# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 10:23:18 2020
#   Inital geometry file: a 167 line input string
#   Ligand name: (2S)-2-({[(3R,4aS,8aR)-2-(biphenyl-4-ylcarbonyl)decahydroisoquinolin-3-yl]methyl}amino)-3-(1H-imidazol-5-yl)propanal
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C[C@H](Cc1[nH]cnc1)NC[C@H]2C[C@@H]3CCCC[C@H]3CN2C(=O)c4ccc(cc4)c5ccccc5
#
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
 3X5  3X5  (2S)-2-({[(3R,4aS,8aR)-2-(biphenyl-4-ylcarbonyl)decahydroisoquinolin-3-yl]methyl}amino)-3-(1H-imidazol-5-yl)propanal  ligand  69  35  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3X5
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
 3X5  O1   O  O     0  -0.368   2.9292   0.1406  -3.6662
 3X5  C24  C  C1    0   0.174   3.7012  -0.6199  -3.1409
 3X5  C23  C  CH1   0  -0.204   3.6152  -1.0509  -1.6939
 3X5  C25  C  CH2   0  -0.532   3.3691  -2.5697  -1.6509
 3X5  C26  C  CR5   0   0.318   3.5596  -3.1549  -0.2964
 3X5  N3   N  NR15  0  -0.623   2.9368  -2.7013   0.8325
 3X5  C28  C  CR15  0   0.071   3.3329  -3.4740   1.8621
 3X5  N2   N  N     0  -0.446   4.1680  -4.4047   1.4743
 3X5  C27  C  CR15  0  -0.276   4.3165  -4.2136   0.1289
 3X5  N1   N  NH1   0  -0.602   2.6202  -0.3583  -0.9147
 3X5  C22  C  CH2   0  -0.275   2.9502   1.0006  -0.5214
 3X5  C21  C  CH1   0  -0.122   2.2142   1.3815   0.7657
 3X5  C20  C  CH2   0  -0.419   2.4969   2.8182   1.1972
 3X5  C19  C  CH1   0  -0.239   1.7680   3.8554   0.3541
 3X5  C18  C  CH2   0  -0.411   2.0359   5.2793   0.8270
 3X5  C17  C  CH2   0  -0.434   1.2597   6.2939  -0.0058
 3X5  C16  C  CH2   0  -0.432  -0.2344   5.9851   0.0002
 3X5  C15  C  CH2   0  -0.418  -0.5118   4.5581  -0.4619
 3X5  C14  C  CH1   0  -0.219   0.2737   3.5439   0.3636
 3X5  C13  C  CH2   0  -0.288   0.0274   2.1283  -0.1423
 3X5  N    N  NT    0  -0.462   0.7763   1.1419   0.6269
 3X5  C    C  C     0   0.530   0.2271   0.0570   1.2073
 3X5  O    O  O     0  -0.501   0.8287  -0.6643   2.0000
 3X5  C1   C  CR6   0  -0.082  -1.1757  -0.3165   0.8443
 3X5  C12  C  CR16  0  -0.240  -1.5384  -0.5716  -0.4747
 3X5  C11  C  CR16  0  -0.299  -2.8037  -1.0456  -0.7775
 3X5  C4   C  CR6   0   0.088  -3.7462  -1.2637   0.2278
 3X5  C3   C  CR16  0  -0.302  -3.3733  -1.0062   1.5484
 3X5  C2   C  CR16  0  -0.256  -2.1003  -0.5562   1.8553
 3X5  C5   C  CR6   0   0.087  -5.0978  -1.7598  -0.0980
 3X5  C10  C  CR16  0  -0.309  -5.7603  -1.3237  -1.2467
 3X5  C9   C  CR16  0  -0.240  -7.0284  -1.7924  -1.5558
 3X5  C8   C  CR16  0  -0.265  -7.6576  -2.7073  -0.7222
 3X5  C7   C  CR16  0  -0.240  -7.0091  -3.1479   0.4240
 3X5  C6   C  CR16  0  -0.308  -5.7416  -2.6778   0.7336
 3X5  H1   H  H     0   0.202   4.5346  -1.0735  -3.7085
 3X5  H2   H  HCH1  0   0.281   4.6049  -0.8638  -1.2599
 3X5  H3   H  HCH2  0   0.263   2.3572  -2.7673  -2.0203
 3X5  H4   H  HCH2  0   0.271   4.0493  -3.0786  -2.3372
 3X5  H5   H  HNR5  0   0.428   2.3385  -1.8857   0.8822
 3X5  H6   H  HCR5  0   0.270   2.9857  -3.3134   2.8713
 3X5  H8   H  HCR5  0   0.247   4.9568  -4.8424  -0.4720
 3X5  H9   H  HNH1  0   0.346   1.7388  -0.3693  -1.4141
 3X5  H11  H  HCH2  0   0.248   4.0190   1.0492  -0.3018
 3X5  H12  H  HCH2  0   0.222   2.7693   1.7304  -1.3188
 3X5  H13  H  HCH1  0   0.268   2.5740   0.7141   1.5461
 3X5  H14  H  HCH2  0   0.234   2.1953   2.9364   2.2430
 3X5  H15  H  HCH2  0   0.239   3.5776   2.9849   1.1655
 3X5  H16  H  HCH1  0   0.215   2.1141   3.7809  -0.6863
 3X5  H17  H  HCH2  0   0.207   1.7428   5.3696   1.8799
 3X5  H18  H  HCH2  0   0.227   3.1086   5.4879   0.7844
 3X5  H19  H  HCH2  0   0.228   1.4380   7.3050   0.3677
 3X5  H20  H  HCH2  0   0.210   1.6295   6.2749  -1.0366
 3X5  H21  H  HCH2  0   0.211  -0.6268   6.1209   1.0138
 3X5  H22  H  HCH2  0   0.229  -0.7699   6.6940  -0.6355
 3X5  H23  H  HCH2  0   0.230  -1.5826   4.3433  -0.4012
 3X5  H24  H  HCH2  0   0.211  -0.2331   4.4565  -1.5174
 3X5  H25  H  HCH1  0   0.220  -0.0775   3.5964   1.4037
 3X5  H26  H  HCH2  0   0.275  -1.0351   1.9058  -0.0825
 3X5  H27  H  HCH2  0   0.231   0.3057   2.0694  -1.2022
 3X5  H28  H  HCR6  0   0.259  -0.8296  -0.4175  -1.2791
 3X5  H29  H  HCR6  0   0.262  -3.0493  -1.2653  -1.8083
 3X5  H30  H  HCR6  0   0.260  -4.0883  -1.1480   2.3488
 3X5  H31  H  HCR6  0   0.264  -1.8334  -0.3740   2.8883
 3X5  H32  H  HCR6  0   0.256  -5.2914  -0.5947  -1.8962
 3X5  H33  H  HCR6  0   0.259  -7.5289  -1.4352  -2.4466
 3X5  H34  H  HCR6  0   0.259  -8.6465  -3.0742  -0.9633
 3X5  H35  H  HCR6  0   0.259  -7.4887  -3.8655   1.0768
 3X5  H36  H  HCR6  0   0.256  -5.2403  -3.0444   1.6209

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
 3X5  C9   C10  aromatic  1.387  0.020  1.387
 3X5  C9   C8   aromatic  1.389  0.020  1.389
 3X5  C10  C5   aromatic  1.396  0.020  1.396
 3X5  C8   C7   aromatic  1.389  0.020  1.389
 3X5  C3   C2   aromatic  1.385  0.020  1.385
 3X5  C3   C4   aromatic  1.396  0.020  1.396
 3X5  C5   C4   single    1.476  0.020  1.476
 3X5  C5   C6   aromatic  1.396  0.020  1.396
 3X5  C7   C6   aromatic  1.387  0.020  1.387
 3X5  N2   C27  aromatic  1.367  0.020  1.367
 3X5  N2   C28  aromatic  1.309  0.020  1.309
 3X5  C2   C1   aromatic  1.391  0.020  1.391
 3X5  C4   C11  aromatic  1.395  0.020  1.395
 3X5  C27  C26  aromatic  1.369  0.020  1.369
 3X5  C28  N3   aromatic  1.347  0.020  1.347
 3X5  O1   C24  double    1.204  0.020  1.204
 3X5  C24  C23  single    1.512  0.020  1.512
 3X5  C1   C    single    1.496  0.020  1.496
 3X5  C1   C12  aromatic  1.391  0.020  1.391
 3X5  C11  C12  aromatic  1.385  0.020  1.385
 3X5  C26  N3   aromatic  1.367  0.020  1.367
 3X5  C26  C25  single    1.488  0.020  1.488
 3X5  C23  C25  single    1.539  0.020  1.539
 3X5  C23  N1   single    1.441  0.020  1.441
 3X5  O    C    double    1.229  0.020  1.229
 3X5  C    N    single    1.347  0.020  1.347
 3X5  N1   C22  single    1.453  0.020  1.453
 3X5  C22  C21  single    1.531  0.020  1.531
 3X5  N    C21  single    1.464  0.020  1.464
 3X5  N    C13  single    1.458  0.020  1.458
 3X5  C21  C20  single    1.527  0.020  1.527
 3X5  C13  C14  single    1.523  0.020  1.523
 3X5  C20  C19  single    1.522  0.020  1.522
 3X5  C14  C19  single    1.526  0.020  1.526
 3X5  C14  C15  single    1.526  0.020  1.526
 3X5  C19  C18  single    1.524  0.020  1.524
 3X5  C15  C16  single    1.525  0.020  1.525
 3X5  C18  C17  single    1.525  0.020  1.525
 3X5  C16  C17  single    1.526  0.020  1.526
 3X5  C24  H1   single    0.930  0.020  1.080
 3X5  C23  H2   single    0.970  0.020  1.090
 3X5  C25  H3   single    0.970  0.020  1.090
 3X5  C25  H4   single    0.970  0.020  1.090
 3X5  N3   H5   single    0.860  0.020  1.020
 3X5  C28  H6   single    0.930  0.020  1.080
 3X5  C27  H8   single    0.930  0.020  1.080
 3X5  N1   H9   single    0.890  0.020  1.040
 3X5  C22  H11  single    0.970  0.020  1.090
 3X5  C22  H12  single    0.970  0.020  1.090
 3X5  C21  H13  single    0.970  0.020  1.090
 3X5  C20  H14  single    0.970  0.020  1.090
 3X5  C20  H15  single    0.970  0.020  1.090
 3X5  C19  H16  single    0.970  0.020  1.090
 3X5  C18  H17  single    0.970  0.020  1.090
 3X5  C18  H18  single    0.970  0.020  1.090
 3X5  C17  H19  single    0.970  0.020  1.090
 3X5  C17  H20  single    0.970  0.020  1.090
 3X5  C16  H21  single    0.970  0.020  1.090
 3X5  C16  H22  single    0.970  0.020  1.090
 3X5  C15  H23  single    0.970  0.020  1.090
 3X5  C15  H24  single    0.970  0.020  1.090
 3X5  C14  H25  single    0.970  0.020  1.090
 3X5  C13  H26  single    0.970  0.020  1.090
 3X5  C13  H27  single    0.970  0.020  1.090
 3X5  C12  H28  single    0.930  0.020  1.080
 3X5  C11  H29  single    0.930  0.020  1.080
 3X5  C3   H30  single    0.930  0.020  1.080
 3X5  C2   H31  single    0.930  0.020  1.080
 3X5  C10  H32  single    0.930  0.020  1.080
 3X5  C9   H33  single    0.930  0.020  1.080
 3X5  C8   H34  single    0.930  0.020  1.080
 3X5  C7   H35  single    0.930  0.020  1.080
 3X5  C6   H36  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
 3X5  H1   C24  C23  114.65  3.000
 3X5  H1   C24  O1   121.23  3.000
 3X5  C23  C24  O1   124.12  3.000
 3X5  H2   C23  N1   109.10  3.000
 3X5  H2   C23  C25  107.55  3.000
 3X5  N1   C23  C25  110.41  3.000
 3X5  H2   C23  C24  106.18  3.000
 3X5  N1   C23  C24  114.81  3.000
 3X5  C25  C23  C24  108.48  3.000
 3X5  H4   C25  H3   106.23  3.000
 3X5  H4   C25  C26  108.00  3.000
 3X5  H3   C25  C26  110.75  3.000
 3X5  H4   C25  C23  110.04  3.000
 3X5  H3   C25  C23  108.44  3.000
 3X5  C26  C25  C23  113.15  3.000
 3X5  C27  C26  N3   104.60  3.000
 3X5  N3   C26  C25  124.27  3.000
 3X5  C27  C26  C25  131.13  3.000
 3X5  H5   N3   C28  126.74  3.000
 3X5  H5   N3   C26  125.24  3.000
 3X5  C28  N3   C26  107.87  3.000
 3X5  H6   C28  N2   126.01  3.000
 3X5  H6   C28  N3   122.33  3.000
 3X5  N2   C28  N3   111.66  3.000
 3X5  C27  N2   C28  105.15  3.000
 3X5  H8   C27  N2   122.05  3.000
 3X5  H8   C27  C26  127.24  3.000
 3X5  N2   C27  C26  110.71  3.000
 3X5  H9   N1   C22  109.96  3.000
 3X5  H9   N1   C23  109.20  3.000
 3X5  C22  N1   C23  116.04  3.000
 3X5  H12  C22  H11  106.15  3.000
 3X5  H12  C22  C21  111.51  3.000
 3X5  H11  C22  C21  106.88  3.000
 3X5  H12  C22  N1   112.86  3.000
 3X5  H11  C22  N1   108.57  3.000
 3X5  C21  C22  N1   110.56  3.000
 3X5  H13  C21  N    107.00  3.000
 3X5  H13  C21  C20  108.26  3.000
 3X5  N    C21  C20  111.26  3.000
 3X5  H13  C21  C22  106.94  3.000
 3X5  C20  C21  C22  112.51  3.000
 3X5  N    C21  C22  110.59  3.000
 3X5  H15  C20  H14  106.46  3.000
 3X5  H15  C20  C19  110.68  3.000
 3X5  H14  C20  C19  108.88  3.000
 3X5  H15  C20  C21  108.55  3.000
 3X5  H14  C20  C21  108.69  3.000
 3X5  C19  C20  C21  113.33  3.000
 3X5  H16  C19  C14  107.48  3.000
 3X5  H16  C19  C18  107.56  3.000
 3X5  C14  C19  C18  111.15  3.000
 3X5  H16  C19  C20  109.10  3.000
 3X5  C18  C19  C20  112.37  3.000
 3X5  C14  C19  C20  109.04  3.000
 3X5  H18  C18  H17  106.49  3.000
 3X5  H18  C18  C17  110.55  3.000
 3X5  H17  C18  C17  109.48  3.000
 3X5  H18  C18  C19  109.79  3.000
 3X5  H17  C18  C19  109.14  3.000
 3X5  C17  C18  C19  111.27  3.000
 3X5  H20  C17  H19  106.41  3.000
 3X5  H20  C17  C16  109.32  3.000
 3X5  H19  C17  C16  110.23  3.000
 3X5  H20  C17  C18  109.31  3.000
 3X5  H19  C17  C18  110.25  3.000
 3X5  C16  C17  C18  111.20  3.000
 3X5  H22  C16  H21  106.40  3.000
 3X5  H22  C16  C15  109.97  3.000
 3X5  H21  C16  C15  109.34  3.000
 3X5  H22  C16  C17  110.27  3.000
 3X5  H21  C16  C17  109.23  3.000
 3X5  C15  C16  C17  111.48  3.000
 3X5  H24  C15  H23  106.50  3.000
 3X5  H24  C15  C14  109.17  3.000
 3X5  H23  C15  C14  110.09  3.000
 3X5  H24  C15  C16  109.40  3.000
 3X5  H23  C15  C16  110.18  3.000
 3X5  C14  C15  C16  111.37  3.000
 3X5  H25  C14  C13  107.88  3.000
 3X5  H25  C14  C15  108.41  3.000
 3X5  C13  C14  C15  110.79  3.000
 3X5  H25  C14  C19  107.99  3.000
 3X5  C15  C14  C19  111.41  3.000
 3X5  C13  C14  C19  110.24  3.000
 3X5  H27  C13  H26  106.85  3.000
 3X5  H27  C13  N    110.06  3.000
 3X5  H26  C13  N    109.54  3.000
 3X5  H27  C13  C14  109.24  3.000
 3X5  H26  C13  C14  109.27  3.000
 3X5  N    C13  C14  111.75  3.000
 3X5  C    N    C13  124.24  3.000
 3X5  C13  N    C21  116.34  3.000
 3X5  C    N    C21  119.41  3.000
 3X5  C1   C    O    117.96  3.000
 3X5  O    C    N    123.42  3.000
 3X5  C1   C    N    118.59  3.000
 3X5  C2   C1   C12  118.96  3.000
 3X5  C12  C1   C    121.34  3.000
 3X5  C2   C1   C    119.33  3.000
 3X5  H28  C12  C11  118.97  3.000
 3X5  H28  C12  C1   120.48  3.000
 3X5  C11  C12  C1   120.55  3.000
 3X5  H29  C11  C4   120.08  3.000
 3X5  H29  C11  C12  119.03  3.000
 3X5  C4   C11  C12  120.88  3.000
 3X5  C5   C4   C3   121.02  3.000
 3X5  C5   C4   C11  120.80  3.000
 3X5  C3   C4   C11  118.18  3.000
 3X5  H30  C3   C2   119.07  3.000
 3X5  H30  C3   C4   119.91  3.000
 3X5  C2   C3   C4   121.01  3.000
 3X5  H31  C2   C3   119.54  3.000
 3X5  H31  C2   C1   120.05  3.000
 3X5  C3   C2   C1   120.40  3.000
 3X5  C6   C5   C10  118.48  3.000
 3X5  C6   C5   C4   120.78  3.000
 3X5  C10  C5   C4   120.74  3.000
 3X5  H32  C10  C9   119.32  3.000
 3X5  H32  C10  C5   119.89  3.000
 3X5  C9   C10  C5   120.78  3.000
 3X5  H33  C9   C8   120.14  3.000
 3X5  H33  C9   C10  119.65  3.000
 3X5  C8   C9   C10  120.21  3.000
 3X5  H34  C8   C7   120.21  3.000
 3X5  H34  C8   C9   120.25  3.000
 3X5  C7   C8   C9   119.54  3.000
 3X5  H35  C7   C6   119.68  3.000
 3X5  H35  C7   C8   120.09  3.000
 3X5  C6   C7   C8   120.24  3.000
 3X5  H36  C6   C7   119.42  3.000
 3X5  H36  C6   C5   119.82  3.000
 3X5  C7   C6   C5   120.75  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
 3X5  CONST_01  C28  N2   C27  C26     0.00   0.0  0
 3X5  CONST_02  N2   C28  N3   C26     0.00   0.0  0
 3X5  CONST_03  C27  N2   C28  N3      0.00   0.0  0
 3X5  CONST_04  N2   C27  C26  N3      0.00   0.0  0
 3X5  CONST_05  C27  C26  N3   C28     0.00   0.0  0
 3X5  CONST_06  C4   C3   C2   C1      0.00   0.0  0
 3X5  CONST_07  C4   C11  C12  C1      0.00   0.0  0
 3X5  CONST_08  C3   C2   C1   C12     0.00   0.0  0
 3X5  CONST_09  C3   C4   C11  C12     0.00   0.0  0
 3X5  CONST_10  C5   C4   C11  C12   180.00   0.0  0
 3X5  CONST_11  C2   C3   C4   C11     0.00   0.0  0
 3X5  CONST_14  C2   C1   C12  C11     0.00   0.0  0
 3X5  CONST_15  C9   C10  C5   C4    180.00   0.0  0
 3X5  CONST_16  C7   C6   C5   C4    180.00   0.0  0
 3X5  CONST_19  C5   C4   C3   C2    180.00   0.0  0
 3X5  CONST_20  C8   C9   C10  C5      0.00   0.0  0
 3X5  CONST_21  C8   C7   C6   C5      0.00   0.0  0
 3X5  CONST_22  C7   C8   C9   C10     0.00   0.0  0
 3X5  CONST_23  C7   C6   C5   C10     0.00   0.0  0
 3X5  CONST_24  C6   C5   C10  C9      0.00   0.0  0
 3X5  CONST_25  C6   C7   C8   C9      0.00   0.0  0
 3X5  CONST_26  N2   C27  C26  C25   180.00   0.0  0
 3X5  CONST_27  C28  N3   C26  C25   180.00   0.0  0
 3X5  CONST_28  C3   C2   C1   C     180.00   0.0  0
 3X5  CONST_29  C11  C12  C1   C     180.00   0.0  0
 3X5  CONST_30  C1   C    N    C21   180.00   0.0  0
 3X5  CONST_31  C1   C    N    C13     0.00   0.0  0
 3X5  CONST_32  H6   C28  N3   C26   180.00   0.0  0
 3X5  CONST_33  H8   C27  C26  N3    180.00   0.0  0
 3X5  CONST_34  H5   N3   C28  N2    180.00   0.0  0
 3X5  CONST_35  H30  C3   C2   C1    180.00   0.0  0
 3X5  CONST_36  H29  C11  C12  C1    180.00   0.0  0
 3X5  CONST_37  H31  C2   C1   C12   180.00   0.0  0
 3X5  CONST_38  H32  C10  C5   C4      0.00   0.0  0
 3X5  CONST_39  H36  C6   C5   C4      0.00   0.0  0
 3X5  CONST_40  H28  C12  C11  C4    180.00   0.0  0
 3X5  CONST_41  H33  C9   C10  C5    180.00   0.0  0
 3X5  CONST_42  H35  C7   C6   C5    180.00   0.0  0
 3X5  CONST_43  H34  C8   C9   C10   180.00   0.0  0
 3X5  CONST_44  O    C    N    C21     0.00   0.0  0
 3X5  CONST_45  O    C    N    C13   180.00   0.0  0
 3X5  Var_01    C14  C13  N    C21   -52.50  30.0  1
 3X5  Var_02    C16  C17  C18  C19    55.58  30.0  1
 3X5  Var_03    C15  C16  C17  C18   -55.06  30.0  1
 3X5  Var_04    C14  C15  C16  C17    54.67  30.0  1
 3X5  Var_05    C2   C1   C    N    -129.64  30.0  3
 3X5  Var_06    C27  C26  C25  C23  -127.82  30.0  3
 3X5  Var_07    C21  C22  N1   C23  -153.36  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
 3X5  chir_01  C23  C24  C25  N1   positiv
 3X5  chir_02  C21  N    C22  C20  negativ
 3X5  chir_03  C19  C18  C14  C20  positiv
 3X5  chir_04  C14  C15  C19  C13  positiv

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
 3X5  plan-1  C25  0.020
 3X5  plan-1  C26  0.020
 3X5  plan-1  N3   0.020
 3X5  plan-1  C28  0.020
 3X5  plan-1  N2   0.020
 3X5  plan-1  C27  0.020
 3X5  plan-1  H5   0.020
 3X5  plan-1  H6   0.020
 3X5  plan-1  H8   0.020
 3X5  plan-2  C    0.020
 3X5  plan-2  C1   0.020
 3X5  plan-2  C12  0.020
 3X5  plan-2  C11  0.020
 3X5  plan-2  C4   0.020
 3X5  plan-2  C3   0.020
 3X5  plan-2  C2   0.020
 3X5  plan-2  C5   0.020
 3X5  plan-2  H28  0.020
 3X5  plan-2  H29  0.020
 3X5  plan-2  H30  0.020
 3X5  plan-2  H31  0.020
 3X5  plan-3  C4   0.020
 3X5  plan-3  C5   0.020
 3X5  plan-3  C10  0.020
 3X5  plan-3  C9   0.020
 3X5  plan-3  C8   0.020
 3X5  plan-3  C7   0.020
 3X5  plan-3  C6   0.020
 3X5  plan-3  H32  0.020
 3X5  plan-3  H33  0.020
 3X5  plan-3  H34  0.020
 3X5  plan-3  H35  0.020
 3X5  plan-3  H36  0.020
 3X5  plan-4  C21  0.020
 3X5  plan-4  C13  0.020
 3X5  plan-4  N    0.020
 3X5  plan-4  C    0.020
 3X5  plan-4  O    0.020
 3X5  plan-4  C1   0.020
 3X5  plan-5  O1   0.020
 3X5  plan-5  C24  0.020
 3X5  plan-5  C23  0.020
 3X5  plan-5  H1   0.020

