.020  1.218
 FR5  C2   C4    single    1.514  0.020  1.514
 FR5  C4   C6    single    1.528  0.020  1.528
 FR5  C4   H41   single    0.970  0.020  1.090
 FR5  C4   H42   single    0.970  0.020  1.090
 FR5  C6   C12   single    1.489  0.020  1.489
 FR5  C6   H61   single    0.970  0.020  1.090
 FR5  C6   H62   single    0.970  0.020  1.090
 FR5  C9   C15   aromatic  1.384  0.020  1.384
 FR5  C9   C17   aromatic  1.403  0.020  1.403
 FR5  C9   H9    single    0.930  0.020  1.080
 FR5  C15  C10   aromatic  1.394  0.020  1.394
 FR5  C15  H15   single    0.930  0.020  1.080
 FR5  C10  C16   aromatic  1.404  0.020  1.404
 FR5  C10  N11   aromatic  1.373  0.020  1.373
 FR5  C16  C11   aromatic  1.390  0.020  1.390
 FR5  C16  N13   aromatic  1.371  0.020  1.371
 FR5  C11  C17   aromatic  1.385  0.020  1.385
 FR5  C11  H11   single    0.930  0.020  1.080
 FR5  C17  H17   single    0.930  0.020  1.080
 FR5  N11  C12   aromatic  1.307  0.020  1.307
 FR5  C12  N13   aromatic  1.364  0.020  1.364
 FR5  N13  C7    single    1.444  0.020  1.444
 FR5  C7   H71   single    0.970  0.020  1.090
 FR5  C7   H72   single    0.970  0.020  1.090
 FR5  C7   H73   single    0.970  0.020  1.090

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
 FR5  H1    C1   C5    132.15  3.000
 FR5  H1    C1   N2    122.28  3.000
 FR5  C5    C1   N2    105.57  3.000
 FR5  C13   N2   C3    126.79  3.000
 FR5  C13   N2   C1    126.09  3.000
 FR5  C3    N2   C1    107.11  3.000
 FR5  H3    C3   N4    125.35  3.000
 FR5  H3    C3   N2    122.95  3.000
 FR5  N4    C3   N2    111.69  3.000
 FR5  C5    N4   C3    105.52  3.000
 FR5  C8    C5   N4    123.40  3.000
 FR5  C8    C5   C1    126.50  3.000
 FR5  N4    C5   C1    110.11  3.000
 FR5  N10   C8   O9    124.01  3.000
 FR5  N10   C8   C5    114.68  3.000
 FR5  O9    C8   C5    121.31  3.000
 FR5  H102  N10  H101  118.41  3.000
 FR5  H102  N10  C8    120.70  3.000
 FR5  H101  N10  C8    120.87  3.000
 FR5  H13   C13  C18   109.35  3.000
 FR5  H13   C13  C14   108.43  3.000
 FR5  C18   C13  C14   113.00  3.000
 FR5  H13   C13  N2    105.95  3.000
 FR5  C18   C13  N2    111.00  3.000
 FR5  C14   C13  N2    108.84  3.000
 FR5  H142  C14  H141  107.27  3.000
 FR5  H142  C14  O15   112.00  3.000
 FR5  H141  C14  O15   111.96  3.000
 FR5  H142  C14  C13   109.11  3.000
 FR5  H141  C14  C13   108.48  3.000
 FR5  O15   C14  C13   107.93  3.000
 FR5  H15O  O15  C14   108.33  3.000
 FR5  H182  C18  H181  106.32  3.000
 FR5  H182  C18  C19   109.16  3.000
 FR5  H181  C18  C19   110.36  3.000
 FR5  H182  C18  C13   108.56  3.000
 FR5  H181  C18  C13   109.67  3.000
 FR5  C19   C18  C13   112.55  3.000
 FR5  H192  C19  H191  106.60  3.000
 FR5  H192  C19  N22   108.20  3.000
 FR5  H191  C19  N22   108.23  3.000
 FR5  H192  C19  C18   111.19  3.000
 FR5  H191  C19  C18   110.21  3.000
 FR5  N22   C19  C18   112.20  3.000
 FR5  C30   N22  C27   108.59  3.000
 FR5  C30   N22  C19   124.88  3.000
 FR5  C27   N22  C19   126.36  3.000
 FR5  H27   C27  C28   129.66  3.000
 FR5  H27   C27  N22   120.10  3.000
 FR5  C28   C27  N22   110.23  3.000
 FR5  H28   C28  C29   127.40  3.000
 FR5  H28   C28  C27   126.03  3.000
 FR5  C29   C28  C27   106.56  3.000
 FR5  C31   C29  C30   118.43  3.000
 FR5  C31   C29  C28   134.94  3.000
 FR5  C30   C29  C28   106.63  3.000
 FR5  C34   C30  C29   122.86  3.000
 FR5  C34   C30  N22   129.16  3.000
 FR5  C29   C30  N22   107.98  3.000
 FR5  H31   C31  C32   119.96  3.000
 FR5  H31   C31  C29   120.77  3.000
 FR5  C32   C31  C29   119.26  3.000
 FR5  H32   C32  C33   118.97  3.000
 FR5  H32   C32  C31   119.77  3.000
 FR5  C33   C32  C31   121.26  3.000
 FR5  N1    C33  C34   121.17  3.000
 FR5  N1    C33  C32   118.01  3.000
 FR5  C34   C33  C32   120.82  3.000
 FR5  H34   C34  C33   121.00  3.000
 FR5  H34   C34  C30   121.64  3.000
 FR5  C33   C34  C30   117.35  3.000
 FR5  HN1   N1   C2    116.83  3.000
 FR5  HN1   N1   C33   116.33  3.000
 FR5  C2    N1   C33   125.89  3.000
 FR5  C4    C2   O1    122.37  3.000
 FR5  C4    C2   N1    113.86  3.000
 FR5  O1    C2   N1    123.76  3.000
 FR5  H42   C4   H41   105.94  3.000
 FR5  H42   C4   C6    109.99  3.000
 FR5  H41   C4   C6    110.77  3.000
 FR5  H42   C4   C2    110.30  3.000
 FR5  H41   C4   C2    107.46  3.000
 FR5  C6    C4   C2    112.17  3.000
 FR5  H62   C6   H61   106.86  3.000
 FR5  H62   C6   C12   110.41  3.000
 FR5  H61   C6   C12   107.81  3.000
 FR5  H62   C6   C4    110.42  3.000
 FR5  H61   C6   C4    109.74  3.000
 FR5  C12   C6   C4    111.47  3.000
 FR5  H9    C9   C17   119.04  3.000
 FR5  H9    C9   C15   119.56  3.000
 FR5  C17   C9   C15   121.40  3.000
 FR5  H15   C15  C10   120.83  3.000
 FR5  H15   C15  C9    121.20  3.000
 FR5  C10   C15  C9    117.96  3.000
 FR5  N11   C10  C16   109.80  3.000
 FR5  N11   C10  C15   130.34  3.000
 FR5  C16   C10  C15   119.85  3.000
 FR5  N13   C16  C11   132.27  3.000
 FR5  N13   C16  C10   105.10  3.000
 FR5  C11   C16  C10   122.63  3.000
 FR5  H11   C11  C17   121.16  3.000
 FR5  H11   C11  C16   122.18  3.000
 FR5  C17   C11  C16   116.66  3.000
 FR5  H17   C17  C11   119.27  3.000
 FR5  H17   C17  C9    119.23  3.000
 FR5  C11   C17  C9    121.51  3.000
 FR5  C12   N11  C10   105.36  3.000
 FR5  N13   C12  N11   112.95  3.000
 FR5  N13   C12  C6    122.53  3.000
 FR5  N11   C12  C6    124.50  3.000
 FR5  C7    N13  C12   127.53  3.000
 FR5  C7    N13  C16   125.50  3.000
 FR5  C12   N13  C16   106.79  3.000
 FR5  H73   C7   H72   107.70  3.000
 FR5  H73   C7   H71   108.85  3.000
 FR5  H72   C7   H71   108.88  3.000
 FR5  H73   C7   N13   110.44  3.000
 FR5  H72   C7   N13   109.57  3.000
 FR5  H71   C7   N13   111.32  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
 FR5  CONST_01  N4    C3   N2   C1      0.00   0.0  0
 FR5  CONST_02  C3    N4   C5   C1      0.00   0.0  0
 FR5  CONST_03  N4    C5   C1   N2      0.00   0.0  0
 FR5  CONST_04  C5    N4   C3   N2      0.00   0.0  0
 FR5  CONST_05  C5    C1   N2   C3      0.00   0.0  0
 FR5  CONST_06  C29   C28  C27  N22     0.00   0.0  0
 FR5  CONST_07  C28   C29  C30  N22     0.00   0.0  0
 FR5  CONST_08  C31   C29  C30  N22   180.00   0.0  0
 FR5  CONST_09  C33   C34  C30  N22   180.00   0.0  0
 FR5  CONST_10  C29   C30  N22  C27     0.00   0.0  0
 FR5  CONST_11  C34   C30  N22  C27   180.00   0.0  0
 FR5  CONST_12  C30   C29  C28  C27     0.00   0.0  0
 FR5  CONST_13  C31   C29  C28  C27   180.00   0.0  0
 FR5  CONST_14  C30   N22  C27  C28     0.00   0.0  0
 FR5  CONST_15  C34   C30  C29  C28   180.00   0.0  0
 FR5  CONST_16  C32   C31  C29  C28   180.00   0.0  0
 FR5  CONST_17  C33   C34  C30  C29     0.00   0.0  0
 FR5  CONST_18  C33   C32  C31  C29     0.00   0.0  0
 FR5  CONST_19  C32   C31  C29  C30     0.00   0.0  0
 FR5  CONST_20  C32   C33  C34  C30     0.00   0.0  0
 FR5  CONST_21  C34   C30  C29  C31     0.00   0.0  0
 FR5  CONST_22  C34   C33  C32  C31     0.00   0.0  0
 FR5  CONST_23  C16   C10  C15  C9      0.00   0.0  0
 FR5  CONST_24  N11   C10  C15  C9    180.00   0.0  0
 FR5  CONST_25  C16   C11  C17  C9      0.00   0.0  0
 FR5  CONST_26  C11   C17  C9   C15     0.00   0.0  0
 FR5  CONST_27  C11   C16  C10  C15     0.00   0.0  0
 FR5  CONST_28  N13   C16  C10  C15   180.00   0.0  0
 FR5  CONST_29  C12   N11  C10  C15   180.00   0.0  0
 FR5  CONST_30  C17   C9   C15  C10     0.00   0.0  0
 FR5  CONST_31  C17   C11  C16  C10     0.00   0.0  0
 FR5  CONST_32  C12   N13  C16  C10     0.00   0.0  0
 FR5  CONST_33  N13   C12  N11  C10     0.00   0.0  0
 FR5  CONST_34  C12   N11  C10  C16     0.00   0.0  0
 FR5  CONST_35  N11   C12  N13  C16     0.00   0.0  0
 FR5  CONST_36  N11   C10  C16  C11   180.00   0.0  0
 FR5  CONST_37  C12   N13  C16  C11   180.00   0.0  0
 FR5  CONST_38  N13   C16  C11  C17   180.00   0.0  0
 FR5  CONST_39  N13   C16  C10  N11     0.00   0.0  0
 FR5  CONST_40  C8    C5   C1   N2    180.00   0.0  0
 FR5  CONST_41  C8    C5   N4   C3    180.00   0.0  0
 FR5  CONST_42  C13   N2   C3   N4    180.00   0.0  0
 FR5  CONST_43  C13   N2   C1   C5    180.00   0.0  0
 FR5  CONST_44  C28   C27  N22  C19   180.00   0.0  0
 FR5  CONST_45  C29   C30  N22  C19   180.00   0.0  0
 FR5  CONST_46  C34   C30  N22  C19     0.00   0.0  0
 FR5  CONST_47  N1    C33  C34  C30   180.00   0.0  0
 FR5  CONST_48  N1    C33  C32  C31   180.00   0.0  0
 FR5  CONST_49  C10   N11  C12  C6    180.00   0.0  0
 FR5  CONST_50  C16   N13  C12  C6    180.00   0.0  0
 FR5  CONST_51  C7    N13  C16  C10   180.00   0.0  0
 FR5  CONST_52  C7    N13  C16  C11     0.00   0.0  0
 FR5  CONST_53  C7    N13  C12  N11   180.00   0.0  0
 FR5  CONST_54  H3    C3   N2   C1    180.00   0.0  0
 FR5  CONST_55  H1    C1   N2   C3    180.00   0.0  0
 FR5  CONST_56  H28   C28  C27  N22   180.00   0.0  0
 FR5  CONST_57  H34   C34  C30  N22     0.00   0.0  0
 FR5  CONST_58  H31   C31  C29  C28     0.00   0.0  0
 FR5  CONST_59  H27   C27  C28  C29   180.00   0.0  0
 FR5  CONST_60  H32   C32  C31  C29   180.00   0.0  0
 FR5  CONST_61  H11   C11  C17  C9    180.00   0.0  0
 FR5  CONST_62  H17   C17  C9   C15   180.00   0.0  0
 FR5  CONST_63  H9    C9   C15  C10   180.00   0.0  0
 FR5  CONST_64  H15   C15  C10  C16   180.00   0.0  0
 FR5  CONST_68  O1    C2   N1   C33     0.00   0.0  0
 FR5  CONST_69  C4    C2   N1   C33   180.00   0.0  0
 FR5  CONST_70  H101  N10  C8   C5      0.00   0.0  0
 FR5  CONST_71  H102  N10  C8   C5    180.00   0.0  0
 FR5  Var_01    O9    C8   C5   C1     -0.64  30.0  2
 FR5  Var_02    C27   N22  C19  C18   -98.13  30.0  2
 FR5  Var_03    N11   C12  C6   C4    -97.23  30.0  2
 FR5  Var_04    H71   C7   N13  C16   -83.93  30.0  2
 FR5  Var_05    N22   C19  C18  C13  -173.41  30.0  3
 FR5  Var_06    C12   C6   C4   C2   -179.11  30.0  3
 FR5  Var_07    C6    C4   C2   N1   -156.81  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
 FR5  chir_01  C13  N2  C14  C18  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
 FR5  plan-1  C1    0.020
 FR5  plan-1  N2    0.020
 FR5  plan-1  C3    0.020
 FR5  plan-1  N4    0.020
 FR5  plan-1  C5    0.020
 FR5  plan-1  C8    0.020
 FR5  plan-1  C13   0.020
 FR5  plan-1  H1    0.020
 FR5  plan-1  H3    0.020
 FR5  plan-2  C19   0.020
 FR5  plan-2  N22   0.020
 FR5  plan-2  C27   0.020
 FR5  plan-2  C28   0.020
 FR5  plan-2  C29   0.020
 FR5  plan-2  C30   0.020
 FR5  plan-2  C31   0.020
 FR5  plan-2  C32   0.020
 FR5  plan-2  C33   0.020
 FR5  plan-2  C34   0.020
 FR5  plan-2  N1    0.020
 FR5  plan-2  H27   0.020
 FR5  plan-2  H28   0.020
 FR5  plan-2  H31   0.020
 FR5  plan-2  H32   0.020
 FR5  plan-2  H34   0.020
 FR5  plan-3  C6    0.020
 FR5  plan-3  C9    0.020
 FR5  plan-3  C15   0.020
 FR5  plan-3  C10   0.020
 FR5  plan-3  C16   0.020
 FR5  plan-3  C11   0.020
 FR5  plan-3  C17   0.020
 FR5  plan-3  N11   0.020
 FR5  plan-3  C12   0.020
 FR5  plan-3  N13   0.020
 FR5  plan-3  C7    0.020
 FR5  plan-3  H15   0.020
 FR5  plan-3  H11   0.020
 FR5  plan-3  H17   0.020
 FR5  plan-3  H9    0.020
 FR5  plan-4  C5    0.020
 FR5  plan-4  C8    0.020
 FR5  plan-4  O9    0.020
 FR5  plan-4  N10   0.020
 FR5  plan-4  H101  0.020
 FR5  plan-4  H102  0.020
 FR5  plan-5  C33   0.020
 FR5  plan-5  N1    0.020
 FR5  plan-5  C2    0.020
 FR5  plan-5  O1    0.020
 FR5  plan-5  C4    0.020
 FR5  plan-5  HN1   0.020

