# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 11:23:11 2021
#   Inital geometry file: a 191 line input string
#   Ligand name: N,N'-(2,2'-dimethyl[1,1'-biphenyl]-3,3'-diyl)bis(5-{[(2-hydroxyethyl)amino]methyl}pyridine-2-carboxamide)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1c(NC(=O)c2ccc(CNCCO)cn2)cccc1c3cccc(NC(=O)c4ccc(CNCCO)cn4)c3C
#
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
 R81  R81  N,N'-(2,2'-dimethyl[1,1'-biphenyl]-3,3'-diyl)bis(5-{[(2-hydroxyethyl)amino]methyl}pyridine-2-carboxamide)  ligand  78  42  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_R81
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
 R81  C14  C  CH2   0  -0.292  34.5310  -42.6284   -7.0523
 R81  C7   C  C     0   0.528  29.8008  -47.3684   -2.9346
 R81  N4   N  N     0  -0.443  23.6506  -41.6530    3.3298
 R81  C2   C  CR16  0  -0.260  27.1098  -49.3852   -0.1165
 R81  C5   C  CR6   0   0.029  26.8304  -46.7466   -1.0126
 R81  C6   C  CH3   0  -0.772  26.6996  -45.3485   -1.5438
 R81  N1   N  N     0  -0.440  30.7834  -45.1623   -3.0369
 R81  C19  C  CR6   0   0.334  23.2045  -44.9688    1.0937
 R81  C15  C  CH2   0  -0.170  34.5671  -42.6651   -8.5629
 R81  C13  C  CH2   0  -0.318  33.4877  -43.5404   -5.0782
 R81  C11  C  CR6   0   0.006  32.5302  -44.5763   -4.5628
 R81  C16  C  CR6   0   0.009  24.5235  -46.6650    0.0014
 R81  O    O  O     0  -0.457  29.7219  -48.5162   -3.3359
 R81  C8   C  CR6   0   0.113  30.7796  -46.3963   -3.5255
 R81  C9   C  CR16  0  -0.285  31.6259  -46.7977   -4.5495
 R81  C10  C  CR16  0  -0.170  32.5088  -45.8690   -5.0736
 R81  N2   N  NH1   0  -0.595  33.5375  -43.5438   -6.5248
 R81  O1   O  OH1   0  -0.675  33.3337  -42.1883   -9.0600
 R81  C12  C  CR16  0  -0.101  31.6313  -44.2811   -3.5416
 R81  N    N  NH1   0  -0.759  29.0439  -46.8348   -1.9531
 R81  C4   C  CR6   0   0.325  28.0040  -47.4741   -1.2596
 R81  C3   C  CR16  0  -0.294  28.1455  -48.7833   -0.8109
 R81  C1   C  CR16  0  -0.293  25.9472  -48.6795    0.1448
 R81  C    C  CR6   0   0.006  25.8045  -47.3620   -0.2850
 R81  C17  C  CR6   0   0.018  24.4494  -45.5864    0.8895
 R81  C31  C  CR16  0  -0.295  23.3710  -47.1352   -0.6251
 R81  C30  C  CR16  0  -0.256  22.1498  -46.5235   -0.4010
 R81  C29  C  CR16  0  -0.302  22.0618  -45.4332    0.4481
 R81  C20  C  C     0   0.532  22.1513  -43.4582    2.7392
 R81  O2   O  O     0  -0.459  21.0872  -44.0387    2.8666
 R81  C21  C  CR6   0   0.106  22.4486  -42.1973    3.4953
 R81  C22  C  CR16  0  -0.282  21.4846  -41.6417    4.3204
 R81  C23  C  CR16  0  -0.194  21.7923  -40.4639    4.9842
 R81  C24  C  CR6   0  -0.001  23.0376  -39.8777    4.8101
 R81  C25  C  CR16  0  -0.072  23.9385  -40.5332    3.9694
 R81  C26  C  CH2   0  -0.314  23.3961  -38.5734    5.4645
 R81  N5   N  NH1   0  -0.588  24.7632  -38.5653    5.9348
 R81  C27  C  CH2   0  -0.287  25.1790  -37.2623    6.4154
 R81  C28  C  CH2   0  -0.176  26.5894  -37.2748    6.9616
 R81  O3   O  OH1   0  -0.669  27.5000  -37.6101    5.9399
 R81  H1   H  HCH2  0   0.230  35.5150  -42.9333   -6.6855
 R81  H2   H  HCH2  0   0.200  34.3816  -41.5905   -6.7139
 R81  H3   H  HCR6  0   0.258  27.2193  -50.4031    0.2337
 R81  H4   H  HCH3  0   0.256  27.0250  -45.2874   -2.5832
 R81  H5   H  HCH3  0   0.264  25.6718  -44.9963   -1.5024
 R81  H6   H  HCH3  0   0.253  27.3052  -44.6381   -0.9747
 R81  H7   H  HNH1  0   0.418  23.9915  -43.2707    1.9978
 R81  H8   H  HCH2  0   0.197  34.7619  -43.6940   -8.8895
 R81  H9   H  HCH2  0   0.201  35.4068  -42.0495   -8.9088
 R81  H10  H  HCH2  0   0.250  34.4899  -43.7764   -4.7050
 R81  H11  H  HCH2  0   0.222  33.2294  -42.5602   -4.6500
 R81  H12  H  HCH3  0   0.253  25.9962  -44.1177    1.2485
 R81  H13  H  HCH3  0   0.258  25.4436  -44.9569    2.6927
 R81  H14  H  HCH3  0   0.267  26.4932  -45.7732    1.5501
 R81  H15  H  HCR6  0   0.276  31.5946  -47.8099   -4.9267
 R81  H16  H  HCR6  0   0.269  33.1774  -46.1444   -5.8789
 R81  H17  H  HNH1  0   0.346  32.6265  -43.2874   -6.8863
 R81  H19  H  HOH1  0   0.456  33.3195  -42.3213  -10.0117
 R81  H20  H  HCR6  0   0.267  31.5977  -43.2816   -3.1199
 R81  H21  H  HNH1  0   0.417  29.2041  -45.8501   -1.7814
 R81  H22  H  HCR6  0   0.266  29.0624  -49.3259   -0.9884
 R81  H23  H  HCR6  0   0.251  25.1436  -49.1471    0.6994
 R81  H24  H  HCR6  0   0.250  23.4411  -47.9738   -1.3062
 R81  H25  H  HCR6  0   0.258  21.2616  -46.8827   -0.9039
 R81  H26  H  HCR6  0   0.268  21.1113  -44.9430    0.5912
 R81  H27  H  HCR6  0   0.276  20.5194  -42.1121    4.4413
 R81  H28  H  HCR6  0   0.273  21.0615  -40.0023    5.6371
 R81  H29  H  HCR6  0   0.267  24.9309  -40.1251    3.8177
 R81  H30  H  HCH2  0   0.252  23.2901  -37.7781    4.7186
 R81  H31  H  HCH2  0   0.223  22.6565  -38.3482    6.2480
 R81  H32  H  HNH1  0   0.343  24.8587  -39.2434    6.6823
 R81  H34  H  HCH2  0   0.226  25.1137  -36.5500    5.5868
 R81  H35  H  HCH2  0   0.199  24.5259  -36.8695    7.2105
 R81  H36  H  HCH2  0   0.203  26.7950  -36.2813    7.3800
 R81  H37  H  HCH2  0   0.193  26.6454  -37.9837    7.8001
 R81  H38  H  HOH1  0   0.453  28.3853  -37.5827    6.3132
 R81  C18  C  CH3   0  -0.780  25.6560  -45.0846    1.6299
 R81  N3   N  NH1   0  -0.761  23.1632  -43.8493    1.9360

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
 R81  O1   C15  single    1.413  0.020  1.413
 R81  C15  C14  single    1.511  0.020  1.511
 R81  C14  N2   single    1.450  0.020  1.450
 R81  N2   C13  single    1.448  0.020  1.448
 R81  C13  C11  single    1.502  0.020  1.502
 R81  C11  C10  aromatic  1.390  0.020  1.390
 R81  C11  C12  aromatic  1.392  0.020  1.392
 R81  C10  C9   aromatic  1.384  0.020  1.384
 R81  C12  N1   aromatic  1.323  0.020  1.323
 R81  C9   C8   aromatic  1.388  0.020  1.388
 R81  N1   C8   aromatic  1.327  0.020  1.327
 R81  C8   C7   single    1.501  0.020  1.501
 R81  C7   O    double    1.218  0.020  1.218
 R81  C7   N    single    1.349  0.020  1.349
 R81  C6   C5   single    1.501  0.020  1.501
 R81  N    C4   single    1.404  0.020  1.404
 R81  C30  C31  aromatic  1.384  0.020  1.384
 R81  C30  C29  aromatic  1.385  0.020  1.385
 R81  C4   C5   aromatic  1.403  0.020  1.403
 R81  C4   C3   aromatic  1.391  0.020  1.391
 R81  C5   C    aromatic  1.400  0.020  1.400
 R81  C31  C16  aromatic  1.394  0.020  1.394
 R81  C29  C19  aromatic  1.392  0.020  1.392
 R81  C3   C2   aromatic  1.385  0.020  1.385
 R81  C    C16  single    1.486  0.020  1.486
 R81  C    C1   aromatic  1.393  0.020  1.393
 R81  C16  C17  aromatic  1.399  0.020  1.399
 R81  C2   C1   aromatic  1.385  0.020  1.385
 R81  C19  C17  aromatic  1.405  0.020  1.405
 R81  C19  N3   single    1.402  0.020  1.402
 R81  C17  C18  single    1.502  0.020  1.502
 R81  N3   C20  single    1.350  0.020  1.350
 R81  O2   C20  double    1.219  0.020  1.219
 R81  C20  C21  single    1.500  0.020  1.500
 R81  C21  N4   aromatic  1.330  0.020  1.330
 R81  C21  C22  aromatic  1.385  0.020  1.385
 R81  N4   C25  aromatic  1.321  0.020  1.321
 R81  C22  C23  aromatic  1.387  0.020  1.387
 R81  C25  C24  aromatic  1.396  0.020  1.396
 R81  C23  C24  aromatic  1.387  0.020  1.387
 R81  C24  C26  single    1.503  0.020  1.503
 R81  C26  N5   single    1.446  0.020  1.446
 R81  N5   C27  single    1.450  0.020  1.450
 R81  C27  C28  single    1.512  0.020  1.512
 R81  C28  O3   single    1.409  0.020  1.409
 R81  C14  H1   single    0.970  0.020  1.090
 R81  C14  H2   single    0.970  0.020  1.090
 R81  C2   H3   single    0.930  0.020  1.080
 R81  C6   H4   single    0.970  0.020  1.090
 R81  C6   H5   single    0.970  0.020  1.090
 R81  C6   H6   single    0.970  0.020  1.090
 R81  N3   H7   single    0.860  0.020  1.020
 R81  C15  H8   single    0.970  0.020  1.090
 R81  C15  H9   single    0.970  0.020  1.090
 R81  C13  H10  single    0.970  0.020  1.090
 R81  C13  H11  single    0.970  0.020  1.090
 R81  C18  H12  single    0.970  0.020  1.090
 R81  C18  H13  single    0.970  0.020  1.090
 R81  C18  H14  single    0.970  0.020  1.090
 R81  C9   H15  single    0.930  0.020  1.080
 R81  C10  H16  single    0.930  0.020  1.080
 R81  N2   H17  single    0.890  0.020  1.040
 R81  O1   H19  single    0.850  0.020  0.980
 R81  C12  H20  single    0.930  0.020  1.080
 R81  N    H21  single    0.860  0.020  1.020
 R81  C3   H22  single    0.930  0.020  1.080
 R81  C1   H23  single    0.930  0.020  1.080
 R81  C31  H24  single    0.930  0.020  1.080
 R81  C30  H25  single    0.930  0.020  1.080
 R81  C29  H26  single    0.930  0.020  1.080
 R81  C22  H27  single    0.930  0.020  1.080
 R81  C23  H28  single    0.930  0.020  1.080
 R81  C25  H29  single    0.930  0.020  1.080
 R81  C26  H30  single    0.970  0.020  1.090
 R81  C26  H31  single    0.970  0.020  1.090
 R81  N5   H32  single    0.890  0.020  1.040
 R81  C27  H34  single    0.970  0.020  1.090
 R81  C27  H35  single    0.970  0.020  1.090
 R81  C28  H36  single    0.970  0.020  1.090
 R81  C28  H37  single    0.970  0.020  1.090
 R81  O3   H38  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
 R81  H2   C14  H1   106.36  3.000
 R81  H2   C14  N2   112.95  3.000
 R81  H1   C14  N2   108.57  3.000
 R81  H2   C14  C15  109.45  3.000
 R81  H1   C14  C15  107.88  3.000
 R81  N2   C14  C15  111.38  3.000
 R81  N    C7   C8   113.33  3.000
 R81  N    C7   O    125.15  3.000
 R81  C8   C7   O    121.52  3.000
 R81  C25  N4   C21  118.92  3.000
 R81  H3   C2   C1   120.22  3.000
 R81  H3   C2   C3   119.71  3.000
 R81  C1   C2   C3   120.07  3.000
 R81  C    C5   C4   118.46  3.000
 R81  C    C5   C6   121.96  3.000
 R81  C4   C5   C6   119.58  3.000
 R81  H6   C6   H5   107.06  3.000
 R81  H6   C6   H4   107.11  3.000
 R81  H5   C6   H4   107.47  3.000
 R81  H6   C6   C5   111.88  3.000
 R81  H5   C6   C5   111.75  3.000
 R81  H4   C6   C5   111.30  3.000
 R81  C12  N1   C8   118.73  3.000
 R81  C29  C19  C17  120.89  3.000
 R81  C17  C19  N3   117.69  3.000
 R81  C29  C19  N3   121.39  3.000
 R81  H9   C15  H8   107.25  3.000
 R81  H9   C15  O1   111.58  3.000
 R81  H8   C15  O1   111.52  3.000
 R81  H9   C15  C14  108.65  3.000
 R81  H8   C15  C14  108.94  3.000
 R81  O1   C15  C14  108.82  3.000
 R81  H11  C13  H10  105.91  3.000
 R81  H11  C13  N2   113.52  3.000
 R81  H10  C13  N2   107.97  3.000
 R81  H11  C13  C11  109.35  3.000
 R81  H10  C13  C11  108.53  3.000
 R81  N2   C13  C11  111.30  3.000
 R81  C12  C11  C10  117.19  3.000
 R81  C12  C11  C13  121.14  3.000
 R81  C10  C11  C13  121.68  3.000
 R81  C31  C16  C17  120.11  3.000
 R81  C17  C16  C    121.97  3.000
 R81  C31  C16  C    117.90  3.000
 R81  C9   C8   N1   122.60  3.000
 R81  N1   C8   C7   117.33  3.000
 R81  C9   C8   C7   120.06  3.000
 R81  H15  C9   C10  120.97  3.000
 R81  H15  C9   C8   120.72  3.000
 R81  C10  C9   C8   118.31  3.000
 R81  H16  C10  C9   120.33  3.000
 R81  H16  C10  C11  120.04  3.000
 R81  C9   C10  C11  119.63  3.000
 R81  H17  N2   C13  108.97  3.000
 R81  H17  N2   C14  109.06  3.000
 R81  C13  N2   C14  112.68  3.000
 R81  H19  O1   C15  108.34  3.000
 R81  H20  C12  C11  120.02  3.000
 R81  H20  C12  N1   116.44  3.000
 R81  C11  C12  N1   123.53  3.000
 R81  H21  N    C4   118.45  3.000
 R81  H21  N    C7   114.79  3.000
 R81  C4   N    C7   126.49  3.000
 R81  C3   C4   N    120.83  3.000
 R81  C3   C4   C5   121.09  3.000
 R81  N    C4   C5   118.07  3.000
 R81  H22  C3   C4   120.41  3.000
 R81  H22  C3   C2   119.93  3.000
 R81  C4   C3   C2   119.65  3.000
 R81  H23  C1   C    119.37  3.000
 R81  H23  C1   C2   119.98  3.000
 R81  C    C1   C2   120.65  3.000
 R81  C1   C    C16  118.19  3.000
 R81  C1   C    C5   120.06  3.000
 R81  C16  C    C5   121.71  3.000
 R81  C18  C17  C16  121.86  3.000
 R81  C18  C17  C19  119.57  3.000
 R81  C16  C17  C19  118.57  3.000
 R81  H24  C31  C30  120.09  3.000
 R81  H24  C31  C16  119.39  3.000
 R81  C30  C31  C16  120.52  3.000
 R81  H25  C30  C29  119.62  3.000
 R81  H25  C30  C31  120.15  3.000
 R81  C29  C30  C31  120.22  3.000
 R81  H26  C29  C30  119.67  3.000
 R81  H26  C29  C19  120.67  3.000
 R81  C30  C29  C19  119.66  3.000
 R81  C21  C20  O2   121.38  3.000
 R81  C21  C20  N3   113.26  3.000
 R81  O2   C20  N3   125.36  3.000
 R81  C22  C21  C20  119.97  3.000
 R81  C22  C21  N4   122.62  3.000
 R81  C20  C21  N4   117.42  3.000
 R81  H27  C22  C23  120.96  3.000
 R81  H27  C22  C21  120.91  3.000
 R81  C23  C22  C21  118.13  3.000
 R81  H28  C23  C24  120.08  3.000
 R81  H28  C23  C22  120.05  3.000
 R81  C24  C23  C22  119.87  3.000
 R81  C26  C24  C25  121.06  3.000
 R81  C26  C24  C23  121.75  3.000
 R81  C25  C24  C23  117.17  3.000
 R81  H29  C25  C24  119.90  3.000
 R81  H29  C25  N4   116.80  3.000
 R81  C24  C25  N4   123.29  3.000
 R81  H31  C26  H30  105.73  3.000
 R81  H31  C26  N5   113.75  3.000
 R81  H30  C26  N5   108.00  3.000
 R81  H31  C26  C24  109.10  3.000
 R81  H30  C26  C24  108.09  3.000
 R81  N5   C26  C24  111.85  3.000
 R81  H32  N5   C27  109.25  3.000
 R81  H32  N5   C26  108.98  3.000
 R81  C27  N5   C26  112.59  3.000
 R81  H35  C27  H34  106.20  3.000
 R81  H35  C27  C28  107.17  3.000
 R81  H34  C27  C28  109.54  3.000
 R81  H35  C27  N5   112.94  3.000
 R81  H34  C27  N5   108.47  3.000
 R81  C28  C27  N5   112.32  3.000
 R81  H37  C28  H36  106.47  3.000
 R81  H37  C28  O3   111.51  3.000
 R81  H36  C28  O3   111.76  3.000
 R81  H37  C28  C27  109.16  3.000
 R81  H36  C28  C27  107.75  3.000
 R81  O3   C28  C27  110.04  3.000
 R81  H38  O3   C28  107.87  3.000
 R81  H14  C18  H13  107.19  3.000
 R81  H14  C18  H12  107.15  3.000
 R81  H13  C18  H12  107.26  3.000
 R81  H14  C18  C17  111.77  3.000
 R81  H13  C18  C17  111.28  3.000
 R81  H12  C18  C17  111.93  3.000
 R81  H7   N3   C20  114.29  3.000
 R81  H7   N3   C19  117.98  3.000
 R81  C20  N3   C19  127.67  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
 R81  CONST_01  C23  C22  C21  N4      0.00   0.0  0
 R81  CONST_02  C23  C24  C25  N4      0.00   0.0  0
 R81  CONST_03  C5   C4   C3   C2      0.00   0.0  0
 R81  CONST_04  C5   C    C1   C2      0.00   0.0  0
 R81  CONST_05  C16  C    C1   C2    180.00   0.0  0
 R81  CONST_08  C10  C11  C12  N1      0.00   0.0  0
 R81  CONST_09  C10  C9   C8   N1      0.00   0.0  0
 R81  CONST_10  C31  C30  C29  C19     0.00   0.0  0
 R81  CONST_11  C31  C16  C17  C19     0.00   0.0  0
 R81  CONST_12  C    C16  C17  C19   180.00   0.0  0
 R81  CONST_13  C8   C9   C10  C11     0.00   0.0  0
 R81  CONST_14  C8   N1   C12  C11     0.00   0.0  0
 R81  CONST_15  C29  C30  C31  C16     0.00   0.0  0
 R81  CONST_16  C4   C5   C    C16   180.00   0.0  0
 R81  CONST_17  C29  C19  C17  C16     0.00   0.0  0
 R81  CONST_18  C12  C11  C10  C9      0.00   0.0  0
 R81  CONST_19  C12  N1   C8   C9      0.00   0.0  0
 R81  CONST_20  C1   C    C5   C4      0.00   0.0  0
 R81  CONST_21  C1   C2   C3   C4      0.00   0.0  0
 R81  CONST_22  C    C5   C4   C3      0.00   0.0  0
 R81  CONST_23  C    C1   C2   C3      0.00   0.0  0
 R81  CONST_26  C30  C31  C16  C     180.00   0.0  0
 R81  CONST_27  C30  C31  C16  C17     0.00   0.0  0
 R81  CONST_28  C30  C29  C19  C17     0.00   0.0  0
 R81  CONST_29  C24  C25  N4   C21     0.00   0.0  0
 R81  CONST_30  C24  C23  C22  C21     0.00   0.0  0
 R81  CONST_31  C25  N4   C21  C22     0.00   0.0  0
 R81  CONST_32  C25  C24  C23  C22     0.00   0.0  0
 R81  CONST_33  C10  C9   C8   C7    180.00   0.0  0
 R81  CONST_34  C12  N1   C8   C7    180.00   0.0  0
 R81  CONST_35  C26  C24  C25  N4    180.00   0.0  0
 R81  CONST_36  N    C4   C3   C2    180.00   0.0  0
 R81  CONST_37  C3   C4   C5   C6    180.00   0.0  0
 R81  CONST_38  C16  C    C5   C6      0.00   0.0  0
 R81  CONST_39  C1   C    C5   C6    180.00   0.0  0
 R81  CONST_40  C30  C29  C19  N3    180.00   0.0  0
 R81  CONST_41  C16  C17  C19  N3    180.00   0.0  0
 R81  CONST_42  C13  C11  C12  N1    180.00   0.0  0
 R81  CONST_43  C9   C10  C11  C13   180.00   0.0  0
 R81  CONST_44  C31  C16  C17  C18   180.00   0.0  0
 R81  CONST_45  C    C16  C17  C18     0.00   0.0  0
 R81  CONST_46  C29  C19  C17  C18   180.00   0.0  0
 R81  CONST_47  C    C5   C4   N     180.00   0.0  0
 R81  CONST_48  C25  N4   C21  C20   180.00   0.0  0
 R81  CONST_49  C23  C22  C21  C20   180.00   0.0  0
 R81  CONST_50  C26  C24  C23  C22   180.00   0.0  0
 R81  CONST_51  H27  C22  C21  N4    180.00   0.0  0
 R81  CONST_52  H22  C3   C4   C5    180.00   0.0  0
 R81  CONST_53  H23  C1   C    C5    180.00   0.0  0
 R81  CONST_54  H15  C9   C8   N1    180.00   0.0  0
 R81  CONST_55  H25  C30  C29  C19   180.00   0.0  0
 R81  CONST_56  H16  C10  C9   C8    180.00   0.0  0
 R81  CONST_57  H20  C12  N1   C8    180.00   0.0  0
 R81  CONST_58  H3   C2   C3   C4    180.00   0.0  0
 R81  CONST_59  H24  C31  C16  C       0.00   0.0  0
 R81  CONST_60  H26  C29  C19  C17   180.00   0.0  0
 R81  CONST_61  H29  C25  N4   C21   180.00   0.0  0
 R81  CONST_62  H28  C23  C22  C21   180.00   0.0  0
 R81  CONST_63  C21  C20  N3   C19   180.00   0.0  0
 R81  CONST_64  C4   N    C7   C8    180.00   0.0  0
 R81  CONST_71  O2   C20  N3   C19     0.00   0.0  0
 R81  CONST_72  C4   N    C7   O       0.00   0.0  0
 R81  Var_01    N3   C20  C21  N4     -2.22  30.0  2
 R81  Var_02    O    C7   C8   N1    179.17  30.0  2
 R81  Var_03    N2   C13  C11  C10    45.10  30.0  2
 R81  Var_04    N5   C26  C24  C23   141.13  30.0  2
 R81  Var_05    H12  C18  C17  C19   -72.21  30.0  2
 R81  Var_06    H4   C6   C5   C4     45.53  30.0  2
 R81  Var_07    C11  C13  N2   C14  -175.40  30.0  3
 R81  Var_08    C27  N5   C26  C24   172.69  30.0  3
 R81  Var_09    C13  N2   C14  C15   179.46  30.0  3
 R81  Var_10    O1   C15  C14  N2     64.84  30.0  2
 R81  Var_11    C28  C27  N5   C26   177.50  30.0  3
 R81  Var_12    O3   C28  C27  N5     62.67  30.0  3

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
 R81  plan-1  C7   0.020
 R81  plan-1  N1   0.020
 R81  plan-1  C13  0.020
 R81  plan-1  C11  0.020
 R81  plan-1  C8   0.020
 R81  plan-1  C9   0.020
 R81  plan-1  C10  0.020
 R81  plan-1  C12  0.020
 R81  plan-1  H15  0.020
 R81  plan-1  H16  0.020
 R81  plan-1  H20  0.020
 R81  plan-2  C2   0.020
 R81  plan-2  C5   0.020
 R81  plan-2  C6   0.020
 R81  plan-2  C16  0.020
 R81  plan-2  N    0.020
 R81  plan-2  C4   0.020
 R81  plan-2  C3   0.020
 R81  plan-2  C1   0.020
 R81  plan-2  C    0.020
 R81  plan-2  H3   0.020
 R81  plan-2  H22  0.020
 R81  plan-2  H23  0.020
 R81  plan-3  C19  0.020
 R81  plan-3  C16  0.020
 R81  plan-3  C    0.020
 R81  plan-3  C17  0.020
 R81  plan-3  C31  0.020
 R81  plan-3  C30  0.020
 R81  plan-3  C29  0.020
 R81  plan-3  H24  0.020
 R81  plan-3  H25  0.020
 R81  plan-3  H26  0.020
 R81  plan-3  C18  0.020
 R81  plan-3  N3   0.020
 R81  plan-4  N4   0.020
 R81  plan-4  C20  0.020
 R81  plan-4  C21  0.020
 R81  plan-4  C22  0.020
 R81  plan-4  C23  0.020
 R81  plan-4  C24  0.020
 R81  plan-4  C25  0.020
 R81  plan-4  C26  0.020
 R81  plan-4  H27  0.020
 R81  plan-4  H28  0.020
 R81  plan-4  H29  0.020
 R81  plan-5  C7   0.020
 R81  plan-5  O    0.020
 R81  plan-5  C8   0.020
 R81  plan-5  N    0.020
 R81  plan-5  C4   0.020
 R81  plan-5  H21  0.020
 R81  plan-6  C19  0.020
 R81  plan-6  C20  0.020
 R81  plan-6  O2   0.020
 R81  plan-6  C21  0.020
 R81  plan-6  H7   0.020
 R81  plan-6  N3   0.020

