# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 14:00:03 2020
#   Inital geometry file: a 167 line input string
#   Ligand name: (2S)-2-({[(3S,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
 3A4  3A4  (2S)-2-({[(3S,4aS,8aR)-2-(biphenyl-4-ylcarbonyl)decahydroisoquinolin-3-yl]methyl}amino)-3-(1H-imidazol-5-yl)propanal  ligand  69  35  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_3A4
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
 3A4  O1   O  O     0  -0.369  -4.4448  -1.3352  -3.4607
 3A4  C24  C  C1    0   0.173  -4.6756  -2.0807  -2.5434
 3A4  C23  C  CH1   0  -0.203  -4.4737  -1.7353  -1.0847
 3A4  C25  C  CH2   0  -0.532  -5.8570  -1.7473  -0.4063
 3A4  C26  C  CR5   0   0.316  -5.7790  -1.7142   1.0785
 3A4  N3   N  NR15  0  -0.605  -5.0273  -0.8076   1.7696
 3A4  C28  C  CR15  0   0.077  -5.1909  -1.0474   3.0850
 3A4  N2   N  N     0  -0.446  -6.0104  -2.0472   3.2913
 3A4  C27  C  CR15  0  -0.276  -6.3823  -2.4723   2.0456
 3A4  N1   N  NH1   0  -0.614  -3.7862  -0.4907  -0.8335
 3A4  C22  C  CH2   0  -0.289  -2.3601  -0.5060  -1.1465
 3A4  C21  C  CH1   0  -0.085  -1.6774   0.6391  -0.3998
 3A4  C20  C  CH2   0  -0.411  -1.9609   2.0235  -0.9781
 3A4  C19  C  CH1   0  -0.223  -1.4182   3.1132  -0.0571
 3A4  C18  C  CH2   0  -0.415  -1.5965   4.5166  -0.6268
 3A4  C17  C  CH2   0  -0.433  -1.0857   5.5753   0.3463
 3A4  C16  C  CH2   0  -0.431   0.3645   5.3163   0.7442
 3A4  C15  C  CH2   0  -0.419   0.5565   3.9027   1.2865
 3A4  C14  C  CH1   0  -0.211   0.0486   2.8612   0.2958
 3A4  C13  C  CH2   0  -0.321   0.2516   1.4384   0.8088
 3A4  N    N  NT    0  -0.464  -0.2353   0.4746  -0.1775
 3A4  C    C  C     0   0.515   0.5903  -0.0087  -1.1374
 3A4  O    O  O     0  -0.474   0.2297  -0.3025  -2.2684
 3A4  C1   C  CR6   0  -0.072   2.0143  -0.2606  -0.7514
 3A4  C12  C  CR16  0  -0.244   2.3427  -0.9588   0.4076
 3A4  C11  C  CR16  0  -0.303   3.6607  -1.2815   0.6821
 3A4  C4   C  CR6   0   0.093   4.6885  -0.8999  -0.1826
 3A4  C3   C  CR16  0  -0.304   4.3495  -0.1956  -1.3397
 3A4  C2   C  CR16  0  -0.258   3.0292   0.1051  -1.6293
 3A4  C5   C  CR6   0   0.091   6.0941  -1.2392   0.1160
 3A4  C10  C  CR16  0  -0.311   6.9873  -1.5518  -0.9107
 3A4  C9   C  CR16  0  -0.239   8.3073  -1.8731  -0.6310
 3A4  C8   C  CR16  0  -0.265   8.7601  -1.8889   0.6818
 3A4  C7   C  CR16  0  -0.240   7.8812  -1.5806   1.7120
 3A4  C6   C  CR16  0  -0.311   6.5615  -1.2586   1.4317
 3A4  H1   H  H     0   0.203  -5.0838  -3.0933  -2.7190
 3A4  H2   H  HCH1  0   0.280  -3.8886  -2.5567  -0.6530
 3A4  H3   H  HCH2  0   0.266  -6.4346  -0.8964  -0.7829
 3A4  H4   H  HCH2  0   0.272  -6.4051  -2.6446  -0.6997
 3A4  H5   H  HNR5  0   0.413  -4.4063  -0.1471   1.3202
 3A4  H6   H  HCR5  0   0.271  -4.6907  -0.4676   3.8456
 3A4  H8   H  HCR5  0   0.248  -7.0638  -3.2978   1.9027
 3A4  H9   H  HNH1  0   0.356  -4.2456   0.2538  -1.3459
 3A4  H11  H  HCH2  0   0.239  -1.9520  -1.4540  -0.7869
 3A4  H12  H  HCH2  0   0.233  -2.1698  -0.4514  -2.2179
 3A4  H13  H  HCH1  0   0.240  -2.1040   0.6082   0.6098
 3A4  H14  H  HCH2  0   0.226  -1.5189   2.1024  -1.9768
 3A4  H15  H  HCH2  0   0.233  -3.0395   2.1623  -1.0985
 3A4  H16  H  HCH1  0   0.210  -1.9939   3.0630   0.8793
 3A4  H17  H  HCH2  0   0.208  -1.0538   4.5951  -1.5760
 3A4  H18  H  HCH2  0   0.226  -2.6514   4.6927  -0.8568
 3A4  H19  H  HCH2  0   0.228  -1.1835   6.5715  -0.0917
 3A4  H20  H  HCH2  0   0.210  -1.7142   5.5681   1.2433
 3A4  H21  H  HCH2  0   0.211   1.0093   5.4537  -0.1302
 3A4  H22  H  HCH2  0   0.228   0.6901   6.0493   1.4863
 3A4  H23  H  HCH2  0   0.229   1.6136   3.7246   1.5047
 3A4  H24  H  HCH2  0   0.211   0.0202   3.7951   2.2366
 3A4  H25  H  HCH1  0   0.215   0.6430   2.9534  -0.6255
 3A4  H26  H  HCH2  0   0.272   1.3046   1.2690   1.0226
 3A4  H27  H  HCH2  0   0.242  -0.2928   1.2817   1.7446
 3A4  H28  H  HCR6  0   0.266   1.5636  -1.2694   1.0929
 3A4  H29  H  HCR6  0   0.259   3.8880  -1.8555   1.5714
 3A4  H30  H  HCR6  0   0.258   5.1256   0.1322  -2.0197
 3A4  H31  H  HCR6  0   0.261   2.7907   0.6444  -2.5371
 3A4  H32  H  HCR6  0   0.256   6.6460  -1.5649  -1.9385
 3A4  H33  H  HCR6  0   0.259   8.9813  -2.1181  -1.4417
 3A4  H34  H  HCR6  0   0.259   9.7897  -2.1397   0.9008
 3A4  H35  H  HCR6  0   0.259   8.2241  -1.5849   2.7385
 3A4  H36  H  HCR6  0   0.256   5.8952  -1.0026   2.2464

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
 3A4  C7   C6   aromatic  1.387  0.020  1.387
 3A4  C7   C8   aromatic  1.389  0.020  1.389
 3A4  C6   C5   aromatic  1.396  0.020  1.396
 3A4  C8   C9   aromatic  1.389  0.020  1.389
 3A4  C11  C12  aromatic  1.384  0.020  1.384
 3A4  C11  C4   aromatic  1.396  0.020  1.396
 3A4  C5   C4   single    1.476  0.020  1.476
 3A4  C5   C10  aromatic  1.396  0.020  1.396
 3A4  C9   C10  aromatic  1.387  0.020  1.387
 3A4  N2   C27  aromatic  1.368  0.020  1.368
 3A4  N2   C28  aromatic  1.309  0.020  1.309
 3A4  C12  C1   aromatic  1.392  0.020  1.392
 3A4  C4   C3   aromatic  1.396  0.020  1.396
 3A4  C27  C26  aromatic  1.369  0.020  1.369
 3A4  C28  N3   aromatic  1.347  0.020  1.347
 3A4  C24  O1   double    1.204  0.020  1.204
 3A4  C24  C23  single    1.513  0.020  1.513
 3A4  C1   C2   aromatic  1.391  0.020  1.391
 3A4  C1   C    single    1.497  0.020  1.497
 3A4  C3   C2   aromatic  1.385  0.020  1.385
 3A4  C26  N3   aromatic  1.365  0.020  1.365
 3A4  C26  C25  single    1.487  0.020  1.487
 3A4  C23  C25  single    1.541  0.020  1.541
 3A4  C23  N1   single    1.444  0.020  1.444
 3A4  O    C    double    1.223  0.020  1.223
 3A4  C    N    single    1.355  0.020  1.355
 3A4  C22  N1   single    1.460  0.020  1.460
 3A4  C22  C21  single    1.528  0.020  1.528
 3A4  N    C21  single    1.468  0.020  1.468
 3A4  N    C13  single    1.462  0.020  1.462
 3A4  C21  C20  single    1.527  0.020  1.527
 3A4  C13  C14  single    1.526  0.020  1.526
 3A4  C20  C19  single    1.527  0.020  1.527
 3A4  C14  C19  single    1.530  0.020  1.530
 3A4  C14  C15  single    1.525  0.020  1.525
 3A4  C19  C18  single    1.525  0.020  1.525
 3A4  C15  C16  single    1.526  0.020  1.526
 3A4  C18  C17  single    1.526  0.020  1.526
 3A4  C16  C17  single    1.526  0.020  1.526
 3A4  C24  H1   single    0.930  0.020  1.080
 3A4  C23  H2   single    0.970  0.020  1.090
 3A4  C25  H3   single    0.970  0.020  1.090
 3A4  C25  H4   single    0.970  0.020  1.090
 3A4  N3   H5   single    0.860  0.020  1.020
 3A4  C28  H6   single    0.930  0.020  1.080
 3A4  C27  H8   single    0.930  0.020  1.080
 3A4  N1   H9   single    0.890  0.020  1.040
 3A4  C22  H11  single    0.970  0.020  1.090
 3A4  C22  H12  single    0.970  0.020  1.090
 3A4  C21  H13  single    0.970  0.020  1.090
 3A4  C20  H14  single    0.970  0.020  1.090
 3A4  C20  H15  single    0.970  0.020  1.090
 3A4  C19  H16  single    0.970  0.020  1.090
 3A4  C18  H17  single    0.970  0.020  1.090
 3A4  C18  H18  single    0.970  0.020  1.090
 3A4  C17  H19  single    0.970  0.020  1.090
 3A4  C17  H20  single    0.970  0.020  1.090
 3A4  C16  H21  single    0.970  0.020  1.090
 3A4  C16  H22  single    0.970  0.020  1.090
 3A4  C15  H23  single    0.970  0.020  1.090
 3A4  C15  H24  single    0.970  0.020  1.090
 3A4  C14  H25  single    0.970  0.020  1.090
 3A4  C13  H26  single    0.970  0.020  1.090
 3A4  C13  H27  single    0.970  0.020  1.090
 3A4  C12  H28  single    0.930  0.020  1.080
 3A4  C11  H29  single    0.930  0.020  1.080
 3A4  C3   H30  single    0.930  0.020  1.080
 3A4  C2   H31  single    0.930  0.020  1.080
 3A4  C10  H32  single    0.930  0.020  1.080
 3A4  C9   H33  single    0.930  0.020  1.080
 3A4  C8   H34  single    0.930  0.020  1.080
 3A4  C7   H35  single    0.930  0.020  1.080
 3A4  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
 3A4  H1   C24  C23  114.30  3.000
 3A4  H1   C24  O1   121.11  3.000
 3A4  C23  C24  O1   124.58  3.000
 3A4  H2   C23  N1   108.85  3.000
 3A4  H2   C23  C25  107.44  3.000
 3A4  N1   C23  C25  110.95  3.000
 3A4  H2   C23  C24  106.24  3.000
 3A4  N1   C23  C24  115.35  3.000
 3A4  C25  C23  C24  107.64  3.000
 3A4  H4   C25  H3   106.35  3.000
 3A4  H4   C25  C26  108.24  3.000
 3A4  H3   C25  C26  110.71  3.000
 3A4  H4   C25  C23  109.80  3.000
 3A4  H3   C25  C23  108.42  3.000
 3A4  C26  C25  C23  113.10  3.000
 3A4  C27  C26  N3   104.64  3.000
 3A4  N3   C26  C25  123.29  3.000
 3A4  C27  C26  C25  132.05  3.000
 3A4  H5   N3   C28  128.64  3.000
 3A4  H5   N3   C26  123.13  3.000
 3A4  C28  N3   C26  108.01  3.000
 3A4  H6   C28  N2   126.11  3.000
 3A4  H6   C28  N3   122.43  3.000
 3A4  N2   C28  N3   111.46  3.000
 3A4  C27  N2   C28  105.31  3.000
 3A4  H8   C27  N2   121.98  3.000
 3A4  H8   C27  C26  127.45  3.000
 3A4  N2   C27  C26  110.57  3.000
 3A4  H9   N1   C22  110.00  3.000
 3A4  H9   N1   C23  109.23  3.000
 3A4  C22  N1   C23  114.75  3.000
 3A4  H12  C22  H11  107.57  3.000
 3A4  H12  C22  C21  111.40  3.000
 3A4  H11  C22  C21  108.80  3.000
 3A4  H12  C22  N1   112.39  3.000
 3A4  H11  C22  N1   107.66  3.000
 3A4  C21  C22  N1   108.89  3.000
 3A4  H13  C21  N    103.86  3.000
 3A4  H13  C21  C20  107.58  3.000
 3A4  N    C21  C20  109.95  3.000
 3A4  H13  C21  C22  104.77  3.000
 3A4  C20  C21  C22  114.30  3.000
 3A4  N    C21  C22  115.39  3.000
 3A4  H15  C20  H14  106.76  3.000
 3A4  H15  C20  C19  109.04  3.000
 3A4  H14  C20  C19  110.81  3.000
 3A4  H15  C20  C21  109.86  3.000
 3A4  H14  C20  C21  109.63  3.000
 3A4  C19  C20  C21  110.66  3.000
 3A4  H16  C19  C14  107.33  3.000
 3A4  H16  C19  C18  107.38  3.000
 3A4  C14  C19  C18  110.48  3.000
 3A4  H16  C19  C20  107.15  3.000
 3A4  C18  C19  C20  112.96  3.000
 3A4  C14  C19  C20  111.25  3.000
 3A4  H18  C18  H17  106.49  3.000
 3A4  H18  C18  C17  110.19  3.000
 3A4  H17  C18  C17  109.68  3.000
 3A4  H18  C18  C19  109.84  3.000
 3A4  H17  C18  C19  109.36  3.000
 3A4  C17  C18  C19  111.17  3.000
 3A4  H20  C17  H19  106.43  3.000
 3A4  H20  C17  C16  109.31  3.000
 3A4  H19  C17  C16  110.14  3.000
 3A4  H20  C17  C18  109.00  3.000
 3A4  H19  C17  C18  110.30  3.000
 3A4  C16  C17  C18  111.51  3.000
 3A4  H22  C16  H21  106.42  3.000
 3A4  H22  C16  C15  110.03  3.000
 3A4  H21  C16  C15  109.02  3.000
 3A4  H22  C16  C17  110.27  3.000
 3A4  H21  C16  C17  109.28  3.000
 3A4  C15  C16  C17  111.68  3.000
 3A4  H24  C15  H23  106.48  3.000
 3A4  H24  C15  C14  109.46  3.000
 3A4  H23  C15  C14  109.90  3.000
 3A4  H24  C15  C16  109.71  3.000
 3A4  H23  C15  C16  110.07  3.000
 3A4  C14  C15  C16  111.10  3.000
 3A4  H25  C14  C13  106.72  3.000
 3A4  H25  C14  C15  107.87  3.000
 3A4  C13  C14  C15  111.98  3.000
 3A4  H25  C14  C19  108.12  3.000
 3A4  C15  C14  C19  110.90  3.000
 3A4  C13  C14  C19  111.03  3.000
 3A4  H27  C13  H26  106.93  3.000
 3A4  H27  C13  N    108.47  3.000
 3A4  H26  C13  N    110.62  3.000
 3A4  H27  C13  C14  110.79  3.000
 3A4  H26  C13  C14  109.88  3.000
 3A4  N    C13  C14  110.09  3.000
 3A4  C    N    C13  120.66  3.000
 3A4  C13  N    C21  110.81  3.000
 3A4  C    N    C21  122.07  3.000
 3A4  C1   C    O    118.60  3.000
 3A4  O    C    N    124.13  3.000
 3A4  C1   C    N    117.19  3.000
 3A4  C2   C1   C12  119.03  3.000
 3A4  C2   C1   C    119.15  3.000
 3A4  C12  C1   C    121.56  3.000
 3A4  H28  C12  C11  119.51  3.000
 3A4  H28  C12  C1   120.06  3.000
 3A4  C11  C12  C1   120.42  3.000
 3A4  H29  C11  C4   119.94  3.000
 3A4  H29  C11  C12  119.10  3.000
 3A4  C4   C11  C12  120.95  3.000
 3A4  C5   C4   C3   120.97  3.000
 3A4  C3   C4   C11  118.18  3.000
 3A4  C5   C4   C11  120.84  3.000
 3A4  H30  C3   C2   119.10  3.000
 3A4  H30  C3   C4   119.95  3.000
 3A4  C2   C3   C4   120.95  3.000
 3A4  H31  C2   C3   119.58  3.000
 3A4  H31  C2   C1   119.97  3.000
 3A4  C3   C2   C1   120.43  3.000
 3A4  C6   C5   C10  118.40  3.000
 3A4  C10  C5   C4   120.78  3.000
 3A4  C6   C5   C4   120.82  3.000
 3A4  H32  C10  C9   119.24  3.000
 3A4  H32  C10  C5   119.93  3.000
 3A4  C9   C10  C5   120.82  3.000
 3A4  H33  C9   C8   120.16  3.000
 3A4  H33  C9   C10  119.61  3.000
 3A4  C8   C9   C10  120.23  3.000
 3A4  H34  C8   C7   120.23  3.000
 3A4  H34  C8   C9   120.28  3.000
 3A4  C7   C8   C9   119.49  3.000
 3A4  H35  C7   C6   119.60  3.000
 3A4  H35  C7   C8   120.15  3.000
 3A4  C6   C7   C8   120.25  3.000
 3A4  H36  C6   C7   119.22  3.000
 3A4  H36  C6   C5   119.97  3.000
 3A4  C7   C6   C5   120.80  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
 3A4  CONST_01  C28  N2   C27  C26     0.00   0.0  0
 3A4  CONST_02  N2   C28  N3   C26     0.00   0.0  0
 3A4  CONST_03  C27  N2   C28  N3      0.00   0.0  0
 3A4  CONST_04  N2   C27  C26  N3      0.00   0.0  0
 3A4  CONST_05  C27  C26  N3   C28     0.00   0.0  0
 3A4  CONST_06  C4   C11  C12  C1      0.00   0.0  0
 3A4  CONST_07  C4   C3   C2   C1      0.00   0.0  0
 3A4  CONST_08  C5   C4   C11  C12   180.00   0.0  0
 3A4  CONST_09  C3   C4   C11  C12     0.00   0.0  0
 3A4  CONST_10  C3   C2   C1   C12     0.00   0.0  0
 3A4  CONST_11  C2   C1   C12  C11     0.00   0.0  0
 3A4  CONST_14  C2   C3   C4   C11     0.00   0.0  0
 3A4  CONST_15  C7   C6   C5   C4    180.00   0.0  0
 3A4  CONST_16  C9   C10  C5   C4    180.00   0.0  0
 3A4  CONST_19  C5   C4   C3   C2    180.00   0.0  0
 3A4  CONST_20  C8   C7   C6   C5      0.00   0.0  0
 3A4  CONST_21  C8   C9   C10  C5      0.00   0.0  0
 3A4  CONST_22  C7   C6   C5   C10     0.00   0.0  0
 3A4  CONST_23  C7   C8   C9   C10     0.00   0.0  0
 3A4  CONST_24  C6   C7   C8   C9      0.00   0.0  0
 3A4  CONST_25  C6   C5   C10  C9      0.00   0.0  0
 3A4  CONST_26  N2   C27  C26  C25   180.00   0.0  0
 3A4  CONST_27  C28  N3   C26  C25   180.00   0.0  0
 3A4  CONST_28  C11  C12  C1   C     180.00   0.0  0
 3A4  CONST_29  C3   C2   C1   C     180.00   0.0  0
 3A4  CONST_30  C1   C    N    C21   180.00   0.0  0
 3A4  CONST_32  H6   C28  N3   C26   180.00   0.0  0
 3A4  CONST_33  H8   C27  C26  N3    180.00   0.0  0
 3A4  CONST_34  H5   N3   C28  N2    180.00   0.0  0
 3A4  CONST_35  H29  C11  C12  C1    180.00   0.0  0
 3A4  CONST_36  H30  C3   C2   C1    180.00   0.0  0
 3A4  CONST_37  H31  C2   C1   C12   180.00   0.0  0
 3A4  CONST_38  H28  C12  C11  C4    180.00   0.0  0
 3A4  CONST_39  H36  C6   C5   C4      0.00   0.0  0
 3A4  CONST_40  H32  C10  C5   C4      0.00   0.0  0
 3A4  CONST_41  H35  C7   C6   C5    180.00   0.0  0
 3A4  CONST_42  H33  C9   C10  C5    180.00   0.0  0
 3A4  CONST_43  H34  C8   C9   C10   180.00   0.0  0
 3A4  CONST_44  O    C    N    C21     0.00   0.0  0
 3A4  Var_01    C14  C13  N    C21   -62.30  30.0  1
 3A4  Var_02    C16  C17  C18  C19    55.05  30.0  1
 3A4  Var_03    C15  C16  C17  C18   -53.90  30.0  1
 3A4  Var_04    C14  C15  C16  C17    54.53  30.0  1
 3A4  Var_05    C12  C1   C    N      48.09  30.0  2
 3A4  Var_06    C27  C26  C25  C23  -131.03  30.0  3
 3A4  Var_07    C21  C22  N1   C23  -160.15  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
 3A4  chir_01  C23  C24  C25  N1   positiv
 3A4  chir_02  C21  N    C22  C20  positiv
 3A4  chir_03  C19  C18  C14  C20  positiv
 3A4  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
 3A4  plan-1  C25  0.020
 3A4  plan-1  C26  0.020
 3A4  plan-1  N3   0.020
 3A4  plan-1  C28  0.020
 3A4  plan-1  N2   0.020
 3A4  plan-1  C27  0.020
 3A4  plan-1  H5   0.020
 3A4  plan-1  H6   0.020
 3A4  plan-1  H8   0.020
 3A4  plan-2  C    0.020
 3A4  plan-2  C1   0.020
 3A4  plan-2  C12  0.020
 3A4  plan-2  C11  0.020
 3A4  plan-2  C4   0.020
 3A4  plan-2  C3   0.020
 3A4  plan-2  C2   0.020
 3A4  plan-2  C5   0.020
 3A4  plan-2  H28  0.020
 3A4  plan-2  H29  0.020
 3A4  plan-2  H30  0.020
 3A4  plan-2  H31  0.020
 3A4  plan-3  C4   0.020
 3A4  plan-3  C5   0.020
 3A4  plan-3  C10  0.020
 3A4  plan-3  C9   0.020
 3A4  plan-3  C8   0.020
 3A4  plan-3  C7   0.020
 3A4  plan-3  C6   0.020
 3A4  plan-3  H32  0.020
 3A4  plan-3  H33  0.020
 3A4  plan-3  H34  0.020
 3A4  plan-3  H35  0.020
 3A4  plan-3  H36  0.020
 3A4  plan-4  C21  0.020
 3A4  plan-4  C13  0.020
 3A4  plan-4  N    0.020
 3A4  plan-4  C    0.020
 3A4  plan-4  O    0.020
 3A4  plan-4  C1   0.020
 3A4  plan-5  O1   0.020
 3A4  plan-5  C24  0.020
 3A4  plan-5  C23  0.020
 3A4  plan-5  H1   0.020

