# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 21:57:27 2020
#   Inital geometry file: a 164 line input string
#   Ligand name: 7-({[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]carbamoyl}amino)-N-(propan-2-yl)-1H-indole-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)NC(=O)c1[nH]c2c(NC(=O)Nc3cc(nn3c4ccc(C)cc4)C(C)(C)C)cccc2c1
#
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
 0YJ  0YJ  7-({[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]carbamoyl}amino)-N-(propan-2-yl)-1H-indole-2-carboxamide  ligand  67  35  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0YJ
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
 0YJ  C1   C  CH3   0  -0.719   0.2400   5.0477   2.0348
 0YJ  C2   C  CH3   0  -0.646  -4.1219   3.6420  -1.5814
 0YJ  C3   C  CH3   0  -0.667  -1.9393   2.8592  -2.5726
 0YJ  C4   C  CH3   0  -0.631   4.5520  -2.1091  -3.1560
 0YJ  C5   C  CH3   0  -0.632   6.2265  -2.0130  -1.2970
 0YJ  C6   C  CH3   0  -0.639   5.7268   0.0322  -2.6378
 0YJ  C7   C  CR16  0  -0.263  -3.6925  -3.7899   3.1408
 0YJ  C8   C  CR16  0  -0.355  -4.6572  -3.1897   2.3618
 0YJ  C9   C  CR16  0  -0.374  -2.3389  -3.4456   3.0181
 0YJ  C10  C  CR16  0  -0.298   0.1069   2.7999   0.9098
 0YJ  C11  C  CR16  0  -0.301   2.2530   3.6008   1.5878
 0YJ  C12  C  CR16  0  -0.258   0.6858   1.6358   0.4291
 0YJ  C13  C  CR16  0  -0.256   2.8427   2.4336   1.1286
 0YJ  C14  C  CR15  0  -0.380  -4.9529  -1.4127   0.4948
 0YJ  C15  C  CR15  0  -0.526   3.2700  -1.8076  -0.2857
 0YJ  C16  C  CR6   0   0.106   0.8767   3.8008   1.4975
 0YJ  C17  C  CR6   0   0.314   2.0551   1.4472   0.5515
 0YJ  C18  C  CR56  0   0.059  -4.2481  -2.2266   1.4320
 0YJ  C19  C  CR6   0   0.329  -1.9042  -2.4834   2.1213
 0YJ  C20  C  CR5   0   0.209  -4.0266  -0.6233  -0.1220
 0YJ  C21  C  CR5   0   0.349   4.0294  -0.9046  -1.0587
 0YJ  C22  C  CR5   0   0.588   2.4048  -1.0198   0.4265
 0YJ  C23  C  CR56  0   0.316  -2.8840  -1.8775   1.3222
 0YJ  C24  C  CH1   0  -0.102  -3.3559   2.4665  -2.1788
 0YJ  C25  C  C     0   0.506  -4.2636   0.4086  -1.1524
 0YJ  C26  C  C     0   0.723   0.2015  -1.7243   1.0796
 0YJ  C27  C  CT    0  -0.190   5.1282  -1.2366  -2.0334
 0YJ  N28  N  NR15  0  -0.749  -2.7781  -0.8782   0.3958
 0YJ  N29  N  N     0  -0.307   3.6502   0.3371  -0.8242
 0YJ  N30  N  NH1   0  -0.774  -0.5545  -2.1027   2.1428
 0YJ  N31  N  NH1   0  -0.781   1.4713  -1.3478   1.4044
 0YJ  N32  N  NH1   0  -0.644  -3.3013   1.3464  -1.2505
 0YJ  N33  N  NR5   0  -0.418   2.6611   0.2655   0.0677
 0YJ  O34  O  O     0  -0.480  -5.2641   0.3792  -1.8540
 0YJ  O35  O  O     0  -0.519  -0.2075  -1.6952  -0.0753
 0YJ  H1   H  HCH3  0   0.254  -0.0701   4.9088   3.0725
 0YJ  H2   H  HCH3  0   0.248   0.9295   5.8905   2.0116
 0YJ  H3   H  HCH3  0   0.245  -0.6488   5.3203   1.4664
 0YJ  H4   H  HCH3  0   0.234  -4.1739   4.4669  -2.2929
 0YJ  H5   H  HCH3  0   0.239  -5.1410   3.3576  -1.3201
 0YJ  H6   H  HCH3  0   0.218  -3.6265   4.0077  -0.6795
 0YJ  H7   H  HCH3  0   0.216  -1.3810   3.2483  -1.7172
 0YJ  H8   H  HCH3  0   0.244  -1.3890   2.0117  -2.9808
 0YJ  H9   H  HCH3  0   0.246  -1.9625   3.6453  -3.3262
 0YJ  H10  H  HCH3  0   0.228   4.1407  -3.0443  -2.7719
 0YJ  H11  H  HCH3  0   0.229   3.7563  -1.5884  -3.6920
 0YJ  H12  H  HCH3  0   0.228   5.3312  -2.3607  -3.8784
 0YJ  H13  H  HCH3  0   0.228   7.0398  -2.2641  -1.9810
 0YJ  H14  H  HCH3  0   0.229   6.6461  -1.4215  -0.4816
 0YJ  H15  H  HCH3  0   0.227   5.8482  -2.9451  -0.8737
 0YJ  H16  H  HCH3  0   0.227   4.9789   0.6208  -3.1701
 0YJ  H17  H  HCH3  0   0.226   6.1754   0.6710  -1.8760
 0YJ  H18  H  HCH3  0   0.227   6.5093  -0.2356  -3.3499
 0YJ  H19  H  HCR6  0   0.257  -3.9721  -4.5407   3.8681
 0YJ  H20  H  HCR6  0   0.253  -5.7021  -3.4504   2.4670
 0YJ  H21  H  HCR6  0   0.270  -1.6123  -3.9307   3.6586
 0YJ  H22  H  HCR6  0   0.241  -0.9640   2.9414   0.8163
 0YJ  H23  H  HCR6  0   0.258   2.8761   4.3672   2.0324
 0YJ  H24  H  HCR6  0   0.246   0.0843   0.8871  -0.0681
 0YJ  H25  H  HCR6  0   0.270   3.9115   2.2901   1.2175
 0YJ  H26  H  HCR5  0   0.261  -6.0184  -1.3919   0.3290
 0YJ  H27  H  HCR5  0   0.271   3.3452  -2.8820  -0.2404
 0YJ  H28  H  HCH1  0   0.252  -3.8809   2.1139  -3.0673
 0YJ  H29  H  HNR5  0   0.415  -1.9135  -0.7596  -0.1187
 0YJ  H30  H  HNH1  0   0.417  -0.0818  -2.2581   3.0207
 0YJ  H31  H  HNH1  0   0.420   1.7700  -1.3369   2.3692
 0YJ  H32  H  HNH1  0   0.382  -2.6424   1.4245  -0.4912

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
 0YJ  C5   C27  single    1.533  0.020  1.533
 0YJ  C4   C27  single    1.534  0.020  1.534
 0YJ  C27  C6   single    1.528  0.020  1.528
 0YJ  C27  C21  single    1.506  0.020  1.506
 0YJ  C7   C9   aromatic  1.402  0.020  1.402
 0YJ  C7   C8   aromatic  1.378  0.020  1.378
 0YJ  C21  C15  aromatic  1.410  0.020  1.410
 0YJ  C21  N29  aromatic  1.319  0.020  1.319
 0YJ  C15  C22  aromatic  1.370  0.020  1.370
 0YJ  C9   C19  aromatic  1.385  0.020  1.385
 0YJ  O35  C26  double    1.226  0.020  1.226
 0YJ  C8   C18  aromatic  1.400  0.020  1.400
 0YJ  C26  N31  single    1.364  0.020  1.364
 0YJ  C26  N30  single    1.358  0.020  1.358
 0YJ  N29  N33  aromatic  1.334  0.020  1.334
 0YJ  C22  N31  single    1.391  0.020  1.391
 0YJ  C22  N33  aromatic  1.359  0.020  1.359
 0YJ  C19  N30  single    1.403  0.020  1.403
 0YJ  C19  C23  aromatic  1.402  0.020  1.402
 0YJ  N33  C17  single    1.413  0.020  1.413
 0YJ  C18  C23  aromatic  1.412  0.020  1.412
 0YJ  C18  C14  aromatic  1.427  0.020  1.427
 0YJ  C23  N28  aromatic  1.367  0.020  1.367
 0YJ  C14  C20  aromatic  1.364  0.020  1.364
 0YJ  C17  C13  aromatic  1.388  0.020  1.388
 0YJ  C17  C12  aromatic  1.388  0.020  1.388
 0YJ  N28  C20  aromatic  1.376  0.020  1.376
 0YJ  C13  C11  aromatic  1.386  0.020  1.386
 0YJ  C20  C25  single    1.477  0.020  1.477
 0YJ  C12  C10  aromatic  1.386  0.020  1.386
 0YJ  C11  C16  aromatic  1.394  0.020  1.394
 0YJ  C25  N32  single    1.347  0.020  1.347
 0YJ  C25  O34  double    1.222  0.020  1.222
 0YJ  C10  C16  aromatic  1.393  0.020  1.393
 0YJ  N32  C24  single    1.456  0.020  1.456
 0YJ  C16  C1   single    1.500  0.020  1.500
 0YJ  C24  C3   single    1.522  0.020  1.522
 0YJ  C24  C2   single    1.525  0.020  1.525
 0YJ  C1   H1   single    0.970  0.020  1.090
 0YJ  C1   H2   single    0.970  0.020  1.090
 0YJ  C1   H3   single    0.970  0.020  1.090
 0YJ  C2   H4   single    0.970  0.020  1.090
 0YJ  C2   H5   single    0.970  0.020  1.090
 0YJ  C2   H6   single    0.970  0.020  1.090
 0YJ  C3   H7   single    0.970  0.020  1.090
 0YJ  C3   H8   single    0.970  0.020  1.090
 0YJ  C3   H9   single    0.970  0.020  1.090
 0YJ  C4   H10  single    0.970  0.020  1.090
 0YJ  C4   H11  single    0.970  0.020  1.090
 0YJ  C4   H12  single    0.970  0.020  1.090
 0YJ  C5   H13  single    0.970  0.020  1.090
 0YJ  C5   H14  single    0.970  0.020  1.090
 0YJ  C5   H15  single    0.970  0.020  1.090
 0YJ  C6   H16  single    0.970  0.020  1.090
 0YJ  C6   H17  single    0.970  0.020  1.090
 0YJ  C6   H18  single    0.970  0.020  1.090
 0YJ  C7   H19  single    0.930  0.020  1.080
 0YJ  C8   H20  single    0.930  0.020  1.080
 0YJ  C9   H21  single    0.930  0.020  1.080
 0YJ  C10  H22  single    0.930  0.020  1.080
 0YJ  C11  H23  single    0.930  0.020  1.080
 0YJ  C12  H24  single    0.930  0.020  1.080
 0YJ  C13  H25  single    0.930  0.020  1.080
 0YJ  C14  H26  single    0.930  0.020  1.080
 0YJ  C15  H27  single    0.930  0.020  1.080
 0YJ  C24  H28  single    0.970  0.020  1.090
 0YJ  N28  H29  single    0.890  0.020  1.040
 0YJ  N30  H30  single    0.860  0.020  1.020
 0YJ  N31  H31  single    0.860  0.020  1.020
 0YJ  N32  H32  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
 0YJ  H3   C1   H2   108.16  3.000
 0YJ  H3   C1   H1   107.21  3.000
 0YJ  H2   C1   H1   107.36  3.000
 0YJ  H3   C1   C16  111.56  3.000
 0YJ  H2   C1   C16  111.53  3.000
 0YJ  H1   C1   C16  110.81  3.000
 0YJ  H6   C2   H5   108.28  3.000
 0YJ  H6   C2   H4   107.88  3.000
 0YJ  H5   C2   H4   108.02  3.000
 0YJ  H6   C2   C24  110.72  3.000
 0YJ  H5   C2   C24  111.25  3.000
 0YJ  H4   C2   C24  110.58  3.000
 0YJ  H9   C3   H8   108.23  3.000
 0YJ  H9   C3   H7   107.18  3.000
 0YJ  H8   C3   H7   108.18  3.000
 0YJ  H9   C3   C24  110.21  3.000
 0YJ  H8   C3   C24  111.49  3.000
 0YJ  H7   C3   C24  111.40  3.000
 0YJ  H12  C4   H11  107.77  3.000
 0YJ  H12  C4   H10  107.72  3.000
 0YJ  H11  C4   H10  107.86  3.000
 0YJ  H12  C4   C27  110.31  3.000
 0YJ  H11  C4   C27  111.21  3.000
 0YJ  H10  C4   C27  111.80  3.000
 0YJ  H15  C5   H14  107.84  3.000
 0YJ  H15  C5   H13  107.74  3.000
 0YJ  H14  C5   H13  107.84  3.000
 0YJ  H15  C5   C27  111.74  3.000
 0YJ  H14  C5   C27  111.09  3.000
 0YJ  H13  C5   C27  110.43  3.000
 0YJ  H18  C6   H17  107.73  3.000
 0YJ  H18  C6   H16  107.81  3.000
 0YJ  H17  C6   H16  107.87  3.000
 0YJ  H18  C6   C27  109.59  3.000
 0YJ  H17  C6   C27  111.79  3.000
 0YJ  H16  C6   C27  111.88  3.000
 0YJ  H19  C7   C9   118.60  3.000
 0YJ  H19  C7   C8   120.10  3.000
 0YJ  C9   C7   C8   121.30  3.000
 0YJ  H20  C8   C18  120.83  3.000
 0YJ  H20  C8   C7   121.08  3.000
 0YJ  C18  C8   C7   118.08  3.000
 0YJ  H21  C9   C19  118.91  3.000
 0YJ  H21  C9   C7   119.06  3.000
 0YJ  C19  C9   C7   122.02  3.000
 0YJ  H22  C10  C16  119.24  3.000
 0YJ  H22  C10  C12  119.49  3.000
 0YJ  C16  C10  C12  121.26  3.000
 0YJ  H23  C11  C16  119.55  3.000
 0YJ  H23  C11  C13  119.15  3.000
 0YJ  C16  C11  C13  121.30  3.000
 0YJ  H24  C12  C17  119.69  3.000
 0YJ  H24  C12  C10  120.56  3.000
 0YJ  C17  C12  C10  119.72  3.000
 0YJ  H25  C13  C17  120.02  3.000
 0YJ  H25  C13  C11  120.32  3.000
 0YJ  C17  C13  C11  119.66  3.000
 0YJ  H26  C14  C20  126.16  3.000
 0YJ  H26  C14  C18  126.85  3.000
 0YJ  C20  C14  C18  106.95  3.000
 0YJ  H27  C15  C22  126.54  3.000
 0YJ  H27  C15  C21  128.57  3.000
 0YJ  C22  C15  C21  104.88  3.000
 0YJ  C11  C16  C10  118.04  3.000
 0YJ  C10  C16  C1   120.93  3.000
 0YJ  C11  C16  C1   121.02  3.000
 0YJ  N33  C17  C13  119.55  3.000
 0YJ  C13  C17  C12  120.00  3.000
 0YJ  N33  C17  C12  120.43  3.000
 0YJ  C23  C18  C14  106.56  3.000
 0YJ  C14  C18  C8   133.17  3.000
 0YJ  C23  C18  C8   120.26  3.000
 0YJ  N30  C19  C23  124.33  3.000
 0YJ  C23  C19  C9   116.74  3.000
 0YJ  N30  C19  C9   118.73  3.000
 0YJ  N28  C20  C25  122.52  3.000
 0YJ  C25  C20  C14  127.63  3.000
 0YJ  N28  C20  C14  109.80  3.000
 0YJ  N29  C21  C27  122.16  3.000
 0YJ  N29  C21  C15  110.51  3.000
 0YJ  C27  C21  C15  127.33  3.000
 0YJ  N33  C22  N31  122.36  3.000
 0YJ  N33  C22  C15  106.71  3.000
 0YJ  N31  C22  C15  130.82  3.000
 0YJ  N28  C23  C19  130.40  3.000
 0YJ  N28  C23  C18  107.95  3.000
 0YJ  C19  C23  C18  121.59  3.000
 0YJ  H28  C24  N32  106.78  3.000
 0YJ  H28  C24  C3   108.71  3.000
 0YJ  N32  C24  C3   109.19  3.000
 0YJ  H28  C24  C2   109.06  3.000
 0YJ  C3   C24  C2   111.72  3.000
 0YJ  N32  C24  C2   111.23  3.000
 0YJ  O34  C25  N32  124.03  3.000
 0YJ  O34  C25  C20  120.98  3.000
 0YJ  N32  C25  C20  114.98  3.000
 0YJ  O35  C26  N31  121.92  3.000
 0YJ  N31  C26  N30  114.12  3.000
 0YJ  O35  C26  N30  123.95  3.000
 0YJ  C21  C27  C6   111.03  3.000
 0YJ  C21  C27  C5   108.87  3.000
 0YJ  C6   C27  C5   109.26  3.000
 0YJ  C21  C27  C4   108.96  3.000
 0YJ  C6   C27  C4   109.27  3.000
 0YJ  C5   C27  C4   109.42  3.000
 0YJ  H29  N28  C23  119.74  3.000
 0YJ  H29  N28  C20  124.18  3.000
 0YJ  C23  N28  C20  108.68  3.000
 0YJ  N33  N29  C21  106.34  3.000
 0YJ  H30  N30  C26  117.59  3.000
 0YJ  H30  N30  C19  114.98  3.000
 0YJ  C26  N30  C19  126.82  3.000
 0YJ  H31  N31  C26  120.39  3.000
 0YJ  H31  N31  C22  118.07  3.000
 0YJ  C26  N31  C22  121.50  3.000
 0YJ  H32  N32  C25  117.77  3.000
 0YJ  H32  N32  C24  116.42  3.000
 0YJ  C25  N32  C24  123.72  3.000
 0YJ  N29  N33  C22  111.55  3.000
 0YJ  C22  N33  C17  128.28  3.000
 0YJ  N29  N33  C17  120.13  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
 0YJ  CONST_01  C23  C19  C9   C7      0.00   0.0  0
 0YJ  CONST_02  C23  C18  C8   C7      0.00   0.0  0
 0YJ  CONST_03  C14  C18  C8   C7    180.00   0.0  0
 0YJ  CONST_04  C19  C9   C7   C8      0.00   0.0  0
 0YJ  CONST_05  C19  C23  C18  C8      0.00   0.0  0
 0YJ  CONST_06  N28  C23  C18  C8    180.00   0.0  0
 0YJ  CONST_07  C20  C14  C18  C8    180.00   0.0  0
 0YJ  CONST_08  C18  C8   C7   C9      0.00   0.0  0
 0YJ  CONST_09  C18  C23  C19  C9      0.00   0.0  0
 0YJ  CONST_10  N28  C23  C19  C9    180.00   0.0  0
 0YJ  CONST_11  N33  C17  C12  C10   180.00   0.0  0
 0YJ  CONST_12  C13  C17  C12  C10     0.00   0.0  0
 0YJ  CONST_13  C13  C11  C16  C10     0.00   0.0  0
 0YJ  CONST_14  N33  C17  C13  C11   180.00   0.0  0
 0YJ  CONST_15  C12  C17  C13  C11     0.00   0.0  0
 0YJ  CONST_16  C12  C10  C16  C11     0.00   0.0  0
 0YJ  CONST_21  C19  C23  C18  C14   180.00   0.0  0
 0YJ  CONST_22  N28  C23  C18  C14     0.00   0.0  0
 0YJ  CONST_23  C23  N28  C20  C14     0.00   0.0  0
 0YJ  CONST_24  N33  N29  C21  C15     0.00   0.0  0
 0YJ  CONST_25  N29  N33  C22  C15     0.00   0.0  0
 0YJ  CONST_26  C17  N33  C22  C15   180.00   0.0  0
 0YJ  CONST_27  C17  C13  C11  C16     0.00   0.0  0
 0YJ  CONST_28  C17  C12  C10  C16     0.00   0.0  0
 0YJ  CONST_29  C21  N29  N33  C17   180.00   0.0  0
 0YJ  CONST_30  C20  N28  C23  C18     0.00   0.0  0
 0YJ  CONST_31  N28  C20  C14  C18     0.00   0.0  0
 0YJ  CONST_32  C20  N28  C23  C19   180.00   0.0  0
 0YJ  CONST_33  C23  C18  C14  C20     0.00   0.0  0
 0YJ  CONST_34  N33  C22  C15  C21     0.00   0.0  0
 0YJ  CONST_35  C22  N33  N29  C21     0.00   0.0  0
 0YJ  CONST_36  N29  C21  C15  C22     0.00   0.0  0
 0YJ  CONST_37  C13  C11  C16  C1    180.00   0.0  0
 0YJ  CONST_38  C12  C10  C16  C1    180.00   0.0  0
 0YJ  CONST_39  N30  C19  C9   C7    180.00   0.0  0
 0YJ  CONST_40  N31  C22  N33  C17     0.00   0.0  0
 0YJ  CONST_41  N30  C19  C23  C18   180.00   0.0  0
 0YJ  CONST_42  C25  C20  C14  C18   180.00   0.0  0
 0YJ  CONST_43  N31  C22  C15  C21   180.00   0.0  0
 0YJ  CONST_44  C27  C21  C15  C22   180.00   0.0  0
 0YJ  CONST_45  C25  C20  N28  C23   180.00   0.0  0
 0YJ  CONST_46  N33  N29  C21  C27   180.00   0.0  0
 0YJ  CONST_47  N30  C19  C23  N28     0.00   0.0  0
 0YJ  CONST_48  N31  C22  N33  N29   180.00   0.0  0
 0YJ  CONST_49  H21  C9   C7   C8    180.00   0.0  0
 0YJ  CONST_50  H26  C14  C18  C8      0.00   0.0  0
 0YJ  CONST_51  H20  C8   C7   C9    180.00   0.0  0
 0YJ  CONST_52  H23  C11  C16  C10   180.00   0.0  0
 0YJ  CONST_53  H22  C10  C16  C11   180.00   0.0  0
 0YJ  CONST_54  H25  C13  C17  C12   180.00   0.0  0
 0YJ  CONST_55  H24  C12  C17  C13   180.00   0.0  0
 0YJ  CONST_57  H19  C7   C8   C18   180.00   0.0  0
 0YJ  CONST_58  H27  C15  C21  N29   180.00   0.0  0
 0YJ  CONST_65  O35  C26  N30  C19     0.00   0.0  0
 0YJ  CONST_66  C24  N32  C25  C20   180.00   0.0  0
 0YJ  CONST_67  O35  C26  N31  C22     0.00   0.0  0
 0YJ  CONST_68  N31  C26  N30  C19   180.00   0.0  0
 0YJ  CONST_69  N30  C26  N31  C22   180.00   0.0  0
 0YJ  CONST_71  O34  C25  N32  C24     0.00   0.0  0
 0YJ  Var_01    C15  C21  C27  C4     61.19  30.0  2
 0YJ  Var_02    N32  C25  C20  C14   157.38  30.0  2
 0YJ  Var_03    H1   C1   C16  C10    87.86  30.0  2
 0YJ  Var_04    H13  C5   C27  C21  -179.79  30.0  3
 0YJ  Var_05    H10  C4   C27  C21   -60.34  30.0  3
 0YJ  Var_06    H16  C6   C27  C21   -59.68  30.0  3
 0YJ  Var_07    C25  N32  C24  C2     86.16  30.0  2
 0YJ  Var_08    H7   C3   C24  C2     57.93  30.0  3
 0YJ  Var_09    H4   C2   C24  C3     58.86  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
 0YJ  plan-1  C15  0.020
 0YJ  plan-1  C17  0.020
 0YJ  plan-1  C21  0.020
 0YJ  plan-1  C22  0.020
 0YJ  plan-1  C27  0.020
 0YJ  plan-1  N29  0.020
 0YJ  plan-1  N31  0.020
 0YJ  plan-1  N33  0.020
 0YJ  plan-1  H27  0.020
 0YJ  plan-2  C1   0.020
 0YJ  plan-2  C10  0.020
 0YJ  plan-2  C11  0.020
 0YJ  plan-2  C12  0.020
 0YJ  plan-2  C13  0.020
 0YJ  plan-2  C16  0.020
 0YJ  plan-2  C17  0.020
 0YJ  plan-2  N33  0.020
 0YJ  plan-2  H22  0.020
 0YJ  plan-2  H23  0.020
 0YJ  plan-2  H24  0.020
 0YJ  plan-2  H25  0.020
 0YJ  plan-3  C7   0.020
 0YJ  plan-3  C8   0.020
 0YJ  plan-3  C9   0.020
 0YJ  plan-3  C14  0.020
 0YJ  plan-3  C18  0.020
 0YJ  plan-3  C19  0.020
 0YJ  plan-3  C20  0.020
 0YJ  plan-3  C23  0.020
 0YJ  plan-3  C25  0.020
 0YJ  plan-3  N28  0.020
 0YJ  plan-3  N30  0.020
 0YJ  plan-3  H19  0.020
 0YJ  plan-3  H20  0.020
 0YJ  plan-3  H21  0.020
 0YJ  plan-3  H26  0.020
 0YJ  plan-3  H29  0.020
 0YJ  plan-4  C20  0.020
 0YJ  plan-4  C24  0.020
 0YJ  plan-4  C25  0.020
 0YJ  plan-4  N32  0.020
 0YJ  plan-4  O34  0.020
 0YJ  plan-4  H32  0.020
 0YJ  plan-5  C19  0.020
 0YJ  plan-5  C22  0.020
 0YJ  plan-5  C26  0.020
 0YJ  plan-5  N30  0.020
 0YJ  plan-5  N31  0.020
 0YJ  plan-5  O35  0.020
 0YJ  plan-5  H30  0.020
 0YJ  plan-5  H31  0.020

