# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 00:22:05 2020
#   Inital geometry file: a 165 line input string
#   Ligand name: N-[(2S)-1-{[(2-aminoquinolin-5-yl)methyl]amino}-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1,2-dihydroquinoline-6-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc2c(CNC(=O)[C@H](Cc3ccccc3)NC(=O)c4ccc5NC(=O)C=C(O)c5c4)cccc2n1
#
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
 XJ8  XJ8  N-[(2S)-1-{[(2-aminoquinolin-5-yl)methyl]amino}-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1,2-dihydroquinoline-6-carboxamide  ligand  63  38  .  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_XJ8
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
 XJ8  C25   C  C     0   0.555   1.7790   0.0507   0.7347
 XJ8  O26   O  O     0  -0.477   1.7026   0.6207   1.8129
 XJ8  C27   C  CR6   0  -0.031   3.1032  -0.2682   0.1247
 XJ8  C28   C  CR16  0  -0.288   3.2926  -0.4082  -1.2573
 XJ8  C29   C  CR16  0  -0.307   4.5367  -0.6701  -1.7807
 XJ8  C30   C  CR66  0   0.398   5.6369  -0.8129  -0.9288
 XJ8  C31   C  CR66  0  -0.039   5.4635  -0.6732   0.4566
 XJ8  C32   C  CR16  0  -0.330   4.1953  -0.3876   0.9639
 XJ8  C33   C  CR6   0   0.481   6.6309  -0.8340   1.2912
 XJ8  C34   C  CR16  0  -0.591   7.8416  -1.1059   0.7422
 XJ8  C35   C  CR6   0   0.519   8.0198  -1.2417  -0.6817
 XJ8  O36   O  O     0  -0.496   9.0904  -1.4799  -1.2276
 XJ8  N37   N  NR16  0  -0.763   6.8758  -1.0819  -1.4314
 XJ8  O38   O  OH1   0  -0.595   6.4190  -0.6989   2.5961
 XJ8  N24   N  NH1   0  -0.656   0.7011  -0.3443   0.0301
 XJ8  C21   C  CH1   0  -0.203  -0.6484  -0.0176   0.4012
 XJ8  C22   C  C     0   0.566  -1.5183  -1.2656   0.2979
 XJ8  O23   O  O     0  -0.494  -1.3258  -2.0950  -0.5799
 XJ8  C20   C  CH2   0  -0.523  -1.2445   1.0663  -0.5242
 XJ8  C17   C  CR6   0   0.147  -0.3950   2.3026  -0.5432
 XJ8  C16   C  CR16  0  -0.308   0.5830   2.4748  -1.5185
 XJ8  C18   C  CR16  0  -0.296  -0.5369   3.2795   0.4391
 XJ8  C15   C  CR16  0  -0.240   1.4049   3.5938  -1.5129
 XJ8  C19   C  CR16  0  -0.242   0.2780   4.4024   0.4464
 XJ8  C14   C  CR16  0  -0.271   1.2547   4.5616  -0.5291
 XJ8  C1    C  CR66  0   0.211  -6.7395  -0.3423   0.3228
 XJ8  C2    C  CR16  0  -0.316  -7.4356  -0.4612   1.5473
 XJ8  C3    C  CR16  0  -0.248  -6.8954  -1.1707   2.5857
 XJ8  C4    C  CR16  0  -0.330  -5.6375  -1.7864   2.4546
 XJ8  C5    C  CR6   0   0.067  -4.9276  -1.6921   1.2824
 XJ8  C6    C  CR66  0   0.042  -5.4753  -0.9690   0.1927
 XJ8  N7    N  N     0  -0.505  -7.3183   0.3680  -0.6732
 XJ8  C8    C  CR6   0   0.439  -6.6940   0.4825  -1.8217
 XJ8  C9    C  CR16  0  -0.369  -5.4215  -0.1209  -2.0617
 XJ8  N10   N  NH2   0  -0.835  -7.3045   1.1599  -2.8238
 XJ8  C11   C  CR16  0  -0.191  -4.8322  -0.8295  -1.0665
 XJ8  C12   C  CH2   0  -0.398  -3.5654  -2.3269   1.1831
 XJ8  N13   N  NH1   0  -0.617  -2.5231  -1.3190   1.1794
 XJ8  H28   H  HCR6  0   0.264   2.4677  -0.2880  -1.9476
 XJ8  H32   H  HCR6  0   0.272   4.0596  -0.2666   2.0299
 XJ8  H29   H  HCR6  0   0.286   4.6692  -0.7599  -2.8511
 XJ8  H37   H  HNR6  0   0.417   6.9763  -1.1702  -2.4338
 XJ8  H34   H  HCR6  0   0.287   8.7201  -1.2280   1.3633
 XJ8  H38   H  HOH1  0   0.490   7.2344  -0.8311   3.0960
 XJ8  H24   H  HNH1  0   0.403   0.8215  -0.9103  -0.7955
 XJ8  H21   H  HCH1  0   0.293  -0.6334   0.3585   1.4250
 XJ8  H201  H  HCH2  0   0.266  -2.2553   1.2991  -0.1801
 XJ8  H202  H  HCH2  0   0.264  -1.3352   0.6574  -1.5339
 XJ8  H16   H  HCR6  0   0.246   0.6984   1.7303  -2.2973
 XJ8  H18   H  HCR6  0   0.246  -1.2969   3.1624   1.2030
 XJ8  H15   H  HCR6  0   0.253   2.1605   3.7096  -2.2794
 XJ8  H19   H  HCR6  0   0.253   0.1501   5.1555   1.2135
 XJ8  H14   H  HCR6  0   0.253   1.8909   5.4372  -0.5244
 XJ8  H3    H  HCR6  0   0.258  -7.4352  -1.2564   3.5200
 XJ8  H4    H  HCR6  0   0.255  -5.2224  -2.3362   3.2905
 XJ8  H121  H  HCH2  0   0.279  -3.4203  -3.0077   2.0244
 XJ8  H122  H  HCH2  0   0.273  -3.4680  -2.9236   0.2766
 XJ8  H11   H  HCR6  0   0.259  -3.8756  -1.2971  -1.2578
 XJ8  H9    H  HCR6  0   0.275  -4.9459  -0.0160  -3.0282
 XJ8  H101  H  HNH2  0   0.387  -8.1002   1.7284  -2.5870
 XJ8  H102  H  HNH2  0   0.398  -6.7556   1.4848  -3.6010
 XJ8  H13   H  HNH1  0   0.408  -2.5696  -0.6154   1.8998
 XJ8  H2    H  HCR6  0   0.254  -8.4007   0.0198   1.6425

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
 XJ8  C1   C2    aromatic  1.414  0.020  1.414
 XJ8  C1   C6    aromatic  1.417  0.020  1.417
 XJ8  C1   N7    aromatic  1.353  0.020  1.353
 XJ8  C2   C3    aromatic  1.369  0.020  1.369
 XJ8  C3   C4    aromatic  1.407  0.020  1.407
 XJ8  C4   C5    aromatic  1.374  0.020  1.374
 XJ8  C5   C6    aromatic  1.418  0.020  1.418
 XJ8  C5   C12   single    1.506  0.020  1.506
 XJ8  C6   C11   aromatic  1.421  0.020  1.421
 XJ8  N7   C8    aromatic  1.312  0.020  1.312
 XJ8  C8   C9    aromatic  1.429  0.020  1.429
 XJ8  C8   N10   single    1.355  0.020  1.355
 XJ8  C9   C11   aromatic  1.356  0.020  1.356
 XJ8  C12  N13   single    1.450  0.020  1.450
 XJ8  N13  C22   single    1.338  0.020  1.338
 XJ8  C14  C15   aromatic  1.388  0.020  1.388
 XJ8  C14  C19   aromatic  1.390  0.020  1.390
 XJ8  C15  C16   aromatic  1.388  0.020  1.388
 XJ8  C16  C17   aromatic  1.392  0.020  1.392
 XJ8  C17  C18   aromatic  1.393  0.020  1.393
 XJ8  C17  C20   single    1.500  0.020  1.500
 XJ8  C18  C19   aromatic  1.388  0.020  1.388
 XJ8  C20  C21   single    1.545  0.020  1.545
 XJ8  C21  C22   single    1.525  0.020  1.525
 XJ8  C21  N24   single    1.437  0.020  1.437
 XJ8  C22  O23   double    1.223  0.020  1.223
 XJ8  N24  C25   single    1.347  0.020  1.347
 XJ8  C25  O26   double    1.222  0.020  1.222
 XJ8  C25  C27   single    1.492  0.020  1.492
 XJ8  C27  C28   aromatic  1.402  0.020  1.402
 XJ8  C27  C32   aromatic  1.383  0.020  1.383
 XJ8  C28  C29   aromatic  1.375  0.020  1.375
 XJ8  C29  C30   aromatic  1.399  0.020  1.399
 XJ8  C30  C31   aromatic  1.403  0.020  1.403
 XJ8  C30  N37   single    1.364  0.020  1.364
 XJ8  C31  C32   aromatic  1.395  0.020  1.395
 XJ8  C31  C33   single    1.444  0.020  1.444
 XJ8  C33  C34   double    1.357  0.020  1.357
 XJ8  C33  O38   single    1.329  0.020  1.329
 XJ8  C34  C35   single    1.441  0.020  1.441
 XJ8  C35  O36   double    1.225  0.020  1.225
 XJ8  C35  N37   single    1.377  0.020  1.377
 XJ8  C2   H2    single    0.930  0.020  1.080
 XJ8  C3   H3    single    0.930  0.020  1.080
 XJ8  C4   H4    single    0.930  0.020  1.080
 XJ8  C12  H121  single    0.970  0.020  1.090
 XJ8  C12  H122  single    0.970  0.020  1.090
 XJ8  C11  H11   single    0.930  0.020  1.080
 XJ8  C9   H9    single    0.930  0.020  1.080
 XJ8  N10  H101  single    0.890  0.020  1.040
 XJ8  N10  H102  single    0.890  0.020  1.040
 XJ8  N13  H13   single    0.860  0.020  1.020
 XJ8  C14  H14   single    0.930  0.020  1.080
 XJ8  C15  H15   single    0.930  0.020  1.080
 XJ8  C19  H19   single    0.930  0.020  1.080
 XJ8  C16  H16   single    0.930  0.020  1.080
 XJ8  C18  H18   single    0.930  0.020  1.080
 XJ8  C20  H201  single    0.970  0.020  1.090
 XJ8  C20  H202  single    0.970  0.020  1.090
 XJ8  C21  H21   single    0.970  0.020  1.090
 XJ8  N24  H24   single    0.860  0.020  1.020
 XJ8  C28  H28   single    0.930  0.020  1.080
 XJ8  C32  H32   single    0.930  0.020  1.080
 XJ8  C29  H29   single    0.930  0.020  1.080
 XJ8  N37  H37   single    0.860  0.020  1.020
 XJ8  C34  H34   single    0.930  0.020  1.080
 XJ8  O38  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
 XJ8  N24   C25  C27   115.69  3.000
 XJ8  C27   C25  O26   121.05  3.000
 XJ8  N24   C25  O26   123.25  3.000
 XJ8  C32   C27  C28   118.88  3.000
 XJ8  C32   C27  C25   118.12  3.000
 XJ8  C28   C27  C25   122.97  3.000
 XJ8  H28   C28  C29   117.91  3.000
 XJ8  H28   C28  C27   120.97  3.000
 XJ8  C29   C28  C27   121.10  3.000
 XJ8  H29   C29  C30   119.85  3.000
 XJ8  H29   C29  C28   120.20  3.000
 XJ8  C30   C29  C28   119.95  3.000
 XJ8  N37   C30  C31   119.72  3.000
 XJ8  N37   C30  C29   120.68  3.000
 XJ8  C31   C30  C29   119.60  3.000
 XJ8  C33   C31  C32   123.18  3.000
 XJ8  C33   C31  C30   117.37  3.000
 XJ8  C32   C31  C30   119.45  3.000
 XJ8  H32   C32  C31   119.69  3.000
 XJ8  H32   C32  C27   119.31  3.000
 XJ8  C31   C32  C27   120.99  3.000
 XJ8  O38   C33  C34   124.05  3.000
 XJ8  O38   C33  C31   115.30  3.000
 XJ8  C34   C33  C31   120.65  3.000
 XJ8  H34   C34  C35   117.11  3.000
 XJ8  H34   C34  C33   120.96  3.000
 XJ8  C35   C34  C33   121.93  3.000
 XJ8  N37   C35  O36   120.40  3.000
 XJ8  N37   C35  C34   115.09  3.000
 XJ8  O36   C35  C34   124.51  3.000
 XJ8  H37   N37  C35   116.54  3.000
 XJ8  H37   N37  C30   118.22  3.000
 XJ8  C35   N37  C30   125.24  3.000
 XJ8  H38   O38  C33   111.09  3.000
 XJ8  H24   N24  C21   116.82  3.000
 XJ8  H24   N24  C25   119.82  3.000
 XJ8  C21   N24  C25   123.35  3.000
 XJ8  H21   C21  C20   109.00  3.000
 XJ8  H21   C21  C22   110.71  3.000
 XJ8  C20   C21  C22   108.27  3.000
 XJ8  H21   C21  N24   107.92  3.000
 XJ8  C22   C21  N24   109.40  3.000
 XJ8  C20   C21  N24   111.54  3.000
 XJ8  N13   C22  O23   124.34  3.000
 XJ8  O23   C22  C21   120.93  3.000
 XJ8  N13   C22  C21   114.62  3.000
 XJ8  H202  C20  H201  107.08  3.000
 XJ8  H202  C20  C17   110.09  3.000
 XJ8  H201  C20  C17   110.63  3.000
 XJ8  H202  C20  C21   108.83  3.000
 XJ8  H201  C20  C21   108.53  3.000
 XJ8  C17   C20  C21   111.55  3.000
 XJ8  C18   C17  C16   118.62  3.000
 XJ8  C18   C17  C20   120.76  3.000
 XJ8  C16   C17  C20   120.58  3.000
 XJ8  H16   C16  C15   119.58  3.000
 XJ8  H16   C16  C17   119.56  3.000
 XJ8  C15   C16  C17   120.86  3.000
 XJ8  H18   C18  C19   119.70  3.000
 XJ8  H18   C18  C17   119.52  3.000
 XJ8  C19   C18  C17   120.77  3.000
 XJ8  H15   C15  C14   120.19  3.000
 XJ8  H15   C15  C16   119.77  3.000
 XJ8  C14   C15  C16   120.04  3.000
 XJ8  H19   C19  C14   120.06  3.000
 XJ8  H19   C19  C18   119.83  3.000
 XJ8  C14   C19  C18   120.12  3.000
 XJ8  H14   C14  C19   120.18  3.000
 XJ8  H14   C14  C15   120.23  3.000
 XJ8  C19   C14  C15   119.59  3.000
 XJ8  N7    C1   C6    123.10  3.000
 XJ8  N7    C1   C2    118.11  3.000
 XJ8  C6    C1   C2    118.79  3.000
 XJ8  H2    C2   C3    121.03  3.000
 XJ8  H2    C2   C1    118.54  3.000
 XJ8  C3    C2   C1    120.43  3.000
 XJ8  H3    C3   C4    119.46  3.000
 XJ8  H3    C3   C2    119.94  3.000
 XJ8  C4    C3   C2    120.61  3.000
 XJ8  H4    C4   C5    119.69  3.000
 XJ8  H4    C4   C3    119.54  3.000
 XJ8  C5    C4   C3    120.77  3.000
 XJ8  C12   C5   C6    120.91  3.000
 XJ8  C12   C5   C4    119.65  3.000
 XJ8  C6    C5   C4    119.42  3.000
 XJ8  C11   C6   C5    123.80  3.000
 XJ8  C11   C6   C1    116.22  3.000
 XJ8  C5    C6   C1    119.98  3.000
 XJ8  C8    N7   C1    119.11  3.000
 XJ8  N10   C8   C9    119.23  3.000
 XJ8  N10   C8   N7    118.46  3.000
 XJ8  C9    C8   N7    122.27  3.000
 XJ8  H9    C9   C11   121.00  3.000
 XJ8  H9    C9   C8    120.03  3.000
 XJ8  C11   C9   C8    118.97  3.000
 XJ8  H102  N10  H101  115.54  3.000
 XJ8  H102  N10  C8    119.16  3.000
 XJ8  H101  N10  C8    117.70  3.000
 XJ8  H11   C11  C9    118.70  3.000
 XJ8  H11   C11  C6    120.96  3.000
 XJ8  C9    C11  C6    120.33  3.000
 XJ8  H122  C12  H121  106.72  3.000
 XJ8  H122  C12  N13   108.32  3.000
 XJ8  H121  C12  N13   109.87  3.000
 XJ8  H122  C12  C5    111.50  3.000
 XJ8  H121  C12  C5    109.40  3.000
 XJ8  N13   C12  C5    110.94  3.000
 XJ8  H13   N13  C12   116.76  3.000
 XJ8  H13   N13  C22   118.54  3.000
 XJ8  C12   N13  C22   124.71  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
 XJ8  CONST_01  C30   C29  C28  C27     0.00   0.0  0
 XJ8  CONST_02  C30   C31  C32  C27     0.00   0.0  0
 XJ8  CONST_03  C31   C32  C27  C28     0.00   0.0  0
 XJ8  CONST_04  C31   C30  C29  C28     0.00   0.0  0
 XJ8  CONST_05  C32   C27  C28  C29     0.00   0.0  0
 XJ8  CONST_06  C32   C31  C30  C29     0.00   0.0  0
 XJ8  CONST_07  C14   C15  C16  C17     0.00   0.0  0
 XJ8  CONST_08  C14   C19  C18  C17     0.00   0.0  0
 XJ8  CONST_09  C19   C14  C15  C16     0.00   0.0  0
 XJ8  CONST_10  C19   C18  C17  C16     0.00   0.0  0
 XJ8  CONST_11  C15   C16  C17  C18     0.00   0.0  0
 XJ8  CONST_12  C15   C14  C19  C18     0.00   0.0  0
 XJ8  CONST_13  C4    C3   C2   C1      0.00   0.0  0
 XJ8  CONST_14  C4    C5   C6   C1      0.00   0.0  0
 XJ8  CONST_15  C9    C11  C6   C1      0.00   0.0  0
 XJ8  CONST_16  C9    C8   N7   C1      0.00   0.0  0
 XJ8  CONST_17  C5    C6   C1   C2      0.00   0.0  0
 XJ8  CONST_18  C11   C6   C1   C2    180.00   0.0  0
 XJ8  CONST_19  C8    N7   C1   C2    180.00   0.0  0
 XJ8  CONST_20  C5    C4   C3   C2      0.00   0.0  0
 XJ8  CONST_21  C6    C1   C2   C3      0.00   0.0  0
 XJ8  CONST_22  N7    C1   C2   C3    180.00   0.0  0
 XJ8  CONST_23  C6    C5   C4   C3      0.00   0.0  0
 XJ8  CONST_24  C11   C6   C5   C4    180.00   0.0  0
 XJ8  CONST_25  N7    C1   C6   C5    180.00   0.0  0
 XJ8  CONST_26  C9    C11  C6   C5    180.00   0.0  0
 XJ8  CONST_27  C8    N7   C1   C6      0.00   0.0  0
 XJ8  CONST_28  C8    C9   C11  C6      0.00   0.0  0
 XJ8  CONST_29  C11   C6   C1   N7      0.00   0.0  0
 XJ8  CONST_30  C11   C9   C8   N7      0.00   0.0  0
 XJ8  CONST_31  C34   C35  N37  C30     0.00   0.0  0
 XJ8  CONST_32  C29   C28  C27  C25   180.00   0.0  0
 XJ8  CONST_33  C31   C32  C27  C25   180.00   0.0  0
 XJ8  CONST_34  C15   C16  C17  C20   180.00   0.0  0
 XJ8  CONST_35  C19   C18  C17  C20   180.00   0.0  0
 XJ8  CONST_36  C12   C5   C6   C1    180.00   0.0  0
 XJ8  CONST_37  N10   C8   N7   C1    180.00   0.0  0
 XJ8  CONST_38  C12   C5   C4   C3    180.00   0.0  0
 XJ8  CONST_39  C11   C9   C8   N10   180.00   0.0  0
 XJ8  CONST_40  C12   C5   C6   C11     0.00   0.0  0
 XJ8  CONST_41  O36   C35  N37  C30   180.00   0.0  0
 XJ8  CONST_42  H29   C29  C28  C27   180.00   0.0  0
 XJ8  CONST_43  H32   C32  C27  C28   180.00   0.0  0
 XJ8  CONST_44  H28   C28  C29  C30   180.00   0.0  0
 XJ8  CONST_45  H15   C15  C16  C17   180.00   0.0  0
 XJ8  CONST_46  H19   C19  C18  C17   180.00   0.0  0
 XJ8  CONST_47  H14   C14  C15  C16   180.00   0.0  0
 XJ8  CONST_48  H18   C18  C17  C16   180.00   0.0  0
 XJ8  CONST_49  H16   C16  C17  C18   180.00   0.0  0
 XJ8  CONST_50  H3    C3   C2   C1    180.00   0.0  0
 XJ8  CONST_51  H11   C11  C6   C1    180.00   0.0  0
 XJ8  CONST_52  H4    C4   C3   C2    180.00   0.0  0
 XJ8  CONST_53  H2    C2   C3   C4    180.00   0.0  0
 XJ8  CONST_54  H9    C9   C11  C6    180.00   0.0  0
 XJ8  CONST_55  H37   N37  C35  C34   180.00   0.0  0
 XJ8  CONST_56  H101  N10  C8   N7      0.00   0.0  0
 XJ8  CONST_58  C21   N24  C25  C27   180.00   0.0  0
 XJ8  CONST_59  H24   N24  C25  C27     0.00   0.0  0
 XJ8  CONST_60  C21   N24  C25  O26     0.00   0.0  0
 XJ8  CONST_61  C12   N13  C22  C21   180.00   0.0  0
 XJ8  CONST_62  C12   N13  C22  O23     0.00   0.0  0
 XJ8  CONST_63  H13   N13  C22  C21     0.00   0.0  0
 XJ8  Var_01    C28   C27  C25  O26  -153.66  30.0  2
 XJ8  Var_02    C16   C17  C20  C21    93.48  30.0  3
 XJ8  Var_03    N13   C12  C5   C4   -107.54  30.0  2
 XJ8  Var_04    C5    C12  N13  C22  -130.88  30.0  1

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
 XJ8  chir_01  C21  C20  C22  N24  negativ

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
 XJ8  plan-1  C20   0.020
 XJ8  plan-1  C17   0.020
 XJ8  plan-1  C16   0.020
 XJ8  plan-1  C18   0.020
 XJ8  plan-1  C15   0.020
 XJ8  plan-1  C19   0.020
 XJ8  plan-1  C14   0.020
 XJ8  plan-1  H16   0.020
 XJ8  plan-1  H18   0.020
 XJ8  plan-1  H15   0.020
 XJ8  plan-1  H19   0.020
 XJ8  plan-1  H14   0.020
 XJ8  plan-2  C25   0.020
 XJ8  plan-2  C27   0.020
 XJ8  plan-2  C28   0.020
 XJ8  plan-2  C29   0.020
 XJ8  plan-2  C30   0.020
 XJ8  plan-2  C31   0.020
 XJ8  plan-2  C32   0.020
 XJ8  plan-2  C33   0.020
 XJ8  plan-2  C34   0.020
 XJ8  plan-2  C35   0.020
 XJ8  plan-2  O36   0.020
 XJ8  plan-2  N37   0.020
 XJ8  plan-2  O38   0.020
 XJ8  plan-2  H28   0.020
 XJ8  plan-2  H32   0.020
 XJ8  plan-2  H29   0.020
 XJ8  plan-2  H37   0.020
 XJ8  plan-2  H34   0.020
 XJ8  plan-3  C1    0.020
 XJ8  plan-3  C2    0.020
 XJ8  plan-3  C3    0.020
 XJ8  plan-3  C4    0.020
 XJ8  plan-3  C5    0.020
 XJ8  plan-3  C6    0.020
 XJ8  plan-3  N7    0.020
 XJ8  plan-3  C8    0.020
 XJ8  plan-3  C9    0.020
 XJ8  plan-3  N10   0.020
 XJ8  plan-3  C11   0.020
 XJ8  plan-3  C12   0.020
 XJ8  plan-3  H3    0.020
 XJ8  plan-3  H4    0.020
 XJ8  plan-3  H11   0.020
 XJ8  plan-3  H9    0.020
 XJ8  plan-3  H2    0.020
 XJ8  plan-4  C25   0.020
 XJ8  plan-4  O26   0.020
 XJ8  plan-4  C27   0.020
 XJ8  plan-4  N24   0.020
 XJ8  plan-4  C21   0.020
 XJ8  plan-4  H24   0.020
 XJ8  plan-5  C21   0.020
 XJ8  plan-5  C22   0.020
 XJ8  plan-5  O23   0.020
 XJ8  plan-5  C12   0.020
 XJ8  plan-5  N13   0.020
 XJ8  plan-5  H13   0.020
 XJ8  plan-6  C8    0.020
 XJ8  plan-6  N10   0.020
 XJ8  plan-6  H101  0.020
 XJ8  plan-6  H102  0.020

