# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 16:50:53 2020
#   Inital geometry file: a 184 line input string
#   Ligand name: methyl (3Z)-3-{[(4-{methyl[(4-methylpiperazin-1-yl)acetyl]amino}phenyl)amino](phenyl)methylidene}-2-oxo-2,3-dihydro-1H-indole-6-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)c1ccc\2c(NC(=O)C\2=C(Nc3ccc(cc3)N(C)C(=O)CN4CCN(C)CC4)/c5ccccc5)c1
#
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
 XIN  XIN  'methyl (3Z)-3-{[(4-{methyl[(4-methylpiperazin-1-yl)acetyl]amino}phenyl)amino](phenyl)methylidene}-2-oxo-2,3-dihydro-1H-indole-6-carboxylate'  ligand  73  40  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_XIN
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
 XIN  C1    C  CR5   0  -0.227   -3.4425   1.2125  -0.0563
 XIN  C2    C  CR56  0   0.055   -4.6276   0.3917  -0.1831
 XIN  C3    C  C     0   0.383   -2.1351   0.8613   0.2152
 XIN  C4    C  CR5   0   0.544   -3.8559   2.5944  -0.2991
 XIN  C5    C  CR56  0   0.393   -5.6964   1.2741  -0.4472
 XIN  C6    C  CR16  0  -0.378   -4.8984  -0.9729  -0.1484
 XIN  C7    C  CR6   0  -0.061   -1.7839  -0.5334   0.5582
 XIN  C11   C  CR16  0  -0.323   -6.9893   0.8446  -0.6358
 XIN  C12   C  CR16  0  -0.270   -6.1970  -1.4225  -0.3408
 XIN  C15   C  CR6   0   0.325    0.2046   1.6297   0.4659
 XIN  C16   C  CR6   0  -0.115   -7.2442  -0.5287  -0.5756
 XIN  C17   C  CR16  0  -0.240   -1.9091  -2.3932   2.0774
 XIN  C18   C  CR16  0  -0.240   -0.6888  -2.6022   0.0144
 XIN  C19   C  CR16  0  -0.323    1.1326   2.2621  -0.3582
 XIN  C21   C  C     0   0.594   -8.6390  -0.9769  -0.7795
 XIN  C23   C  CR16  0  -0.264    2.4855   2.1961  -0.0765
 XIN  C24   C  CR16  0  -0.280    2.0083   0.8563   1.8521
 XIN  O25   O  O2    0  -0.459   -8.7751  -2.2929  -0.7050
 XIN  O26   O  O     0  -0.456   -9.5648  -0.2277  -0.9920
 XIN  C27   C  CR6   0   0.313    2.9368   1.4769   1.0247
 XIN  C30   C  C     0   0.531    5.1683   0.8201   0.4430
 XIN  C31   C  CH3   0  -0.560    4.7305   1.7913   2.6761
 XIN  C32   C  CH2   0  -0.419    6.6161   0.6978   0.8975
 XIN  C35   C  CH2   0  -0.289    8.8334   0.2321   0.1303
 XIN  C36   C  CH2   0  -0.294    7.1870  -1.4801   0.0655
 XIN  C37   C  CH2   0  -0.285    9.6409  -0.5073  -0.9192
 XIN  C38   C  CH2   0  -0.284    7.9996  -2.2232  -0.9770
 XIN  C40   C  CH3   0  -0.518   10.2076  -2.6640  -1.7900
 XIN  O33   O  O     0  -0.470    4.7964   0.4346  -0.6499
 XIN  N34   N  NT    0  -0.415    7.4186  -0.0498  -0.0321
 XIN  N39   N  NT    0  -0.411    9.4117  -1.9351  -0.8307
 XIN  N29   N  NT    0  -0.562    4.3174   1.4017   1.3346
 XIN  C20   C  CR16  0  -0.268    0.6505   0.9458   1.5918
 XIN  N8    N  NH1   0  -0.745   -1.1561   1.7708   0.1427
 XIN  C14   C  CR16  0  -0.245   -1.0037  -1.2906  -0.3088
 XIN  C22   C  CR16  0  -0.251   -1.1369  -3.1530   1.2079
 XIN  C13   C  CR16  0  -0.257   -2.2386  -1.0867   1.7509
 XIN  C28   C  CH3   0  -0.423  -10.0832  -2.8325  -0.8848
 XIN  N9    N  NR15  0  -0.771   -5.2076   2.5649  -0.4931
 XIN  O10   O  O     0  -0.501   -3.1596   3.6089  -0.3335
 XIN  H6    H  HCR6  0   0.254   -4.1142  -1.6966   0.0170
 XIN  H11   H  HCR6  0   0.267   -7.7861   1.5503  -0.8307
 XIN  H12   H  HCR6  0   0.257   -6.3814  -2.4870  -0.3091
 XIN  H17   H  HCR6  0   0.265   -2.2580  -2.8180   3.0092
 XIN  H18   H  HCR6  0   0.265   -0.0890  -3.1928  -0.6653
 XIN  H19   H  HCR6  0   0.276    0.7935   2.8108  -1.2282
 XIN  H23   H  HCR6  0   0.268    3.1866   2.7137  -0.7165
 XIN  H24   H  HCR6  0   0.273    2.3404   0.3064   2.7236
 XIN  H31   H  HCH3  0   0.252    4.8278   0.9377   3.3494
 XIN  H31A  H  HCH3  0   0.269    5.6780   2.3262   2.6533
 XIN  H31B  H  HCH3  0   0.270    3.9899   2.4714   3.0881
 XIN  H32   H  HCH2  0   0.286    7.0196   1.7131   0.9795
 XIN  H32A  H  HCH2  0   0.242    6.6568   0.2792   1.9168
 XIN  H35   H  HCH2  0   0.193    9.1980  -0.0517   1.1326
 XIN  H35A  H  HCH2  0   0.240    9.0006   1.3057   0.0168
 XIN  H36   H  HCH2  0   0.243    6.1310  -1.6952  -0.0962
 XIN  H36A  H  HCH2  0   0.192    7.4504  -1.8581   1.0690
 XIN  H37   H  HCH2  0   0.188    9.3788  -0.1140  -1.9178
 XIN  H37A  H  HCH2  0   0.236   10.7029  -0.3037  -0.7616
 XIN  H38   H  HCH2  0   0.235    7.8382  -3.2971  -0.8550
 XIN  H38A  H  HCH2  0   0.188    7.6306  -1.9518  -1.9823
 XIN  H40   H  HCH3  0   0.232   11.2676  -2.4614  -1.6289
 XIN  H40A  H  HCH3  0   0.232   10.0508  -3.7371  -1.6689
 XIN  H40B  H  HCH3  0   0.191    9.9714  -2.4059  -2.8344
 XIN  H20   H  HCR6  0   0.284   -0.0471   0.4814   2.2736
 XIN  HN8   H  HNH1  0   0.426   -1.4484   2.6887  -0.1857
 XIN  H14   H  HCR6  0   0.266   -0.6496  -0.8617  -1.2377
 XIN  H22   H  HCR6  0   0.265   -0.8837  -4.1745   1.4597
 XIN  H13   H  HCR6  0   0.271   -2.8434  -0.4924   2.4243
 XIN  H28   H  HCH3  0   0.252   -9.9796  -3.9079  -0.7749
 XIN  H28A  H  HCH3  0   0.239  -10.7766  -2.4574  -0.1323
 XIN  H28B  H  HCH3  0   0.239  -10.4747  -2.6071  -1.8766
 XIN  HN9   H  HNR5  0   0.410   -5.7599   3.3825  -0.7005

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
 XIN  C1   C2    single    1.447  0.020  1.447
 XIN  C1   C3    double    1.381  0.020  1.381
 XIN  C1   C4    single    1.463  0.020  1.463
 XIN  C2   C5    aromatic  1.411  0.020  1.411
 XIN  C2   C6    aromatic  1.392  0.020  1.392
 XIN  C3   C7    single    1.479  0.020  1.479
 XIN  C3   N8    single    1.338  0.020  1.338
 XIN  C4   N9    single    1.366  0.020  1.366
 XIN  C4   O10   double    1.231  0.020  1.231
 XIN  C5   C11   aromatic  1.375  0.020  1.375
 XIN  C5   N9    single    1.381  0.020  1.381
 XIN  C6   C12   aromatic  1.388  0.020  1.388
 XIN  C7   C14   aromatic  1.391  0.020  1.391
 XIN  C7   C13   aromatic  1.391  0.020  1.391
 XIN  C11  C16   aromatic  1.398  0.020  1.398
 XIN  C12  C16   aromatic  1.397  0.020  1.397
 XIN  C15  C19   aromatic  1.393  0.020  1.393
 XIN  C15  C20   aromatic  1.391  0.020  1.391
 XIN  C15  N8    single    1.406  0.020  1.406
 XIN  C16  C21   single    1.479  0.020  1.479
 XIN  C17  C22   aromatic  1.389  0.020  1.389
 XIN  C17  C13   aromatic  1.386  0.020  1.386
 XIN  C18  C14   aromatic  1.387  0.020  1.387
 XIN  C18  C22   aromatic  1.389  0.020  1.389
 XIN  C19  C23   aromatic  1.384  0.020  1.384
 XIN  C21  O25   single    1.325  0.020  1.325
 XIN  C21  O26   double    1.210  0.020  1.210
 XIN  C23  C27   aromatic  1.391  0.020  1.391
 XIN  C24  C27   aromatic  1.390  0.020  1.390
 XIN  C24  C20   aromatic  1.385  0.020  1.385
 XIN  O25  C28   single    1.426  0.020  1.426
 XIN  C27  N29   single    1.417  0.020  1.417
 XIN  C30  C32   single    1.522  0.020  1.522
 XIN  C30  O33   double    1.217  0.020  1.217
 XIN  C30  N29   single    1.363  0.020  1.363
 XIN  C31  N29   single    1.457  0.020  1.457
 XIN  C32  N34   single    1.438  0.020  1.438
 XIN  C35  C37   single    1.517  0.020  1.517
 XIN  C35  N34   single    1.452  0.020  1.452
 XIN  C36  C38   single    1.516  0.020  1.516
 XIN  C36  N34   single    1.452  0.020  1.452
 XIN  C37  N39   single    1.449  0.020  1.449
 XIN  C38  N39   single    1.449  0.020  1.449
 XIN  C40  N39   single    1.444  0.020  1.444
 XIN  C6   H6    single    0.930  0.020  1.080
 XIN  C11  H11   single    0.930  0.020  1.080
 XIN  C12  H12   single    0.930  0.020  1.080
 XIN  C17  H17   single    0.930  0.020  1.080
 XIN  C18  H18   single    0.930  0.020  1.080
 XIN  C19  H19   single    0.930  0.020  1.080
 XIN  C23  H23   single    0.930  0.020  1.080
 XIN  C24  H24   single    0.930  0.020  1.080
 XIN  C31  H31   single    0.970  0.020  1.090
 XIN  C31  H31A  single    0.970  0.020  1.090
 XIN  C31  H31B  single    0.970  0.020  1.090
 XIN  C32  H32   single    0.970  0.020  1.090
 XIN  C32  H32A  single    0.970  0.020  1.090
 XIN  C35  H35   single    0.970  0.020  1.090
 XIN  C35  H35A  single    0.970  0.020  1.090
 XIN  C36  H36   single    0.970  0.020  1.090
 XIN  C36  H36A  single    0.970  0.020  1.090
 XIN  C37  H37   single    0.970  0.020  1.090
 XIN  C37  H37A  single    0.970  0.020  1.090
 XIN  C38  H38   single    0.970  0.020  1.090
 XIN  C38  H38A  single    0.970  0.020  1.090
 XIN  C40  H40   single    0.970  0.020  1.090
 XIN  C40  H40A  single    0.970  0.020  1.090
 XIN  C40  H40B  single    0.970  0.020  1.090
 XIN  C20  H20   single    0.930  0.020  1.080
 XIN  N8   HN8   single    0.860  0.020  1.020
 XIN  C14  H14   single    0.930  0.020  1.080
 XIN  C22  H22   single    0.930  0.020  1.080
 XIN  C13  H13   single    0.930  0.020  1.080
 XIN  C28  H28   single    0.970  0.020  1.090
 XIN  C28  H28A  single    0.970  0.020  1.090
 XIN  C28  H28B  single    0.970  0.020  1.090
 XIN  N9   HN9   single    0.860  0.020  1.020

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
 XIN  C4    C1   C3    122.72  3.000
 XIN  C4    C1   C2    106.85  3.000
 XIN  C3    C1   C2    130.42  3.000
 XIN  C6    C2   C5    118.07  3.000
 XIN  C6    C2   C1    135.50  3.000
 XIN  C5    C2   C1    106.38  3.000
 XIN  N8    C3   C7    118.68  3.000
 XIN  N8    C3   C1    120.61  3.000
 XIN  C7    C3   C1    120.69  3.000
 XIN  O10   C4   N9    125.00  3.000
 XIN  O10   C4   C1    128.56  3.000
 XIN  N9    C4   C1    106.43  3.000
 XIN  N9    C5   C11   128.32  3.000
 XIN  N9    C5   C2    108.82  3.000
 XIN  C11   C5   C2    122.85  3.000
 XIN  H6    C6   C12   118.93  3.000
 XIN  H6    C6   C2    121.31  3.000
 XIN  C12   C6   C2    119.76  3.000
 XIN  C13   C7   C14   120.09  3.000
 XIN  C13   C7   C3    119.76  3.000
 XIN  C14   C7   C3    120.15  3.000
 XIN  H11   C11  C16   120.95  3.000
 XIN  H11   C11  C5    120.88  3.000
 XIN  C16   C11  C5    118.18  3.000
 XIN  H12   C12  C16   120.49  3.000
 XIN  H12   C12  C6    118.34  3.000
 XIN  C16   C12  C6    121.17  3.000
 XIN  N8    C15  C20   123.08  3.000
 XIN  N8    C15  C19   117.60  3.000
 XIN  C20   C15  C19   119.25  3.000
 XIN  C21   C16  C12   122.43  3.000
 XIN  C21   C16  C11   117.62  3.000
 XIN  C12   C16  C11   119.95  3.000
 XIN  H17   C17  C13   119.75  3.000
 XIN  H17   C17  C22   120.24  3.000
 XIN  C13   C17  C22   120.01  3.000
 XIN  H18   C18  C22   120.15  3.000
 XIN  H18   C18  C14   119.71  3.000
 XIN  C22   C18  C14   120.14  3.000
 XIN  H19   C19  C23   119.60  3.000
 XIN  H19   C19  C15   119.78  3.000
 XIN  C23   C19  C15   120.62  3.000
 XIN  O26   C21  O25   123.11  3.000
 XIN  O26   C21  C16   123.93  3.000
 XIN  O25   C21  C16   112.96  3.000
 XIN  H23   C23  C27   120.40  3.000
 XIN  H23   C23  C19   119.38  3.000
 XIN  C27   C23  C19   120.22  3.000
 XIN  H24   C24  C20   118.99  3.000
 XIN  H24   C24  C27   120.07  3.000
 XIN  C20   C24  C27   120.93  3.000
 XIN  C28   O25  C21   117.57  3.000
 XIN  N29   C27  C24   119.80  3.000
 XIN  N29   C27  C23   121.12  3.000
 XIN  C24   C27  C23   119.05  3.000
 XIN  N29   C30  O33   122.13  3.000
 XIN  N29   C30  C32   115.64  3.000
 XIN  O33   C30  C32   122.23  3.000
 XIN  H31B  C31  H31A  107.08  3.000
 XIN  H31B  C31  H31   108.44  3.000
 XIN  H31A  C31  H31   108.64  3.000
 XIN  H31B  C31  N29   108.86  3.000
 XIN  H31A  C31  N29   111.04  3.000
 XIN  H31   C31  N29   112.59  3.000
 XIN  H32A  C32  H32   105.60  3.000
 XIN  H32A  C32  N34   112.31  3.000
 XIN  H32   C32  N34   108.95  3.000
 XIN  H32A  C32  C30   109.98  3.000
 XIN  H32   C32  C30   107.34  3.000
 XIN  N34   C32  C30   112.31  3.000
 XIN  H35A  C35  H35   107.25  3.000
 XIN  H35A  C35  N34   109.17  3.000
 XIN  H35   C35  N34   111.94  3.000
 XIN  H35A  C35  C37   109.01  3.000
 XIN  H35   C35  C37   109.09  3.000
 XIN  N34   C35  C37   110.29  3.000
 XIN  H36A  C36  H36   107.36  3.000
 XIN  H36A  C36  N34   111.11  3.000
 XIN  H36   C36  N34   109.81  3.000
 XIN  H36A  C36  C38   109.22  3.000
 XIN  H36   C36  C38   108.70  3.000
 XIN  N34   C36  C38   110.55  3.000
 XIN  H37A  C37  H37   107.13  3.000
 XIN  H37A  C37  N39   109.18  3.000
 XIN  H37   C37  N39   111.63  3.000
 XIN  H37A  C37  C35   109.07  3.000
 XIN  H37   C37  C35   109.00  3.000
 XIN  N39   C37  C35   110.73  3.000
 XIN  H38A  C38  H38   107.08  3.000
 XIN  H38A  C38  N39   111.63  3.000
 XIN  H38   C38  N39   109.16  3.000
 XIN  H38A  C38  C36   109.04  3.000
 XIN  H38   C38  C36   109.01  3.000
 XIN  N39   C38  C36   110.82  3.000
 XIN  H40B  C40  H40A  107.75  3.000
 XIN  H40B  C40  H40   107.75  3.000
 XIN  H40A  C40  H40   107.81  3.000
 XIN  H40B  C40  N39   113.17  3.000
 XIN  H40A  C40  N39   110.08  3.000
 XIN  H40   C40  N39   110.10  3.000
 XIN  C36   N34  C35   109.83  3.000
 XIN  C36   N34  C32   112.31  3.000
 XIN  C35   N34  C32   111.76  3.000
 XIN  C40   N39  C38   111.70  3.000
 XIN  C40   N39  C37   111.69  3.000
 XIN  C38   N39  C37   110.12  3.000
 XIN  C31   N29  C30   122.65  3.000
 XIN  C31   N29  C27   117.62  3.000
 XIN  C30   N29  C27   119.20  3.000
 XIN  H20   C20  C24   119.11  3.000
 XIN  H20   C20  C15   121.02  3.000
 XIN  C24   C20  C15   119.87  3.000
 XIN  HN8   N8   C15   116.28  3.000
 XIN  HN8   N8   C3    114.85  3.000
 XIN  C15   N8   C3    128.87  3.000
 XIN  H14   C14  C18   120.02  3.000
 XIN  H14   C14  C7    120.18  3.000
 XIN  C18   C14  C7    119.80  3.000
 XIN  H22   C22  C18   119.93  3.000
 XIN  H22   C22  C17   120.05  3.000
 XIN  C18   C22  C17   120.02  3.000
 XIN  H13   C13  C17   120.23  3.000
 XIN  H13   C13  C7    119.83  3.000
 XIN  C17   C13  C7    119.94  3.000
 XIN  H28B  C28  H28A  109.18  3.000
 XIN  H28B  C28  H28   109.34  3.000
 XIN  H28A  C28  H28   109.37  3.000
 XIN  H28B  C28  O25   111.46  3.000
 XIN  H28A  C28  O25   111.49  3.000
 XIN  H28   C28  O25   105.92  3.000
 XIN  HN9   N9   C5    124.81  3.000
 XIN  HN9   N9   C4    123.63  3.000
 XIN  C5    N9   C4    111.45  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
 XIN  CONST_01  C16  C11  C5   C2      0.00   0.0  0
 XIN  CONST_02  C16  C12  C6   C2      0.00   0.0  0
 XIN  CONST_03  C12  C6   C2   C5      0.00   0.0  0
 XIN  CONST_04  C12  C16  C11  C5      0.00   0.0  0
 XIN  CONST_05  C11  C5   C2   C6      0.00   0.0  0
 XIN  CONST_06  C11  C16  C12  C6      0.00   0.0  0
 XIN  CONST_07  C22  C18  C14  C7      0.00   0.0  0
 XIN  CONST_08  C22  C17  C13  C7      0.00   0.0  0
 XIN  CONST_09  C27  C23  C19  C15     0.00   0.0  0
 XIN  CONST_10  C27  C24  C20  C15     0.00   0.0  0
 XIN  CONST_11  C14  C18  C22  C17     0.00   0.0  0
 XIN  CONST_12  C14  C7   C13  C17     0.00   0.0  0
 XIN  CONST_13  C13  C7   C14  C18     0.00   0.0  0
 XIN  CONST_14  C13  C17  C22  C18     0.00   0.0  0
 XIN  CONST_15  C24  C20  C15  C19     0.00   0.0  0
 XIN  CONST_16  C24  C27  C23  C19     0.00   0.0  0
 XIN  CONST_17  C20  C15  C19  C23     0.00   0.0  0
 XIN  CONST_18  C20  C24  C27  C23     0.00   0.0  0
 XIN  CONST_19  C5   N9   C4   C1      0.00   0.0  0
 XIN  CONST_20  C18  C14  C7   C3    180.00   0.0  0
 XIN  CONST_21  C17  C13  C7   C3    180.00   0.0  0
 XIN  CONST_22  C21  C16  C11  C5    180.00   0.0  0
 XIN  CONST_23  C21  C16  C12  C6    180.00   0.0  0
 XIN  CONST_24  N29  C27  C23  C19   180.00   0.0  0
 XIN  CONST_25  N8   C15  C19  C23   180.00   0.0  0
 XIN  CONST_26  N8   C15  C20  C24   180.00   0.0  0
 XIN  CONST_27  C20  C24  C27  N29   180.00   0.0  0
 XIN  CONST_28  O10  C4   N9   C5    180.00   0.0  0
 XIN  CONST_29  H6   C6   C2   C1      0.00   0.0  0
 XIN  CONST_30  H11  C11  C5   C2    180.00   0.0  0
 XIN  CONST_31  H12  C12  C6   C2    180.00   0.0  0
 XIN  CONST_32  H18  C18  C14  C7    180.00   0.0  0
 XIN  CONST_33  H17  C17  C13  C7    180.00   0.0  0
 XIN  CONST_34  H23  C23  C19  C15   180.00   0.0  0
 XIN  CONST_35  H24  C24  C20  C15   180.00   0.0  0
 XIN  CONST_36  H20  C20  C15  C19   180.00   0.0  0
 XIN  CONST_37  H19  C19  C23  C27   180.00   0.0  0
 XIN  CONST_38  H13  C13  C7   C14   180.00   0.0  0
 XIN  CONST_39  H22  C22  C18  C14   180.00   0.0  0
 XIN  CONST_40  H14  C14  C18  C22   180.00   0.0  0
 XIN  CONST_41  HN9  N9   C4   C1    180.00   0.0  0
 XIN  CONST_42  C15  N8   C3   C1    180.00   0.0  0
 XIN  CONST_45  C15  N8   C3   C7      0.00   0.0  0
 XIN  CONST_51  C32  C30  N29  C27   180.00   0.0  0
 XIN  CONST_52  O33  C30  N29  C27     0.00   0.0  0
 XIN  CONST_53  C32  C30  N29  C31     0.00   0.0  0
 XIN  CONST_54  O33  C30  N29  C31   180.00   0.0  0
 XIN  Var_01    C38  N39  C37  C35    57.34  30.0  1
 XIN  Var_02    C38  C36  N34  C35   -57.81  30.0  1
 XIN  Var_03    C37  N39  C38  C36   -56.96  30.0  1
 XIN  Var_04    C37  C35  N34  C36    58.09  30.0  1
 XIN  Var_05    N39  C37  C35  N34   -58.26  30.0  1
 XIN  Var_06    N39  C38  C36  N34    57.57  30.0  1
 XIN  Var_07    C14  C7   C3   C1    113.02  30.0  2
 XIN  Var_08    C7   C3   C1   C2     -5.92  30.0  2
 XIN  Var_09    O25  C21  C16  C11   179.93  30.0  2
 XIN  Var_10    C35  N34  C32  C30   159.32  30.0  3
 XIN  Var_11    H40  C40  N39  C37    58.60  30.0  3
 XIN  Var_12    N34  C32  C30  O33    -6.82  30.0  3
 XIN  Var_13    H31  C31  N29  C27    95.98  30.0  3
 XIN  Var_14    H28  C28  O25  C21  -179.31  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
 XIN  plan-1  C3   0.020
 XIN  plan-1  C7   0.020
 XIN  plan-1  C17  0.020
 XIN  plan-1  C18  0.020
 XIN  plan-1  C14  0.020
 XIN  plan-1  C22  0.020
 XIN  plan-1  C13  0.020
 XIN  plan-1  H17  0.020
 XIN  plan-1  H18  0.020
 XIN  plan-1  H14  0.020
 XIN  plan-1  H22  0.020
 XIN  plan-1  H13  0.020
 XIN  plan-2  C16  0.020
 XIN  plan-2  C21  0.020
 XIN  plan-2  O25  0.020
 XIN  plan-2  O26  0.020
 XIN  plan-3  C15  0.020
 XIN  plan-3  C19  0.020
 XIN  plan-3  C23  0.020
 XIN  plan-3  C24  0.020
 XIN  plan-3  C27  0.020
 XIN  plan-3  N29  0.020
 XIN  plan-3  C20  0.020
 XIN  plan-3  N8   0.020
 XIN  plan-3  H19  0.020
 XIN  plan-3  H23  0.020
 XIN  plan-3  H24  0.020
 XIN  plan-3  H20  0.020
 XIN  plan-4  C1   0.020
 XIN  plan-4  C2   0.020
 XIN  plan-4  C3   0.020
 XIN  plan-4  C4   0.020
 XIN  plan-4  C5   0.020
 XIN  plan-4  C6   0.020
 XIN  plan-4  C11  0.020
 XIN  plan-4  C12  0.020
 XIN  plan-4  C16  0.020
 XIN  plan-4  C21  0.020
 XIN  plan-4  N9   0.020
 XIN  plan-4  O10  0.020
 XIN  plan-4  H6   0.020
 XIN  plan-4  H11  0.020
 XIN  plan-4  H12  0.020
 XIN  plan-4  HN9  0.020
 XIN  plan-5  C3   0.020
 XIN  plan-5  C15  0.020
 XIN  plan-5  N8   0.020
 XIN  plan-5  HN8  0.020
 XIN  plan-6  C27  0.020
 XIN  plan-6  C30  0.020
 XIN  plan-6  C31  0.020
 XIN  plan-6  C32  0.020
 XIN  plan-6  O33  0.020
 XIN  plan-6  N29  0.020

