# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 17:04:06 2020
#   Inital geometry file: a 163 line input string
#   Ligand name: 4-fluoro-2-(4-fluorophenyl)-N-methyl-5-(2-methyl-5-{[1-(pyrimidin-2-yl)cyclopropyl]carbamoyl}phenyl)-1-benzofuran-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)c1c(oc2ccc(c(F)c12)c3cc(ccc3C)C(=O)NC4(CC4)c5ncccn5)c6ccc(F)cc6
#
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
 8XJ  8XJ  4-fluoro-2-(4-fluorophenyl)-N-methyl-5-(2-methyl-5-{[1-(pyrimidin-2-yl)cyclopropyl]carbamoyl}phenyl)-1-benzofuran-3-carboxamide  ligand  64  40  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_8XJ
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
 8XJ  C18  C  CR16  0  -0.281   2.5673  -2.8182  -1.9322
 8XJ  C17  C  CR16  0  -0.288   3.6320  -2.3800  -1.1617
 8XJ  C16  C  CR6   0  -0.041   3.4846  -1.2717  -0.3337
 8XJ  C15  C  CR16  0  -0.302   2.2498  -0.6322  -0.2863
 8XJ  C19  C  CR6   0   0.079   1.3332  -2.1748  -1.9047
 8XJ  C20  C  CH3   0  -0.519  -5.8595  -3.3617   1.0247
 8XJ  C21  C  CR6   0   0.069   1.1824  -1.0658  -1.0607
 8XJ  C23  C  CR16  0  -0.268  -6.5297   1.8826  -0.8427
 8XJ  C24  C  CR16  0  -0.399  -7.8531   2.2281  -0.6262
 8XJ  C11  C  CT    0   0.081   6.9610  -0.5176   0.8313
 8XJ  C34  C  CR6   0  -0.216  -0.0951  -0.3149  -1.0039
 8XJ  C27  C  CR16  0  -0.280  -6.4927   0.6835   1.2433
 8XJ  C33  C  CR16  0  -0.280  -0.1902   0.9673  -1.5707
 8XJ  C2   C  CH3   0  -0.749   0.2095  -2.6663  -2.7669
 8XJ  N3   N  N     0  -0.411   6.4836   1.5848  -0.2429
 8XJ  C4   C  CR16  0  -0.027   6.7324   2.8783  -0.4054
 8XJ  C5   C  CR16  0  -0.355   7.7119   3.5406   0.3121
 8XJ  C6   C  CR16  0  -0.020   8.4268   2.7706   1.2147
 8XJ  N7   N  N     0  -0.429   8.1857   1.4797   1.3871
 8XJ  C8   C  CH2   0  -0.452   7.3138  -1.1597   2.1450
 8XJ  C9   C  CH2   0  -0.480   8.1564  -1.4314   0.9522
 8XJ  C10  C  CR6   0   0.414   7.2197   0.9392   0.6519
 8XJ  C14  C  C     0   0.545   4.5809  -0.7545   0.5358
 8XJ  C25  C  CR6   0   0.532  -8.4754   1.7834   0.5248
 8XJ  C26  C  CR16  0  -0.395  -7.8165   1.0184   1.4686
 8XJ  C28  C  CR6   0  -0.030  -5.8373   1.0978   0.0824
 8XJ  N29  N  NH1   0  -0.605  -5.2441  -2.2255   0.3803
 8XJ  O30  O  O     0  -0.473  -3.6153  -1.9631   1.9177
 8XJ  C32  C  CR16  0  -0.338  -1.3631   1.7005  -1.5576
 8XJ  C35  C  CR6   0   0.521  -1.2094  -0.8530  -0.3917
 8XJ  C36  C  CR56  0   0.365  -2.4471   1.1048  -0.9395
 8XJ  C37  C  CR56  0  -0.112  -2.4070  -0.1523  -0.3389
 8XJ  C38  C  CR5   0  -0.136  -3.7335  -0.3932   0.1545
 8XJ  C39  C  CR5   0   0.415  -4.4528   0.7173  -0.1616
 8XJ  O40  O  O     0  -0.458  -3.6870   1.6225  -0.8224
 8XJ  H57  H  HCR6  0   0.259   2.6979  -3.6813  -2.5733
 8XJ  H44  H  HCR6  0   0.260   4.5644  -2.9287  -1.2033
 8XJ  H43  H  HCR6  0   0.256   2.1180   0.2232   0.3643
 8XJ  H59  H  HCH3  0   0.244  -5.1700  -4.2025   1.1028
 8XJ  H45  H  HCH3  0   0.241  -6.2108  -3.1106   2.0261
 8XJ  H58  H  HCH3  0   0.255  -6.7132  -3.6710   0.4295
 8XJ  H42  H  HCR6  0   0.275  -6.0453   2.2192  -1.7493
 8XJ  H60  H  HCR6  0   0.289  -8.3921   2.8299  -1.3456
 8XJ  H41  H  HCR6  0   0.273  -5.9653   0.1183   1.9998
 8XJ  H64  H  HCR6  0   0.272   0.6875   1.3834  -2.0475
 8XJ  H46  H  HCH3  0   0.255  -0.5114  -3.2443  -2.1866
 8XJ  H48  H  HCH3  0   0.250  -0.3362  -1.8430  -3.2276
 8XJ  H47  H  HCH3  0   0.256   0.5801  -3.3132  -3.5605
 8XJ  H49  H  HCR6  0   0.276   6.1280   3.4023  -1.1374
 8XJ  H50  H  HCR6  0   0.283   7.9105   4.5930   0.1745
 8XJ  H51  H  HCR6  0   0.277   9.2167   3.2055   1.8169
 8XJ  H52  H  HCH2  0   0.265   7.7100  -0.5164   2.9184
 8XJ  H53  H  HCH2  0   0.270   6.6506  -1.9411   2.4914
 8XJ  H55  H  HCH2  0   0.272   8.0776  -2.3982   0.4713
 8XJ  H54  H  HCH2  0   0.267   9.1323  -0.9683   0.8927
 8XJ  H56  H  HNH1  0   0.403   5.9892  -1.3357  -0.8186
 8XJ  H61  H  HCR6  0   0.290  -8.3211   0.6994   2.3705
 8XJ  H62  H  HNH1  0   0.412  -5.6356  -1.8944  -0.4854
 8XJ  H63  H  HCR6  0   0.280  -1.4265   2.6789  -2.0130
 8XJ  F1   F  F     0  -0.290  -1.1419  -2.0730   0.1501
 8XJ  C31  C  C     0   0.397  -4.1858  -1.5962   0.9011
 8XJ  O12  O  O     0  -0.473   4.3452  -0.1259   1.5548
 8XJ  N13  N  NH1   0  -0.680   5.8394  -1.0370   0.1320
 8XJ  F22  F  F     0  -0.307  -9.7562   2.1102   0.7372

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
 8XJ  C8   C9   single    1.485  0.020  1.485
 8XJ  C8   C11  single    1.504  0.020  1.504
 8XJ  C32  C33  aromatic  1.383  0.020  1.383
 8XJ  C32  C36  aromatic  1.383  0.020  1.383
 8XJ  C9   C11  single    1.510  0.020  1.510
 8XJ  C33  C34  aromatic  1.405  0.020  1.405
 8XJ  O40  C36  aromatic  1.349  0.020  1.349
 8XJ  O40  C39  aromatic  1.357  0.020  1.357
 8XJ  C36  C37  aromatic  1.394  0.020  1.394
 8XJ  C11  N13  single    1.420  0.020  1.420
 8XJ  C11  C10  single    1.491  0.020  1.491
 8XJ  C24  C23  aromatic  1.385  0.020  1.385
 8XJ  C24  C25  aromatic  1.382  0.020  1.382
 8XJ  C23  C28  aromatic  1.397  0.020  1.397
 8XJ  N13  C14  single    1.352  0.020  1.352
 8XJ  O12  C14  double    1.220  0.020  1.220
 8XJ  C14  C16  single    1.492  0.020  1.492
 8XJ  C34  C21  single    1.483  0.020  1.483
 8XJ  C34  C35  aromatic  1.381  0.020  1.381
 8XJ  C15  C21  aromatic  1.388  0.020  1.388
 8XJ  C15  C16  aromatic  1.391  0.020  1.391
 8XJ  N3   C10  aromatic  1.326  0.020  1.326
 8XJ  N3   C4   aromatic  1.327  0.020  1.327
 8XJ  C21  C19  aromatic  1.402  0.020  1.402
 8XJ  C16  C17  aromatic  1.391  0.020  1.391
 8XJ  C39  C28  single    1.456  0.020  1.456
 8XJ  C39  C38  aromatic  1.360  0.020  1.360
 8XJ  F22  C25  single    1.339  0.020  1.339
 8XJ  C28  C27  aromatic  1.396  0.020  1.396
 8XJ  C25  C26  aromatic  1.382  0.020  1.382
 8XJ  C10  N7   aromatic  1.329  0.020  1.329
 8XJ  C37  C35  aromatic  1.389  0.020  1.389
 8XJ  C37  C38  aromatic  1.436  0.020  1.436
 8XJ  C35  F1   single    1.337  0.020  1.337
 8XJ  C19  C2   single    1.499  0.020  1.499
 8XJ  C19  C18  aromatic  1.392  0.020  1.392
 8XJ  C17  C18  aromatic  1.385  0.020  1.385
 8XJ  C4   C5   aromatic  1.383  0.020  1.383
 8XJ  C38  C31  single    1.486  0.020  1.486
 8XJ  C27  C26  aromatic  1.384  0.020  1.384
 8XJ  N7   C6   aromatic  1.324  0.020  1.324
 8XJ  C5   C6   aromatic  1.385  0.020  1.385
 8XJ  C31  N29  single    1.337  0.020  1.337
 8XJ  C31  O30  double    1.222  0.020  1.222
 8XJ  N29  C20  single    1.444  0.020  1.444
 8XJ  C18  H57  single    0.930  0.020  1.080
 8XJ  C17  H44  single    0.930  0.020  1.080
 8XJ  C15  H43  single    0.930  0.020  1.080
 8XJ  C20  H59  single    0.970  0.020  1.090
 8XJ  C20  H45  single    0.970  0.020  1.090
 8XJ  C20  H58  single    0.970  0.020  1.090
 8XJ  C23  H42  single    0.930  0.020  1.080
 8XJ  C24  H60  single    0.930  0.020  1.080
 8XJ  C27  H41  single    0.930  0.020  1.080
 8XJ  C33  H64  single    0.930  0.020  1.080
 8XJ  C2   H46  single    0.970  0.020  1.090
 8XJ  C2   H48  single    0.970  0.020  1.090
 8XJ  C2   H47  single    0.970  0.020  1.090
 8XJ  C4   H49  single    0.930  0.020  1.080
 8XJ  C5   H50  single    0.930  0.020  1.080
 8XJ  C6   H51  single    0.930  0.020  1.080
 8XJ  C8   H52  single    0.970  0.020  1.090
 8XJ  C8   H53  single    0.970  0.020  1.090
 8XJ  C9   H55  single    0.970  0.020  1.090
 8XJ  C9   H54  single    0.970  0.020  1.090
 8XJ  N13  H56  single    0.890  0.020  1.040
 8XJ  C26  H61  single    0.930  0.020  1.080
 8XJ  N29  H62  single    0.860  0.020  1.020
 8XJ  C32  H63  single    0.930  0.020  1.080

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
 8XJ  H57  C18  C19  119.14  3.000
 8XJ  H57  C18  C17  119.25  3.000
 8XJ  C19  C18  C17  121.61  3.000
 8XJ  H44  C17  C16  121.18  3.000
 8XJ  H44  C17  C18  118.70  3.000
 8XJ  C16  C17  C18  120.11  3.000
 8XJ  C14  C16  C15  118.23  3.000
 8XJ  C15  C16  C17  118.71  3.000
 8XJ  C14  C16  C17  123.04  3.000
 8XJ  H43  C15  C21  119.23  3.000
 8XJ  H43  C15  C16  119.45  3.000
 8XJ  C21  C15  C16  121.32  3.000
 8XJ  C2   C19  C21  121.67  3.000
 8XJ  C2   C19  C18  120.10  3.000
 8XJ  C21  C19  C18  118.23  3.000
 8XJ  H58  C20  H45  108.40  3.000
 8XJ  H58  C20  H59  108.47  3.000
 8XJ  H45  C20  H59  108.40  3.000
 8XJ  H58  C20  N29  108.34  3.000
 8XJ  H45  C20  N29  111.47  3.000
 8XJ  H59  C20  N29  111.67  3.000
 8XJ  C34  C21  C19  121.08  3.000
 8XJ  C19  C21  C15  120.02  3.000
 8XJ  C34  C21  C15  118.88  3.000
 8XJ  H42  C23  C28  120.53  3.000
 8XJ  H42  C23  C24  118.78  3.000
 8XJ  C28  C23  C24  120.69  3.000
 8XJ  H60  C24  C25  120.57  3.000
 8XJ  H60  C24  C23  120.73  3.000
 8XJ  C25  C24  C23  118.70  3.000
 8XJ  N13  C11  C10  115.80  3.000
 8XJ  C10  C11  C9   117.63  3.000
 8XJ  N13  C11  C9   116.33  3.000
 8XJ  C10  C11  C8   118.79  3.000
 8XJ  N13  C11  C8   117.34  3.000
 8XJ  C9   C11  C8    59.06  3.000
 8XJ  C35  C34  C33  118.68  3.000
 8XJ  C35  C34  C21  120.99  3.000
 8XJ  C33  C34  C21  120.32  3.000
 8XJ  H41  C27  C28  120.52  3.000
 8XJ  H41  C27  C26  118.62  3.000
 8XJ  C28  C27  C26  120.84  3.000
 8XJ  H64  C33  C32  119.22  3.000
 8XJ  H64  C33  C34  118.28  3.000
 8XJ  C32  C33  C34  122.50  3.000
 8XJ  H47  C2   H48  108.12  3.000
 8XJ  H47  C2   H46  107.32  3.000
 8XJ  H48  C2   H46  107.12  3.000
 8XJ  H47  C2   C19  111.03  3.000
 8XJ  H48  C2   C19  111.76  3.000
 8XJ  H46  C2   C19  111.29  3.000
 8XJ  C10  N3   C4   116.93  3.000
 8XJ  H49  C4   C5   120.90  3.000
 8XJ  H49  C4   N3   116.69  3.000
 8XJ  C5   C4   N3   122.41  3.000
 8XJ  H50  C5   C6   122.00  3.000
 8XJ  H50  C5   C4   122.07  3.000
 8XJ  C6   C5   C4   115.94  3.000
 8XJ  H51  C6   N7   116.82  3.000
 8XJ  H51  C6   C5   121.00  3.000
 8XJ  N7   C6   C5   122.19  3.000
 8XJ  C10  N7   C6   117.17  3.000
 8XJ  H53  C8   H52  115.17  3.000
 8XJ  H53  C8   C9   118.22  3.000
 8XJ  H52  C8   C9   118.38  3.000
 8XJ  H53  C8   C11  116.37  3.000
 8XJ  H52  C8   C11  117.18  3.000
 8XJ  C9   C8   C11   60.65  3.000
 8XJ  H54  C9   H55  115.06  3.000
 8XJ  H54  C9   C8   118.53  3.000
 8XJ  H55  C9   C8   118.60  3.000
 8XJ  H54  C9   C11  116.80  3.000
 8XJ  H55  C9   C11  116.57  3.000
 8XJ  C8   C9   C11   60.29  3.000
 8XJ  N7   C10  N3   125.36  3.000
 8XJ  N7   C10  C11  117.20  3.000
 8XJ  N3   C10  C11  117.43  3.000
 8XJ  N13  C14  O12  122.48  3.000
 8XJ  O12  C14  C16  121.56  3.000
 8XJ  N13  C14  C16  115.96  3.000
 8XJ  C26  C25  F22  118.88  3.000
 8XJ  C26  C25  C24  122.15  3.000
 8XJ  F22  C25  C24  118.97  3.000
 8XJ  H61  C26  C25  120.68  3.000
 8XJ  H61  C26  C27  120.71  3.000
 8XJ  C25  C26  C27  118.61  3.000
 8XJ  C39  C28  C27  120.54  3.000
 8XJ  C27  C28  C23  119.00  3.000
 8XJ  C39  C28  C23  120.47  3.000
 8XJ  H62  N29  C31  119.23  3.000
 8XJ  H62  N29  C20  118.50  3.000
 8XJ  C31  N29  C20  122.27  3.000
 8XJ  H63  C32  C36  122.15  3.000
 8XJ  H63  C32  C33  121.70  3.000
 8XJ  C36  C32  C33  116.14  3.000
 8XJ  C37  C35  F1   119.26  3.000
 8XJ  F1   C35  C34  119.65  3.000
 8XJ  C37  C35  C34  121.09  3.000
 8XJ  O40  C36  C37  109.58  3.000
 8XJ  C37  C36  C32  123.96  3.000
 8XJ  O40  C36  C32  126.45  3.000
 8XJ  C38  C37  C36  105.84  3.000
 8XJ  C38  C37  C35  136.49  3.000
 8XJ  C36  C37  C35  117.62  3.000
 8XJ  C39  C38  C37  105.77  3.000
 8XJ  C37  C38  C31  126.13  3.000
 8XJ  C39  C38  C31  128.07  3.000
 8XJ  O40  C39  C38  111.05  3.000
 8XJ  C38  C39  C28  132.61  3.000
 8XJ  O40  C39  C28  116.34  3.000
 8XJ  C39  O40  C36  107.76  3.000
 8XJ  C38  C31  O30  121.25  3.000
 8XJ  O30  C31  N29  123.52  3.000
 8XJ  C38  C31  N29  115.22  3.000
 8XJ  H56  N13  C14  118.83  3.000
 8XJ  H56  N13  C11  117.10  3.000
 8XJ  C14  N13  C11  120.79  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
 8XJ  CONST_01  C34  C21  C19  C18   180.00   0.0  0
 8XJ  CONST_02  C15  C21  C19  C18     0.00   0.0  0
 8XJ  CONST_03  C15  C16  C17  C18     0.00   0.0  0
 8XJ  CONST_04  C21  C15  C16  C17     0.00   0.0  0
 8XJ  CONST_05  C21  C19  C18  C17     0.00   0.0  0
 8XJ  CONST_06  C34  C21  C15  C16   180.00   0.0  0
 8XJ  CONST_07  C19  C21  C15  C16     0.00   0.0  0
 8XJ  CONST_08  C19  C18  C17  C16     0.00   0.0  0
 8XJ  CONST_13  C32  C33  C34  C21   180.00   0.0  0
 8XJ  CONST_14  C37  C35  C34  C21   180.00   0.0  0
 8XJ  CONST_15  C26  C25  C24  C23     0.00   0.0  0
 8XJ  CONST_18  C26  C27  C28  C23     0.00   0.0  0
 8XJ  CONST_19  C39  C28  C23  C24   180.00   0.0  0
 8XJ  CONST_20  C27  C28  C23  C24     0.00   0.0  0
 8XJ  CONST_21  C27  C26  C25  C24     0.00   0.0  0
 8XJ  CONST_22  C36  C32  C33  C34     0.00   0.0  0
 8XJ  CONST_23  C36  C37  C35  C34     0.00   0.0  0
 8XJ  CONST_24  C38  C37  C35  C34   180.00   0.0  0
 8XJ  CONST_27  O40  C36  C32  C33   180.00   0.0  0
 8XJ  CONST_28  C37  C36  C32  C33     0.00   0.0  0
 8XJ  CONST_29  C37  C35  C34  C33     0.00   0.0  0
 8XJ  CONST_30  C6   N7   C10  N3      0.00   0.0  0
 8XJ  CONST_31  C6   C5   C4   N3      0.00   0.0  0
 8XJ  CONST_32  N7   C10  N3   C4      0.00   0.0  0
 8XJ  CONST_33  N7   C6   C5   C4      0.00   0.0  0
 8XJ  CONST_34  C10  N3   C4   C5      0.00   0.0  0
 8XJ  CONST_35  C10  N7   C6   C5      0.00   0.0  0
 8XJ  CONST_36  C28  C23  C24  C25     0.00   0.0  0
 8XJ  CONST_37  C28  C27  C26  C25     0.00   0.0  0
 8XJ  CONST_38  C39  C28  C27  C26   180.00   0.0  0
 8XJ  CONST_39  C36  O40  C39  C28   180.00   0.0  0
 8XJ  CONST_40  C37  C38  C39  C28   180.00   0.0  0
 8XJ  CONST_41  C35  C34  C33  C32     0.00   0.0  0
 8XJ  CONST_42  C39  O40  C36  C32   180.00   0.0  0
 8XJ  CONST_43  C35  C37  C36  C32     0.00   0.0  0
 8XJ  CONST_44  C38  C37  C36  C32   180.00   0.0  0
 8XJ  CONST_45  O40  C36  C37  C35   180.00   0.0  0
 8XJ  CONST_46  C39  C38  C37  C35   180.00   0.0  0
 8XJ  CONST_47  C38  C39  O40  C36     0.00   0.0  0
 8XJ  CONST_48  C39  C38  C37  C36     0.00   0.0  0
 8XJ  CONST_49  C39  O40  C36  C37     0.00   0.0  0
 8XJ  CONST_50  O40  C39  C38  C37     0.00   0.0  0
 8XJ  CONST_51  O40  C36  C37  C38     0.00   0.0  0
 8XJ  CONST_52  C4   N3   C10  C11   180.00   0.0  0
 8XJ  CONST_53  C6   N7   C10  C11   180.00   0.0  0
 8XJ  CONST_54  C14  C16  C17  C18   180.00   0.0  0
 8XJ  CONST_55  C2   C19  C18  C17   180.00   0.0  0
 8XJ  CONST_56  C2   C19  C21  C15   180.00   0.0  0
 8XJ  CONST_57  F1   C35  C34  C21     0.00   0.0  0
 8XJ  CONST_58  C14  C16  C15  C21   180.00   0.0  0
 8XJ  CONST_59  F22  C25  C24  C23   180.00   0.0  0
 8XJ  CONST_60  C2   C19  C21  C34     0.00   0.0  0
 8XJ  CONST_61  F22  C25  C26  C27   180.00   0.0  0
 8XJ  CONST_62  F1   C35  C34  C33   180.00   0.0  0
 8XJ  CONST_63  C36  C37  C35  F1    180.00   0.0  0
 8XJ  CONST_64  C38  C37  C35  F1      0.00   0.0  0
 8XJ  CONST_65  C31  C38  C39  C28     0.00   0.0  0
 8XJ  CONST_66  O40  C39  C38  C31   180.00   0.0  0
 8XJ  CONST_67  C36  C37  C38  C31   180.00   0.0  0
 8XJ  CONST_68  C35  C37  C38  C31     0.00   0.0  0
 8XJ  CONST_69  H43  C15  C16  C17   180.00   0.0  0
 8XJ  CONST_70  H57  C18  C17  C16   180.00   0.0  0
 8XJ  CONST_71  H44  C17  C16  C15   180.00   0.0  0
 8XJ  CONST_72  H64  C33  C34  C21     0.00   0.0  0
 8XJ  CONST_73  H41  C27  C28  C23   180.00   0.0  0
 8XJ  CONST_74  H61  C26  C25  C24   180.00   0.0  0
 8XJ  CONST_75  H63  C32  C33  C34   180.00   0.0  0
 8XJ  CONST_76  H42  C23  C28  C27   180.00   0.0  0
 8XJ  CONST_77  H50  C5   C4   N3    180.00   0.0  0
 8XJ  CONST_78  H51  C6   C5   C4    180.00   0.0  0
 8XJ  CONST_79  H49  C4   C5   C6    180.00   0.0  0
 8XJ  CONST_80  H60  C24  C25  C26   180.00   0.0  0
 8XJ  CONST_81  C11  N13  C14  C16   180.00   0.0  0
 8XJ  CONST_82  C38  C31  N29  C20   180.00   0.0  0
 8XJ  CONST_83  O12  C14  N13  C11     0.00   0.0  0
 8XJ  CONST_85  H62  N29  C31  C38     0.00   0.0  0
 8XJ  CONST_86  O30  C31  N29  C20     0.00   0.0  0
 8XJ  Var_01    C8   C11  C10  N3   -155.05  30.0  1
 8XJ  Var_02    C10  C11  C9   C8    108.67  30.0  1
 8XJ  Var_03    H55  C9   C8   C11  -105.99  30.0  1
 8XJ  Var_04    N13  C14  C16  C17    25.27  30.0  2
 8XJ  Var_05    C14  N13  C11  C8     75.71  30.0  3
 8XJ  Var_06    C39  C38  C31  N29    57.03  30.0  3
 8XJ  Var_07    H46  C2   C19  C18   102.12  30.0  2
 8XJ  Var_08    H59  C20  N29  C31   -62.51  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
 8XJ  chir_01  C11  C9  N13  C10  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
 8XJ  plan-1  C18  0.020
 8XJ  plan-1  C17  0.020
 8XJ  plan-1  C16  0.020
 8XJ  plan-1  C15  0.020
 8XJ  plan-1  C19  0.020
 8XJ  plan-1  C21  0.020
 8XJ  plan-1  C34  0.020
 8XJ  plan-1  C2   0.020
 8XJ  plan-1  C14  0.020
 8XJ  plan-1  H57  0.020
 8XJ  plan-1  H44  0.020
 8XJ  plan-1  H43  0.020
 8XJ  plan-2  C23  0.020
 8XJ  plan-2  C24  0.020
 8XJ  plan-2  C27  0.020
 8XJ  plan-2  C25  0.020
 8XJ  plan-2  C26  0.020
 8XJ  plan-2  C28  0.020
 8XJ  plan-2  C39  0.020
 8XJ  plan-2  H42  0.020
 8XJ  plan-2  H60  0.020
 8XJ  plan-2  H41  0.020
 8XJ  plan-2  H61  0.020
 8XJ  plan-2  F22  0.020
 8XJ  plan-3  C11  0.020
 8XJ  plan-3  N3   0.020
 8XJ  plan-3  C4   0.020
 8XJ  plan-3  C5   0.020
 8XJ  plan-3  C6   0.020
 8XJ  plan-3  N7   0.020
 8XJ  plan-3  C10  0.020
 8XJ  plan-3  H49  0.020
 8XJ  plan-3  H50  0.020
 8XJ  plan-3  H51  0.020
 8XJ  plan-4  C21  0.020
 8XJ  plan-4  C34  0.020
 8XJ  plan-4  C33  0.020
 8XJ  plan-4  C28  0.020
 8XJ  plan-4  C32  0.020
 8XJ  plan-4  C35  0.020
 8XJ  plan-4  C36  0.020
 8XJ  plan-4  C37  0.020
 8XJ  plan-4  C38  0.020
 8XJ  plan-4  C39  0.020
 8XJ  plan-4  O40  0.020
 8XJ  plan-4  H64  0.020
 8XJ  plan-4  H63  0.020
 8XJ  plan-4  F1   0.020
 8XJ  plan-4  C31  0.020
 8XJ  plan-5  C20  0.020
 8XJ  plan-5  N29  0.020
 8XJ  plan-5  O30  0.020
 8XJ  plan-5  C38  0.020
 8XJ  plan-5  H62  0.020
 8XJ  plan-5  C31  0.020
 8XJ  plan-6  C16  0.020
 8XJ  plan-6  C11  0.020
 8XJ  plan-6  C14  0.020
 8XJ  plan-6  H56  0.020
 8XJ  plan-6  O12  0.020
 8XJ  plan-6  N13  0.020

