# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 10:39:02 2020
#   Inital geometry file: a 175 line input string
#   Ligand name: ethyl ({[(1E)-[1-(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)cyclopropyl](pyridin-2-yl)methylidene]amino}oxy)acetate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)CO\N=C(c1ccccn1)/C2(CC2)c3ccc4n(C)c(CNc5ccc(cc5)C(N)=N)nc4c3
#
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
 T87  T87  'ethyl ({[(1E)-[1-(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)cyclopropyl](pyridin-2-yl)methylidene]amino}oxy)acetate'  ligand  70  39  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_T87
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
 T87  N1    N  N     0  -0.660  -3.5956  10.7687  20.1549
 T87  N2    N  NH2   0  -0.826  -1.2621  10.6491  19.8669
 T87  C1    C  C     0   0.325  -2.5036  10.1072  20.0674
 T87  C2    C  CR6   0   0.014  -2.5488   8.6266  20.1297
 T87  C3    C  CR16  0  -0.268  -3.6372   7.9867  20.7189
 T87  C4    C  CR16  0  -0.321  -3.7178   6.6090  20.8021
 T87  C5    C  CR6   0   0.386  -2.6963   5.8043  20.2746
 T87  C6    C  CR16  0  -0.344  -1.6050   6.4443  19.6672
 T87  C7    C  CR16  0  -0.281  -1.5376   7.8214  19.6002
 T87  N     N  NH1   0  -0.692  -2.7438   4.4403  20.3144
 T87  C     C  CH2   0  -0.436  -3.6895   3.6855  21.0909
 T87  N3    N  N     0  -0.479  -4.6177   4.3431  23.2928
 T87  C8    C  CR5   0   0.439  -3.6107   3.9377  22.5668
 T87  N9    N  NR5   0  -0.531  -2.4610   3.7848  23.2806
 T87  C3A   C  CR56  0   0.333  -2.7551   4.1392  24.5733
 T87  C7A   C  CR56  0   0.163  -4.1148   4.4767  24.5644
 T87  C10   C  CR16  0  -0.295  -2.0023   4.1889  25.7366
 T87  C11   C  CR16  0  -0.321  -2.6542   4.5835  26.8911
 T87  C12   C  CR6   0   0.259  -4.0174   4.9337  26.9151
 T87  C13   C  CR16  0  -0.466  -4.7493   4.8781  25.7361
 T87  C14   C  CH3   0  -0.544  -1.1742   3.3422  22.7960
 T87  C9    C  CH2   0  -0.463  -6.1437   5.2318  28.3728
 T87  C15   C  CH2   0  -0.471  -5.5928   6.5904  28.1243
 T87  C16   C  CT    0  -0.172  -4.6573   5.4045  28.1882
 T87  C17   C  C     0   0.115  -3.8400   5.2550  29.4301
 T87  N4    N  N     0  -0.081  -3.6911   4.1509  30.0494
 T87  N5    N  N     0  -0.414  -2.8473   6.4196  31.2921
 T87  C18   C  CR6   0   0.206  -3.1033   6.4131  29.9854
 T87  C19   C  CR16  0  -0.316  -2.6747   7.4311  29.1362
 T87  C20   C  CR16  0  -0.152  -1.9479   8.4833  29.6695
 T87  C21   C  CR16  0  -0.320  -1.6832   8.4917  31.0294
 T87  C22   C  CR16  0  -0.083  -2.1574   7.4334  31.7928
 T87  OH    O  O2    0  -0.371  -4.3453   3.1271  29.4517
 T87  C23   C  CH2   0  -0.236  -4.1706   1.9247  30.1594
 T87  C24   C  C     0   0.545  -4.1546   0.7534  29.2025
 T87  O2    O  O     0  -0.461  -4.4097  -0.3687  29.5649
 T87  O3    O  O2    0  -0.425  -3.8024   1.0931  27.9839
 T87  C25   C  CH3   0  -0.681  -3.2531   0.6967  25.7029
 T87  C26   C  CH2   0  -0.184  -3.7505   0.0655  26.9794
 T87  HN1   H  H     0   0.318  -3.4181  11.7694  20.1373
 T87  HN21  H  HNH2  0   0.391  -0.4645  10.1472  20.2210
 T87  HN22  H  HNH2  0   0.387  -1.1787  11.6482  19.9703
 T87  HC3   H  HCR6  0   0.250  -4.4397   8.5832  21.1327
 T87  HC4   H  HCR6  0   0.264  -4.5771   6.1647  21.2853
 T87  HC6   H  HCR6  0   0.259  -0.8053   5.8503  19.2405
 T87  HC7   H  HCR6  0   0.252  -0.6817   8.2644  19.1066
 T87  HN    H  HNH1  0   0.395  -1.9445   3.9447  19.9599
 T87  H1C   H  HCH2  0   0.278  -4.7175   3.8894  20.7810
 T87  H2C   H  HCH2  0   0.301  -3.5097   2.6295  20.8820
 T87  H10C  H  HCR6  0   0.265  -0.9514   3.9311  25.7614
 T87  H11C  H  HCR6  0   0.243  -2.0727   4.6172  27.8030
 T87  H13C  H  HCR6  0   0.246  -5.8003   5.1385  25.7025
 T87  H141  H  HCH3  0   0.269  -0.6198   2.8931  23.6163
 T87  H142  H  HCH3  0   0.266  -1.2973   2.5820  22.0285
 T87  H143  H  HCH3  0   0.260  -0.5912   4.1692  22.3922
 T87  HC91  H  HCH2  0   0.266  -6.5015   5.0075  29.3696
 T87  HC92  H  HCH2  0   0.263  -6.6917   4.7257  27.5885
 T87  H151  H  HCH2  0   0.263  -5.7359   7.0475  27.1529
 T87  H152  H  HCH2  0   0.264  -5.5816   7.2917  28.9495
 T87  H19C  H  HCR6  0   0.276  -2.8952   7.3966  28.0781
 T87  H20C  H  HCR6  0   0.277  -1.5955   9.2824  29.0313
 T87  H21C  H  HCR6  0   0.273  -1.1281   9.2951  31.4930
 T87  H22   H  HCR6  0   0.265  -1.9742   7.4090  32.8615
 T87  H231  H  HCH2  0   0.272  -3.2232   1.9226  30.7088
 T87  H232  H  HCH2  0   0.262  -4.9731   1.7686  30.8858
 T87  H251  H  HCH3  0   0.236  -3.2415  -0.0543  24.9137
 T87  H252  H  HCH3  0   0.241  -3.8943   1.5174  25.3818
 T87  H253  H  HCH3  0   0.233  -2.2409   1.0836  25.8159
 T87  H261  H  HCH2  0   0.237  -3.0855  -0.7368  27.3050
 T87  H262  H  HCH2  0   0.237  -4.7478  -0.3590  26.8461

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
 T87  N1   C1    double    1.280  0.020  1.280
 T87  N1   HN1   single    0.890  0.020  1.040
 T87  N2   C1    single    1.369  0.020  1.369
 T87  N2   HN21  single    0.890  0.020  1.040
 T87  N2   HN22  single    0.890  0.020  1.040
 T87  C1   C2    single    1.483  0.020  1.483
 T87  C2   C3    aromatic  1.393  0.020  1.393
 T87  C2   C7    aromatic  1.397  0.020  1.397
 T87  C3   C4    aromatic  1.383  0.020  1.383
 T87  C3   HC3   single    0.930  0.020  1.080
 T87  C4   C5    aromatic  1.403  0.020  1.403
 T87  C4   HC4   single    0.930  0.020  1.080
 T87  C5   C6    aromatic  1.403  0.020  1.403
 T87  C5   N     single    1.365  0.020  1.365
 T87  C6   C7    aromatic  1.380  0.020  1.380
 T87  C6   HC6   single    0.930  0.020  1.080
 T87  C7   HC7   single    0.930  0.020  1.080
 T87  N    C     single    1.438  0.020  1.438
 T87  N    HN    single    0.860  0.020  1.020
 T87  C    C8    single    1.499  0.020  1.499
 T87  C    H1C   single    0.970  0.020  1.090
 T87  C    H2C   single    0.970  0.020  1.090
 T87  N3   C8    aromatic  1.306  0.020  1.306
 T87  N3   C7A   aromatic  1.374  0.020  1.374
 T87  C8   N9    aromatic  1.362  0.020  1.362
 T87  N9   C3A   aromatic  1.372  0.020  1.372
 T87  N9   C14   single    1.445  0.020  1.445
 T87  C3A  C7A   aromatic  1.401  0.020  1.401
 T87  C3A  C10   aromatic  1.387  0.020  1.387
 T87  C7A  C13   aromatic  1.392  0.020  1.392
 T87  C10  C11   aromatic  1.383  0.020  1.383
 T87  C10  H10C  single    0.930  0.020  1.080
 T87  C11  C12   aromatic  1.408  0.020  1.408
 T87  C11  H11C  single    0.930  0.020  1.080
 T87  C12  C13   aromatic  1.389  0.020  1.389
 T87  C12  C16   single    1.501  0.020  1.501
 T87  C13  H13C  single    0.930  0.020  1.080
 T87  C14  H141  single    0.970  0.020  1.090
 T87  C14  H142  single    0.970  0.020  1.090
 T87  C14  H143  single    0.970  0.020  1.090
 T87  C9   C15   single    1.487  0.020  1.487
 T87  C9   C16   single    1.508  0.020  1.508
 T87  C9   HC91  single    0.970  0.020  1.090
 T87  C9   HC92  single    0.970  0.020  1.090
 T87  C15  C16   single    1.512  0.020  1.512
 T87  C15  H151  single    0.970  0.020  1.090
 T87  C15  H152  single    0.970  0.020  1.090
 T87  C16  C17   single    1.494  0.020  1.494
 T87  C17  N4    double    1.275  0.020  1.275
 T87  C17  C18   single    1.481  0.020  1.481
 T87  N4   OH    single    1.354  0.020  1.354
 T87  N5   C18   aromatic  1.332  0.020  1.332
 T87  N5   C22   aromatic  1.325  0.020  1.325
 T87  C18  C19   aromatic  1.393  0.020  1.393
 T87  C19  C20   aromatic  1.386  0.020  1.386
 T87  C19  H19C  single    0.930  0.020  1.080
 T87  C20  C21   aromatic  1.385  0.020  1.385
 T87  C20  H20C  single    0.930  0.020  1.080
 T87  C21  C22   aromatic  1.388  0.020  1.388
 T87  C21  H21C  single    0.930  0.020  1.080
 T87  C22  H22   single    0.930  0.020  1.080
 T87  OH   C23   single    1.406  0.020  1.406
 T87  C23  C24   single    1.513  0.020  1.513
 T87  C23  H231  single    0.970  0.020  1.090
 T87  C23  H232  single    0.970  0.020  1.090
 T87  C24  O2    double    1.206  0.020  1.206
 T87  C24  O3    single    1.313  0.020  1.313
 T87  O3   C26   single    1.438  0.020  1.438
 T87  C25  C26   single    1.508  0.020  1.508
 T87  C25  H251  single    0.970  0.020  1.090
 T87  C25  H252  single    0.970  0.020  1.090
 T87  C25  H253  single    0.970  0.020  1.090
 T87  C26  H261  single    0.970  0.020  1.090
 T87  C26  H262  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
 T87  HN1   N1   C1    111.02  3.000
 T87  HN22  N2   HN21  113.12  3.000
 T87  HN22  N2   C1    116.89  3.000
 T87  HN21  N2   C1    118.00  3.000
 T87  C2    C1   N2    115.41  3.000
 T87  C2    C1   N1    119.16  3.000
 T87  N2    C1   N1    125.38  3.000
 T87  C7    C2   C3    117.46  3.000
 T87  C7    C2   C1    122.52  3.000
 T87  C3    C2   C1    120.01  3.000
 T87  HC3   C3   C4    118.89  3.000
 T87  HC3   C3   C2    119.20  3.000
 T87  C4    C3   C2    121.91  3.000
 T87  HC4   C4   C5    120.72  3.000
 T87  HC4   C4   C3    118.86  3.000
 T87  C5    C4   C3    120.42  3.000
 T87  N     C5   C6    119.69  3.000
 T87  N     C5   C4    122.45  3.000
 T87  C6    C5   C4    117.85  3.000
 T87  HC6   C6   C7    119.45  3.000
 T87  HC6   C6   C5    119.62  3.000
 T87  C7    C6   C5    120.93  3.000
 T87  HC7   C7   C6    117.96  3.000
 T87  HC7   C7   C2    120.61  3.000
 T87  C6    C7   C2    121.42  3.000
 T87  HN    N    C     117.05  3.000
 T87  HN    N    C5    117.04  3.000
 T87  C     N    C5    124.27  3.000
 T87  H2C   C    H1C   106.34  3.000
 T87  H2C   C    C8    110.03  3.000
 T87  H1C   C    C8    107.29  3.000
 T87  H2C   C    N     107.23  3.000
 T87  H1C   C    N     111.57  3.000
 T87  C8    C    N     114.12  3.000
 T87  C7A   N3   C8    105.22  3.000
 T87  N9    C8   N3    113.23  3.000
 T87  N9    C8   C     122.78  3.000
 T87  N3    C8   C     123.98  3.000
 T87  C14   N9   C3A   125.87  3.000
 T87  C14   N9   C8    127.64  3.000
 T87  C3A   N9   C8    106.49  3.000
 T87  C10   C3A  C7A   121.58  3.000
 T87  C10   C3A  N9    133.10  3.000
 T87  C7A   C3A  N9    105.32  3.000
 T87  C13   C7A  C3A   120.44  3.000
 T87  C13   C7A  N3    129.82  3.000
 T87  C3A   C7A  N3    109.74  3.000
 T87  H10C  C10  C11   120.43  3.000
 T87  H10C  C10  C3A   122.54  3.000
 T87  C11   C10  C3A   117.03  3.000
 T87  H11C  C11  C12   119.89  3.000
 T87  H11C  C11  C10   117.32  3.000
 T87  C12   C11  C10   122.79  3.000
 T87  C16   C12  C13   120.53  3.000
 T87  C16   C12  C11   120.36  3.000
 T87  C13   C12  C11   119.07  3.000
 T87  H13C  C13  C12   121.87  3.000
 T87  H13C  C13  C7A   119.05  3.000
 T87  C12   C13  C7A   119.08  3.000
 T87  H143  C14  H142  109.25  3.000
 T87  H143  C14  H141  108.69  3.000
 T87  H142  C14  H141  107.55  3.000
 T87  H143  C14  N9    111.62  3.000
 T87  H142  C14  N9    110.50  3.000
 T87  H141  C14  N9    109.13  3.000
 T87  HC92  C9   HC91  113.77  3.000
 T87  HC92  C9   C16   117.64  3.000
 T87  HC91  C9   C16   117.53  3.000
 T87  HC92  C9   C15   119.59  3.000
 T87  HC91  C9   C15   117.75  3.000
 T87  C16   C9   C15    60.64  3.000
 T87  H152  C15  H151  114.29  3.000
 T87  H152  C15  C16   117.99  3.000
 T87  H151  C15  C16   116.79  3.000
 T87  H152  C15  C9    117.92  3.000
 T87  H151  C15  C9    119.11  3.000
 T87  C16   C15  C9     60.36  3.000
 T87  C17   C16  C15   116.88  3.000
 T87  C17   C16  C9    115.22  3.000
 T87  C15   C16  C9     59.00  3.000
 T87  C17   C16  C12   116.13  3.000
 T87  C15   C16  C12   118.30  3.000
 T87  C9    C16  C12   119.23  3.000
 T87  C18   C17  N4    115.93  3.000
 T87  C18   C17  C16   120.37  3.000
 T87  N4    C17  C16   123.66  3.000
 T87  OH    N4   C17   112.59  3.000
 T87  C22   N5   C18   118.35  3.000
 T87  C19   C18  N5    122.37  3.000
 T87  C19   C18  C17   119.74  3.000
 T87  N5    C18  C17   117.87  3.000
 T87  H19C  C19  C20   120.52  3.000
 T87  H19C  C19  C18   120.68  3.000
 T87  C20   C19  C18   118.80  3.000
 T87  H20C  C20  C21   120.82  3.000
 T87  H20C  C20  C19   120.32  3.000
 T87  C21   C20  C19   118.86  3.000
 T87  H21C  C21  C22   120.40  3.000
 T87  H21C  C21  C20   121.57  3.000
 T87  C22   C21  C20   118.03  3.000
 T87  H22   C22  C21   120.09  3.000
 T87  H22   C22  N5    116.31  3.000
 T87  C21   C22  N5    123.60  3.000
 T87  C23   OH   N4    111.37  3.000
 T87  H232  C23  H231  107.53  3.000
 T87  H232  C23  C24   108.51  3.000
 T87  H231  C23  C24   107.86  3.000
 T87  H232  C23  OH    111.42  3.000
 T87  H231  C23  OH    111.19  3.000
 T87  C24   C23  OH    110.19  3.000
 T87  O3    C24  O2    125.18  3.000
 T87  O3    C24  C23   112.93  3.000
 T87  O2    C24  C23   121.87  3.000
 T87  C26   O3   C24   118.23  3.000
 T87  H253  C25  H252  108.05  3.000
 T87  H253  C25  H251  108.05  3.000
 T87  H252  C25  H251  108.17  3.000
 T87  H253  C25  C26   111.55  3.000
 T87  H252  C25  C26   111.74  3.000
 T87  H251  C25  C26   109.15  3.000
 T87  H262  C26  H261  107.88  3.000
 T87  H262  C26  C25   111.13  3.000
 T87  H261  C26  C25   111.04  3.000
 T87  H262  C26  O3    109.28  3.000
 T87  H261  C26  O3    109.81  3.000
 T87  C25   C26  O3    107.70  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
 T87  CONST_01  C5    C4   C3   C2      0.00   0.0  0
 T87  CONST_02  C5    C6   C7   C2      0.00   0.0  0
 T87  CONST_03  C6    C7   C2   C3      0.00   0.0  0
 T87  CONST_04  C6    C5   C4   C3      0.00   0.0  0
 T87  CONST_05  C7    C2   C3   C4      0.00   0.0  0
 T87  CONST_06  C7    C6   C5   C4      0.00   0.0  0
 T87  CONST_07  C3A   N9   C8   N3      0.00   0.0  0
 T87  CONST_08  N9    C3A  C7A  N3      0.00   0.0  0
 T87  CONST_09  C10   C3A  C7A  N3    180.00   0.0  0
 T87  CONST_10  C12   C13  C7A  N3    180.00   0.0  0
 T87  CONST_11  C3A   C7A  N3   C8      0.00   0.0  0
 T87  CONST_12  C13   C7A  N3   C8    180.00   0.0  0
 T87  CONST_13  C7A   C3A  N9   C8      0.00   0.0  0
 T87  CONST_14  C10   C3A  N9   C8    180.00   0.0  0
 T87  CONST_15  C7A   N3   C8   N9      0.00   0.0  0
 T87  CONST_16  C13   C7A  C3A  N9    180.00   0.0  0
 T87  CONST_17  C11   C10  C3A  N9    180.00   0.0  0
 T87  CONST_18  C12   C13  C7A  C3A     0.00   0.0  0
 T87  CONST_19  C12   C11  C10  C3A     0.00   0.0  0
 T87  CONST_20  C11   C10  C3A  C7A     0.00   0.0  0
 T87  CONST_21  C11   C12  C13  C7A     0.00   0.0  0
 T87  CONST_22  C13   C7A  C3A  C10     0.00   0.0  0
 T87  CONST_23  C13   C12  C11  C10     0.00   0.0  0
 T87  CONST_24  C20   C19  C18  N5      0.00   0.0  0
 T87  CONST_25  C20   C21  C22  N5      0.00   0.0  0
 T87  CONST_26  C21   C22  N5   C18     0.00   0.0  0
 T87  CONST_27  C21   C20  C19  C18     0.00   0.0  0
 T87  CONST_28  C22   N5   C18  C19     0.00   0.0  0
 T87  CONST_29  C22   C21  C20  C19     0.00   0.0  0
 T87  CONST_30  C16   C12  C13  C7A   180.00   0.0  0
 T87  CONST_31  C16   C12  C11  C10   180.00   0.0  0
 T87  CONST_32  C4    C3   C2   C1    180.00   0.0  0
 T87  CONST_33  C6    C7   C2   C1    180.00   0.0  0
 T87  CONST_34  N     C5   C4   C3    180.00   0.0  0
 T87  CONST_35  N     C5   C6   C7    180.00   0.0  0
 T87  CONST_36  C7A   N3   C8   C     180.00   0.0  0
 T87  CONST_37  C3A   N9   C8   C     180.00   0.0  0
 T87  CONST_38  C14   N9   C8   N3    180.00   0.0  0
 T87  CONST_39  C14   N9   C3A  C7A   180.00   0.0  0
 T87  CONST_40  C14   N9   C3A  C10     0.00   0.0  0
 T87  CONST_41  C22   N5   C18  C17   180.00   0.0  0
 T87  CONST_42  C20   C19  C18  C17   180.00   0.0  0
 T87  CONST_43  HC4   C4   C3   C2    180.00   0.0  0
 T87  CONST_44  HC6   C6   C7   C2    180.00   0.0  0
 T87  CONST_45  HC7   C7   C2   C3    180.00   0.0  0
 T87  CONST_46  HC3   C3   C4   C5    180.00   0.0  0
 T87  CONST_47  H13C  C13  C7A  N3      0.00   0.0  0
 T87  CONST_48  H10C  C10  C3A  N9      0.00   0.0  0
 T87  CONST_49  H11C  C11  C10  C3A   180.00   0.0  0
 T87  CONST_50  H19C  C19  C18  N5    180.00   0.0  0
 T87  CONST_51  H21C  C21  C22  N5    180.00   0.0  0
 T87  CONST_52  H22   C22  N5   C18   180.00   0.0  0
 T87  CONST_53  H20C  C20  C19  C18   180.00   0.0  0
 T87  CONST_54  C     N    C5   C4      0.00   0.0  0
 T87  CONST_55  C     N    C5   C6    180.00   0.0  0
 T87  CONST_56  HN    N    C5   C4    180.00   0.0  0
 T87  CONST_57  HN1   N1   C1   C2    180.00   0.0  0
 T87  CONST_59  HN22  N2   C1   C2    180.00   0.0  0
 T87  Var_01    C9    C16  C12  C11  -154.83  30.0  2
 T87  Var_02    C15   C9   C16  C12  -107.31  30.0  1
 T87  Var_03    C18   C17  C16  C12    99.57  30.0  3
 T87  Var_04    N5    C18  C17  C16   153.73  30.0  2
 T87  Var_05    C3    C2   C1   N1    -21.84  30.0  2
 T87  Var_06    C8    C    N    C5    -60.50  30.0  3
 T87  Var_07    N3    C8   C    N     123.35  30.0  2
 T87  Var_08    H141  C14  N9   C8   -153.96  30.0  2
 T87  Var_09    C24   C23  OH   N4   -147.10  30.0  3
 T87  Var_10    O2    C24  C23  OH   -157.81  30.0  3
 T87  Var_11    C25   C26  O3   C24  -177.01  30.0  3
 T87  Var_12    H251  C25  C26  O3   -177.81  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
 T87  chir_01  C16  C9  C15  C17  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
 T87  plan-1  C1    0.020
 T87  plan-1  C2    0.020
 T87  plan-1  C3    0.020
 T87  plan-1  C4    0.020
 T87  plan-1  C5    0.020
 T87  plan-1  C6    0.020
 T87  plan-1  C7    0.020
 T87  plan-1  N     0.020
 T87  plan-1  HC3   0.020
 T87  plan-1  HC4   0.020
 T87  plan-1  HC6   0.020
 T87  plan-1  HC7   0.020
 T87  plan-2  C17   0.020
 T87  plan-2  N5    0.020
 T87  plan-2  C18   0.020
 T87  plan-2  C19   0.020
 T87  plan-2  C20   0.020
 T87  plan-2  C21   0.020
 T87  plan-2  C22   0.020
 T87  plan-2  H19C  0.020
 T87  plan-2  H20C  0.020
 T87  plan-2  H21C  0.020
 T87  plan-2  H22   0.020
 T87  plan-3  C     0.020
 T87  plan-3  N3    0.020
 T87  plan-3  C8    0.020
 T87  plan-3  N9    0.020
 T87  plan-3  C3A   0.020
 T87  plan-3  C7A   0.020
 T87  plan-3  C10   0.020
 T87  plan-3  C11   0.020
 T87  plan-3  C12   0.020
 T87  plan-3  C13   0.020
 T87  plan-3  C14   0.020
 T87  plan-3  C16   0.020
 T87  plan-3  H10C  0.020
 T87  plan-3  H11C  0.020
 T87  plan-3  H13C  0.020
 T87  plan-4  C5    0.020
 T87  plan-4  N     0.020
 T87  plan-4  C     0.020
 T87  plan-4  HN    0.020
 T87  plan-5  N1    0.020
 T87  plan-5  N2    0.020
 T87  plan-5  C1    0.020
 T87  plan-5  C2    0.020
 T87  plan-5  HN1   0.020
 T87  plan-5  HN21  0.020
 T87  plan-5  HN22  0.020
 T87  plan-6  C16   0.020
 T87  plan-6  C17   0.020
 T87  plan-6  N4    0.020
 T87  plan-6  C18   0.020
 T87  plan-6  OH    0.020
 T87  plan-7  C23   0.020
 T87  plan-7  C24   0.020
 T87  plan-7  O2    0.020
 T87  plan-7  O3    0.020

