# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 11:56:06 2020
#   Inital geometry file: a 179 line input string
#   Ligand name: 5-[(5-{[4-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-3-(trifluoromethyl)phenyl]carbamoyl}-2-methylphenyl)ethynyl]-1-methyl-1H-imidazole-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1c(cnc1C(N)=O)C#Cc2cc(ccc2C)C(=O)Nc3ccc(CN4CCN(CCO)CC4)c(c3)C(F)(F)F
#
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
 XY3  XY3  5-[(5-{[4-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-3-(trifluoromethyl)phenyl]carbamoyl}-2-methylphenyl)ethynyl]-1-methyl-1H-imidazole-2-carboxamide  ligand  72  41  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_XY3
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
 XY3  N1    N  N     0  -0.437   8.8972  -2.8646   0.1864
 XY3  N3    N  NT    0  -0.396  -6.4139  -0.4182   0.3907
 XY3  C4    C  CSP   0   0.164   5.4862   0.5077   0.1234
 XY3  C5    C  CR6   0  -0.097   4.3692   1.3837   0.1704
 XY3  C6    C  CR6   0   0.088   4.5290   2.7418  -0.1611
 XY3  C7    C  CR16  0  -0.289   3.4113   3.5634  -0.0979
 XY3  C8    C  CR16  0  -0.278   2.1670   3.0699   0.2631
 XY3  C10   C  CR16  0  -0.325   3.1223   0.8898   0.5486
 XY3  C13   C  CR6   0   0.413  -1.7328   1.4476   0.7403
 XY3  C15   C  CR16  0  -0.296  -3.5595   0.4624   1.9338
 XY3  C17   C  CR6   0  -0.245  -4.0204   1.7698   0.0020
 XY3  C21   C  CH2   0  -0.283  -5.8522  -1.7133   0.7065
 XY3  C22   C  CH2   0  -0.288  -6.3011  -2.7534  -0.3027
 XY3  C24   C  CH2   0  -0.287  -7.8589  -0.4973   0.3486
 XY3  C26   C  CH3   0  -0.523   9.1781   0.6198  -0.7624
 XY3  C81   C  C     0   0.459  11.0285  -1.8655  -0.5588
 XY3  O2    O  O     0  -0.469  11.6307  -0.8864  -0.9762
 XY3  N82   N  NR5   0  -0.482   8.8060  -0.7182  -0.3369
 XY3  C84   C  CR5   0   0.350   9.5817  -1.8202  -0.2356
 XY3  C1    C  CR15  0  -0.220   7.6362  -2.4376   0.3663
 XY3  C2    C  CR5   0   0.103   7.5459  -1.0974   0.0476
 XY3  C3    C  CSP   0   0.074   6.4425  -0.2294   0.0833
 XY3  C9    C  CR6   0  -0.052   2.0119   1.7231   0.5828
 XY3  C11   C  CH3   0  -0.756   5.8655   3.2777  -0.5657
 XY3  C12   C  C     0   0.533   0.7090   1.1326   1.0089
 XY3  O1    O  O     0  -0.454   0.6629   0.1589   1.7387
 XY3  N2    N  NH1   0  -0.768  -0.3904   1.7542   0.5093
 XY3  C14   C  CR16  0  -0.290  -2.1964   0.6778   1.8011
 XY3  C16   C  CR6   0   0.142  -4.5021   0.9779   1.0544
 XY3  C18   C  CR16  0  -0.402  -2.6615   1.9951  -0.1456
 XY3  C19   C  CT    0   1.057  -4.9570   2.4530  -0.9556
 XY3  F1    F  F     0  -0.317  -5.7251   3.3578  -0.3244
 XY3  F2    F  F     0  -0.303  -4.3064   3.1198  -1.9170
 XY3  F3    F  F     0  -0.302  -5.7845   1.6099  -1.5757
 XY3  C23   C  CH2   0  -0.282  -8.3013  -1.5316  -0.6668
 XY3  N4    N  NT    0  -0.414  -7.7472  -2.8349  -0.3559
 XY3  N5    N  NH2   0  -0.802  11.5830  -3.0634  -0.3496
 XY3  C27   C  CH2   0  -0.182  -7.8582  -5.2600  -0.9390
 XY3  O3    O  OH1   0  -0.670  -8.3509  -5.5783   0.3431
 XY3  H7    H  HCR6  0   0.267   3.5157   4.6152  -0.3313
 XY3  H8    H  HCR6  0   0.271   1.3335   3.7587   0.3171
 XY3  H10   H  HCR6  0   0.268   3.0230  -0.1565   0.8050
 XY3  H15   H  HCR6  0   0.267  -3.9033  -0.1354   2.7694
 XY3  H20   H  HCH2  0   0.250  -6.5891   1.5096   1.1145
 XY3  H20A  H  HCH2  0   0.227  -6.0877   0.3667   2.3354
 XY3  H21   H  HCH2  0   0.241  -4.7620  -1.6597   0.6817
 XY3  H21A  H  HCH2  0   0.186  -6.1369  -2.0450   1.7216
 XY3  H22   H  HCH2  0   0.187  -5.8717  -2.5068  -1.2900
 XY3  H22A  H  HCH2  0   0.240  -5.8848  -3.7171  -0.0042
 XY3  H24   H  HCH2  0   0.189  -8.2890  -0.7496   1.3340
 XY3  H24A  H  HCH2  0   0.234  -8.2625   0.4762   0.0603
 XY3  H26   H  HCH3  0   0.270   9.5275   0.6104  -1.7904
 XY3  H26A  H  HCH3  0   0.264   8.3008   1.2560  -0.6937
 XY3  H26B  H  HCH3  0   0.271   9.9553   1.0226  -0.1205
 XY3  H1    H  HCR5  0   0.275   6.8416  -3.0814   0.7105
 XY3  H11   H  HCH3  0   0.256   6.2403   2.7651  -1.4536
 XY3  H11A  H  HCH3  0   0.264   5.8134   4.3419  -0.7870
 XY3  H11B  H  HCH3  0   0.256   6.6050   3.1315   0.2236
 XY3  HN2   H  HNH1  0   0.426  -0.2350   2.4522  -0.2023
 XY3  H14   H  HCR6  0   0.285  -1.5233   0.2491   2.5248
 XY3  H18   H  HCR6  0   0.284  -2.2938   2.6064  -0.9592
 XY3  H23   H  HCH2  0   0.233  -9.3923  -1.5947  -0.6579
 XY3  H23A  H  HCH2  0   0.188  -8.0035  -1.1903  -1.6741
 XY3  H25   H  HCH2  0   0.231  -9.3189  -3.7564  -1.3293
 XY3  H25A  H  HCH2  0   0.192  -7.8677  -3.6458  -2.3167
 XY3  HN5   H  HNH2  0   0.413  11.0376  -3.8383  -0.0112
 XY3  HN5A  H  HNH2  0   0.410  12.5601  -3.2102  -0.5407
 XY3  H27   H  HCH2  0   0.208  -8.2933  -5.9037  -1.7144
 XY3  H27A  H  HCH2  0   0.198  -6.7720  -5.4031  -0.9992
 XY3  HO3   H  HOH1  0   0.452  -8.1569  -6.5045   0.5113
 XY3  C20   C  CH2   0  -0.386  -5.9558   0.6355   1.2739
 XY3  C25   C  CH2   0  -0.290  -8.2280  -3.8337  -1.2895

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
 XY3  C84  N1    aromatic  1.318  0.020  1.318
 XY3  N1   C1    aromatic  1.343  0.020  1.343
 XY3  C21  N3    single    1.447  0.020  1.447
 XY3  N3   C24   single    1.448  0.020  1.448
 XY3  N3   C20   single    1.449  0.020  1.449
 XY3  C5   C4    single    1.420  0.020  1.420
 XY3  C4   C3    triple    1.208  0.020  1.208
 XY3  C6   C5    aromatic  1.407  0.020  1.407
 XY3  C5   C10   aromatic  1.393  0.020  1.393
 XY3  C11  C6    single    1.496  0.020  1.496
 XY3  C7   C6    aromatic  1.389  0.020  1.389
 XY3  C7   C8    aromatic  1.386  0.020  1.386
 XY3  C7   H7    single    0.930  0.020  1.080
 XY3  C8   C9    aromatic  1.393  0.020  1.393
 XY3  C8   H8    single    0.930  0.020  1.080
 XY3  C9   C10   aromatic  1.389  0.020  1.389
 XY3  C10  H10   single    0.930  0.020  1.080
 XY3  N2   C13   single    1.396  0.020  1.396
 XY3  C14  C13   aromatic  1.390  0.020  1.390
 XY3  C13  C18   aromatic  1.395  0.020  1.395
 XY3  C14  C15   aromatic  1.386  0.020  1.386
 XY3  C15  C16   aromatic  1.388  0.020  1.388
 XY3  C15  H15   single    0.930  0.020  1.080
 XY3  C18  C17   aromatic  1.385  0.020  1.385
 XY3  C16  C17   aromatic  1.402  0.020  1.402
 XY3  C17  C19   single    1.504  0.020  1.504
 XY3  C16  C20   single    1.510  0.020  1.510
 XY3  C20  H20   single    0.970  0.020  1.090
 XY3  C20  H20A  single    0.970  0.020  1.090
 XY3  C22  C21   single    1.517  0.020  1.517
 XY3  C21  H21   single    0.970  0.020  1.090
 XY3  C21  H21A  single    0.970  0.020  1.090
 XY3  C22  N4    single    1.449  0.020  1.449
 XY3  C22  H22   single    0.970  0.020  1.090
 XY3  C22  H22A  single    0.970  0.020  1.090
 XY3  C23  C24   single    1.515  0.020  1.515
 XY3  C24  H24   single    0.970  0.020  1.090
 XY3  C24  H24A  single    0.970  0.020  1.090
 XY3  C26  N82   single    1.453  0.020  1.453
 XY3  C26  H26   single    0.970  0.020  1.090
 XY3  C26  H26A  single    0.970  0.020  1.090
 XY3  C26  H26B  single    0.970  0.020  1.090
 XY3  O2   C81   double    1.223  0.020  1.223
 XY3  C81  C84   single    1.483  0.020  1.483
 XY3  C81  N5    single    1.336  0.020  1.336
 XY3  N82  C84   aromatic  1.351  0.020  1.351
 XY3  N82  C2    aromatic  1.371  0.020  1.371
 XY3  C2   C1    aromatic  1.381  0.020  1.381
 XY3  C1   H1    single    0.930  0.020  1.080
 XY3  C3   C2    single    1.404  0.020  1.404
 XY3  C9   C12   single    1.493  0.020  1.493
 XY3  C11  H11   single    0.970  0.020  1.090
 XY3  C11  H11A  single    0.970  0.020  1.090
 XY3  C11  H11B  single    0.970  0.020  1.090
 XY3  N2   C12   single    1.358  0.020  1.358
 XY3  C12  O1    double    1.218  0.020  1.218
 XY3  N2   HN2   single    0.860  0.020  1.020
 XY3  C14  H14   single    0.930  0.020  1.080
 XY3  C18  H18   single    0.930  0.020  1.080
 XY3  F1   C19   single    1.344  0.020  1.344
 XY3  C19  F2    single    1.339  0.020  1.339
 XY3  C19  F3    single    1.334  0.020  1.334
 XY3  N4   C23   single    1.450  0.020  1.450
 XY3  C23  H23   single    0.970  0.020  1.090
 XY3  C23  H23A  single    0.970  0.020  1.090
 XY3  C25  C27   single    1.515  0.020  1.515
 XY3  C25  N4    single    1.449  0.020  1.449
 XY3  C25  H25   single    0.970  0.020  1.090
 XY3  C25  H25A  single    0.970  0.020  1.090
 XY3  N5   HN5   single    0.860  0.020  1.020
 XY3  N5   HN5A  single    0.860  0.020  1.020
 XY3  C27  O3    single    1.410  0.020  1.410
 XY3  C27  H27   single    0.970  0.020  1.090
 XY3  C27  H27A  single    0.970  0.020  1.090
 XY3  O3   HO3   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
 XY3  C1    N1   C84   106.17  3.000
 XY3  C24   N3   C21   110.18  3.000
 XY3  C24   N3   C20   111.89  3.000
 XY3  C21   N3   C20   113.28  3.000
 XY3  C3    C4   C5    180.00  3.000
 XY3  C10   C5   C6    120.51  3.000
 XY3  C10   C5   C4    119.61  3.000
 XY3  C6    C5   C4    119.88  3.000
 XY3  C11   C6   C7    121.30  3.000
 XY3  C7    C6   C5    117.96  3.000
 XY3  C11   C6   C5    120.73  3.000
 XY3  H7    C7   C8    119.25  3.000
 XY3  H7    C7   C6    119.17  3.000
 XY3  C8    C7   C6    121.58  3.000
 XY3  H8    C8   C9    121.19  3.000
 XY3  H8    C8   C7    118.53  3.000
 XY3  C9    C8   C7    120.26  3.000
 XY3  H10   C10  C9    120.07  3.000
 XY3  H10   C10  C5    119.29  3.000
 XY3  C9    C10  C5    120.63  3.000
 XY3  C18   C13  C14   118.67  3.000
 XY3  C18   C13  N2    116.66  3.000
 XY3  C14   C13  N2    124.64  3.000
 XY3  H15   C15  C16   118.55  3.000
 XY3  H15   C15  C14   118.14  3.000
 XY3  C16   C15  C14   123.31  3.000
 XY3  C19   C17  C18   117.99  3.000
 XY3  C19   C17  C16   121.37  3.000
 XY3  C18   C17  C16   120.58  3.000
 XY3  H21A  C21  H21   107.03  3.000
 XY3  H21A  C21  C22   109.21  3.000
 XY3  H21   C21  C22   108.30  3.000
 XY3  H21A  C21  N3    111.66  3.000
 XY3  H21   C21  N3    109.80  3.000
 XY3  C22   C21  N3    110.71  3.000
 XY3  H22A  C22  H22   107.06  3.000
 XY3  H22A  C22  N4    109.94  3.000
 XY3  H22   C22  N4    111.57  3.000
 XY3  H22A  C22  C21   108.09  3.000
 XY3  H22   C22  C21   109.06  3.000
 XY3  N4    C22  C21   110.98  3.000
 XY3  H24A  C24  H24   107.17  3.000
 XY3  H24A  C24  C23   108.87  3.000
 XY3  H24   C24  C23   109.16  3.000
 XY3  H24A  C24  N3    109.13  3.000
 XY3  H24   C24  N3    112.04  3.000
 XY3  C23   C24  N3    110.37  3.000
 XY3  H26B  C26  H26A  108.88  3.000
 XY3  H26B  C26  H26   109.43  3.000
 XY3  H26A  C26  H26   108.96  3.000
 XY3  H26B  C26  N82   110.61  3.000
 XY3  H26A  C26  N82   108.32  3.000
 XY3  H26   C26  N82   110.60  3.000
 XY3  N5    C81  C84   113.46  3.000
 XY3  N5    C81  O2    124.52  3.000
 XY3  C84   C81  O2    122.02  3.000
 XY3  C2    N82  C84   106.32  3.000
 XY3  C2    N82  C26   124.92  3.000
 XY3  C84   N82  C26   128.76  3.000
 XY3  N82   C84  C81   124.65  3.000
 XY3  N82   C84  N1    111.84  3.000
 XY3  C81   C84  N1    123.51  3.000
 XY3  H1    C1   C2    127.21  3.000
 XY3  H1    C1   N1    122.97  3.000
 XY3  C2    C1   N1    109.82  3.000
 XY3  C3    C2   C1    130.20  3.000
 XY3  C3    C2   N82   123.94  3.000
 XY3  C1    C2   N82   105.85  3.000
 XY3  C2    C3   C4    180.00  3.000
 XY3  C12   C9   C10   117.88  3.000
 XY3  C12   C9   C8    123.05  3.000
 XY3  C10   C9   C8    119.04  3.000
 XY3  H11B  C11  H11A  108.09  3.000
 XY3  H11B  C11  H11   107.02  3.000
 XY3  H11A  C11  H11   108.07  3.000
 XY3  H11B  C11  C6    111.21  3.000
 XY3  H11A  C11  C6    111.26  3.000
 XY3  H11   C11  C6    111.02  3.000
 XY3  N2    C12  O1    123.76  3.000
 XY3  O1    C12  C9    121.36  3.000
 XY3  N2    C12  C9    114.87  3.000
 XY3  HN2   N2   C12   116.83  3.000
 XY3  HN2   N2   C13   114.63  3.000
 XY3  C12   N2   C13   128.09  3.000
 XY3  H14   C14  C15   119.22  3.000
 XY3  H14   C14  C13   121.64  3.000
 XY3  C15   C14  C13   119.14  3.000
 XY3  C20   C16  C17   124.61  3.000
 XY3  C20   C16  C15   118.52  3.000
 XY3  C17   C16  C15   116.86  3.000
 XY3  H18   C18  C17   120.35  3.000
 XY3  H18   C18  C13   118.22  3.000
 XY3  C17   C18  C13   121.43  3.000
 XY3  F3    C19  F2    106.40  3.000
 XY3  F3    C19  F1    106.81  3.000
 XY3  F2    C19  F1    106.24  3.000
 XY3  F3    C19  C17   113.28  3.000
 XY3  F2    C19  C17   112.39  3.000
 XY3  F1    C19  C17   111.27  3.000
 XY3  H23A  C23  H23   107.13  3.000
 XY3  H23A  C23  N4    111.74  3.000
 XY3  H23   C23  N4    109.14  3.000
 XY3  H23A  C23  C24   108.75  3.000
 XY3  H23   C23  C24   108.99  3.000
 XY3  N4    C23  C24   110.99  3.000
 XY3  C25   N4   C23   110.77  3.000
 XY3  C25   N4   C22   113.16  3.000
 XY3  C23   N4   C22   109.80  3.000
 XY3  HN5A  N5   HN5   118.53  3.000
 XY3  HN5A  N5   C81   120.26  3.000
 XY3  HN5   N5   C81   121.20  3.000
 XY3  H27A  C27  H27   106.09  3.000
 XY3  H27A  C27  O3    111.49  3.000
 XY3  H27   C27  O3    111.80  3.000
 XY3  H27A  C27  C25   110.60  3.000
 XY3  H27   C27  C25   106.98  3.000
 XY3  O3    C27  C25   109.73  3.000
 XY3  HO3   O3   C27   107.83  3.000
 XY3  H20A  C20  H20   105.45  3.000
 XY3  H20A  C20  C16   108.08  3.000
 XY3  H20   C20  C16   110.85  3.000
 XY3  H20A  C20  N3    111.81  3.000
 XY3  H20   C20  N3    108.06  3.000
 XY3  C16   C20  N3    112.37  3.000
 XY3  H25A  C25  H25   106.22  3.000
 XY3  H25A  C25  C27   107.20  3.000
 XY3  H25   C25  C27   108.56  3.000
 XY3  H25A  C25  N4    111.94  3.000
 XY3  H25   C25  N4    107.79  3.000
 XY3  C27   C25  N4    114.77  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
 XY3  CONST_01  C2    N82  C84  N1      0.00   0.0  0
 XY3  CONST_02  N82   C2   C1   N1      0.00   0.0  0
 XY3  CONST_03  C8    C7   C6   C5      0.00   0.0  0
 XY3  CONST_04  C8    C9   C10  C5      0.00   0.0  0
 XY3  CONST_05  C9    C10  C5   C6      0.00   0.0  0
 XY3  CONST_06  C9    C8   C7   C6      0.00   0.0  0
 XY3  CONST_07  C10   C5   C6   C7      0.00   0.0  0
 XY3  CONST_08  C10   C9   C8   C7      0.00   0.0  0
 XY3  CONST_09  C16   C15  C14  C13     0.00   0.0  0
 XY3  CONST_10  C16   C17  C18  C13     0.00   0.0  0
 XY3  CONST_11  C18   C13  C14  C15     0.00   0.0  0
 XY3  CONST_12  C18   C17  C16  C15     0.00   0.0  0
 XY3  CONST_13  C14   C13  C18  C17     0.00   0.0  0
 XY3  CONST_14  C14   C15  C16  C17     0.00   0.0  0
 XY3  CONST_15  C1    N1   C84  N82     0.00   0.0  0
 XY3  CONST_16  C2    C1   N1   C84     0.00   0.0  0
 XY3  CONST_17  C1    C2   N82  C84     0.00   0.0  0
 XY3  CONST_18  C26   N82  C84  N1    180.00   0.0  0
 XY3  CONST_19  C3    C2   C1   N1    180.00   0.0  0
 XY3  CONST_20  C7    C6   C5   C4    180.00   0.0  0
 XY3  CONST_21  C9    C10  C5   C4    180.00   0.0  0
 XY3  CONST_22  C12   C9   C10  C5    180.00   0.0  0
 XY3  CONST_23  C12   C9   C8   C7    180.00   0.0  0
 XY3  CONST_24  C11   C6   C7   C8    180.00   0.0  0
 XY3  CONST_25  C11   C6   C5   C10   180.00   0.0  0
 XY3  CONST_26  C19   C17  C18  C13   180.00   0.0  0
 XY3  CONST_27  N2    C13  C14  C15   180.00   0.0  0
 XY3  CONST_28  C19   C17  C16  C15   180.00   0.0  0
 XY3  CONST_29  N2    C13  C18  C17   180.00   0.0  0
 XY3  CONST_30  C14   C15  C16  C20   180.00   0.0  0
 XY3  CONST_31  C18   C17  C16  C20   180.00   0.0  0
 XY3  CONST_32  C1    C2   N82  C26   180.00   0.0  0
 XY3  CONST_33  C1    N1   C84  C81   180.00   0.0  0
 XY3  CONST_34  C2    N82  C84  C81   180.00   0.0  0
 XY3  CONST_35  C3    C2   N82  C84   180.00   0.0  0
 XY3  CONST_36  H7    C7   C6   C5    180.00   0.0  0
 XY3  CONST_37  H10   C10  C5   C6    180.00   0.0  0
 XY3  CONST_38  H8    C8   C7   C6    180.00   0.0  0
 XY3  CONST_39  H15   C15  C14  C13   180.00   0.0  0
 XY3  CONST_40  H1    C1   C2   N82   180.00   0.0  0
 XY3  CONST_41  H18   C18  C13  C14   180.00   0.0  0
 XY3  CONST_42  H14   C14  C15  C16   180.00   0.0  0
 XY3  CONST_43  C9    C12  N2   C13   180.00   0.0  0
 XY3  CONST_46  HN2   N2   C13  C14   180.00   0.0  0
 XY3  CONST_47  O1    C12  N2   C13     0.00   0.0  0
 XY3  CONST_48  HN5   N5   C81  C84     0.00   0.0  0
 XY3  CONST_49  HN5A  N5   C81  C84   180.00   0.0  0
 XY3  Var_01    N4    C22  C21  N3    -57.30  30.0  1
 XY3  Var_02    N4    C23  C24  N3     58.04  30.0  1
 XY3  Var_03    C23   C24  N3   C21   -57.60  30.0  1
 XY3  Var_04    C23   N4   C22  C21    56.75  30.0  1
 XY3  Var_05    C24   N3   C21  C22    57.32  30.0  1
 XY3  Var_06    C24   C23  N4   C22   -57.23  30.0  1
 XY3  Var_07    C15   C16  C20  N3   -100.56  30.0  2
 XY3  Var_08    C16   C20  N3   C21    70.07  30.0  3
 XY3  Var_09    O2    C81  C84  N1    178.38  30.0  2
 XY3  Var_10    N2    C12  C9   C8     28.86  30.0  2
 XY3  Var_11    C27   C25  N4   C22    64.15  30.0  2
 XY3  Var_12    F1    C19  C17  C16    63.32  30.0  2
 XY3  Var_13    H11   C11  C6   C5     59.61  30.0  2
 XY3  Var_14    H26   C26  N82  C84    62.15  30.0  2
 XY3  Var_15    O3    C27  C25  N4     57.78  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
 XY3  plan-1  N1    0.020
 XY3  plan-1  C4    0.020
 XY3  plan-1  C26   0.020
 XY3  plan-1  C81   0.020
 XY3  plan-1  N82   0.020
 XY3  plan-1  C84   0.020
 XY3  plan-1  C1    0.020
 XY3  plan-1  C2    0.020
 XY3  plan-1  C3    0.020
 XY3  plan-1  H1    0.020
 XY3  plan-2  C4    0.020
 XY3  plan-2  C5    0.020
 XY3  plan-2  C6    0.020
 XY3  plan-2  C7    0.020
 XY3  plan-2  C8    0.020
 XY3  plan-2  C10   0.020
 XY3  plan-2  C3    0.020
 XY3  plan-2  C9    0.020
 XY3  plan-2  C11   0.020
 XY3  plan-2  C12   0.020
 XY3  plan-2  H7    0.020
 XY3  plan-2  H8    0.020
 XY3  plan-2  H10   0.020
 XY3  plan-3  C13   0.020
 XY3  plan-3  C15   0.020
 XY3  plan-3  C17   0.020
 XY3  plan-3  N2    0.020
 XY3  plan-3  C14   0.020
 XY3  plan-3  C16   0.020
 XY3  plan-3  C18   0.020
 XY3  plan-3  C19   0.020
 XY3  plan-3  H15   0.020
 XY3  plan-3  H14   0.020
 XY3  plan-3  H18   0.020
 XY3  plan-3  C20   0.020
 XY3  plan-4  C13   0.020
 XY3  plan-4  C9    0.020
 XY3  plan-4  C12   0.020
 XY3  plan-4  O1    0.020
 XY3  plan-4  N2    0.020
 XY3  plan-4  HN2   0.020
 XY3  plan-5  C81   0.020
 XY3  plan-5  O2    0.020
 XY3  plan-5  C84   0.020
 XY3  plan-5  N5    0.020
 XY3  plan-5  HN5   0.020
 XY3  plan-5  HN5A  0.020

