# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 18:34:44 2020
#   Inital geometry file: a 183 line input string
#   Ligand name: 1-(3-hydroxypropyl)-2-{(1E,3E,5E)-5-[1-(3-hydroxypropyl)-3,3-dimethyl-1,3-dihydro-2H-indol-2-ylidene]penta-1,3-dien-1-yl}-3,3-dimethyl-3H-indolium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)C(=C/C=C/C=C/C2=[N+](CCCO)c3ccccc3C2(C)C)\N(CCCO)c4ccccc14
#
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
 5CY  5CY  1-(3-hydroxypropyl)-2-{(1E,3E,5E)-5-[1-(3-hydroxypropyl)-3,3-dimethyl-1,3-dihydro-2H-indol-2-ylidene]penta-1,3-dien-1-yl}-3,3-dimethyl-3H-indolium  ligand  74  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_5CY
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
 5CY  N1   N  NR5   0  -0.577  -4.8657   0.3737  -0.4447
 5CY  O1   O  OH1   0  -0.670  -5.2274   5.1063   0.5712
 5CY  C10  C  CR5   0   0.547  -3.6938  -0.2243  -0.1829
 5CY  C11  C  CH2   0  -0.356  -5.0283   1.7186  -0.9624
 5CY  C12  C  CH2   0  -0.474  -5.0517   2.7764   0.1328
 5CY  C13  C  CH2   0  -0.139  -5.2109   4.1592  -0.4715
 5CY  C14  C  CR56  0   0.401  -5.9487  -0.4627  -0.1559
 5CY  C15  C  CR16  0  -0.323  -7.3016  -0.1946  -0.2627
 5CY  C16  C  CR16  0  -0.262  -8.1792  -1.2190   0.0815
 5CY  C17  C  CR16  0  -0.255  -7.7114  -2.4547   0.5124
 5CY  C18  C  CR16  0  -0.335  -6.3422  -2.6968   0.6142
 5CY  C19  C  CR56  0   0.124  -5.4656  -1.6863   0.2794
 5CY  O2   O  OH1   0  -0.670   5.6615   4.7277   1.3125
 5CY  C2   C  CR5   0  -0.310   3.8835  -1.7549   0.0595
 5CY  N2   N  NR5   1  -0.576   4.8233   0.3121  -0.4864
 5CY  C20  C  CR5   0  -0.310  -3.9597  -1.6493   0.2898
 5CY  C21  C  CH3   0  -0.627  -3.4343  -1.8827   1.7119
 5CY  C22  C  CH3   0  -0.630  -3.4055  -2.6897  -0.6947
 5CY  C23  C  CH2   0  -0.356   5.0268   1.7151  -0.7903
 5CY  C24  C  CH2   0  -0.472   5.2247   2.5493   0.4699
 5CY  C25  C  CH2   0  -0.139   5.4572   4.0066   0.1191
 5CY  C26  C  CR56  0   0.399   5.8898  -0.5789  -0.3293
 5CY  C27  C  CR16  0  -0.321   7.2455  -0.3352  -0.4586
 5CY  C28  C  CR16  0  -0.263   8.1042  -1.4114  -0.2536
 5CY  C29  C  CR16  0  -0.255   7.6157  -2.6728   0.0660
 5CY  C3   C  CH3   0  -0.629   3.2652  -2.6801  -0.9978
 5CY  C30  C  CR16  0  -0.335   6.2443  -2.8904   0.1905
 5CY  C31  C  CR56  0   0.125   5.3865  -1.8293  -0.0087
 5CY  C4   C  CR5   0   0.545   3.6422  -0.2832  -0.2620
 5CY  C5   C  C1    0  -0.428   2.4343   0.3954  -0.3300
 5CY  C6   C  C1    0  -0.189   1.1820  -0.1845  -0.1636
 5CY  C7   C  C1    0  -0.265  -0.0204   0.4957  -0.2977
 5CY  C8   C  C1    0  -0.191  -1.2308  -0.1669  -0.1476
 5CY  C9   C  C1    0  -0.429  -2.4760   0.4239  -0.3274
 5CY  H1   H  HCH3  0   0.249   3.8652  -1.4621   2.2207
 5CY  H2   H  HCH3  0   0.247   2.3233  -2.0271   1.5737
 5CY  H3   H  HCH3  0   0.253   3.6807  -3.1382   1.7029
 5CY  H4   H  HOH1  0   0.456  -5.2960   5.9815   0.1793
 5CY  H5   H  HCH2  0   0.283  -4.2277   1.9081  -1.6780
 5CY  H6   H  HCH2  0   0.286  -5.9543   1.7396  -1.5373
 5CY  H7   H  HCH2  0   0.248  -5.8769   2.5777   0.8219
 5CY  H8   H  HCH2  0   0.246  -4.1260   2.7326   0.7130
 5CY  H9   H  HCH2  0   0.198  -6.1370   4.1925  -1.0614
 5CY  H10  H  HCH2  0   0.198  -4.3851   4.3438  -1.1717
 5CY  H11  H  HCR6  0   0.276  -7.6798   0.7625  -0.5954
 5CY  H12  H  HCR6  0   0.266  -9.2445  -1.0440   0.0113
 5CY  H13  H  HCR6  0   0.262  -8.4152  -3.2339   0.7726
 5CY  H14  H  HCR6  0   0.259  -5.9817  -3.6609   0.9512
 5CY  H15  H  HOH1  0   0.455   5.8033   5.6504   1.0833
 5CY  H16  H  HCH3  0   0.249  -3.8307  -1.1421   2.4062
 5CY  H17  H  HCH3  0   0.252  -3.7421  -2.8699   2.0578
 5CY  H18  H  HCH3  0   0.245  -2.3470  -1.8441   1.7573
 5CY  H19  H  HCH3  0   0.247  -2.3172  -2.7087  -0.7019
 5CY  H20  H  HCH3  0   0.254  -3.7487  -3.6817  -0.4005
 5CY  H21  H  HCH3  0   0.251  -3.7491  -2.4978  -1.7108
 5CY  H22  H  HCH2  0   0.285   5.8963   1.7896  -1.4435
 5CY  H23  H  HCH2  0   0.285   4.1806   2.0742  -1.3743
 5CY  H24  H  HCH2  0   0.247   4.3469   2.4570   1.1150
 5CY  H25  H  HCH2  0   0.246   6.0814   2.1655   1.0297
 5CY  H26  H  HCH2  0   0.198   4.5916   4.3884  -0.4381
 5CY  H27  H  HCH2  0   0.198   6.3236   4.0836  -0.5514
 5CY  H28  H  HCR6  0   0.275   7.6399   0.6404  -0.7091
 5CY  H29  H  HCR6  0   0.266   9.1711  -1.2575  -0.3447
 5CY  H30  H  HCR6  0   0.262   8.3057  -3.4913   0.2207
 5CY  H31  H  HCH3  0   0.247   2.1775  -2.6607  -0.9744
 5CY  H32  H  HCH3  0   0.251   3.5890  -2.4063  -2.0014
 5CY  H33  H  HCH3  0   0.253   3.5785  -3.7071  -0.8086
 5CY  H34  H  HCR6  0   0.260   5.8679  -3.8746   0.4409
 5CY  H36  H  H     0   0.269   2.4540   1.4566  -0.5484
 5CY  H37  H  H     0   0.262   1.1074  -1.2398   0.0700
 5CY  H38  H  H     0   0.258  -0.0144   1.5520  -0.5463
 5CY  H39  H  H     0   0.264  -1.1710  -1.2171   0.1125
 5CY  H40  H  H     0   0.270  -2.4837   1.4712  -0.6063
 5CY  C1   C  CH3   0  -0.628   3.4044  -2.1088   1.4742

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
 5CY  C11  C12  single    1.523  0.020  1.523
 5CY  C11  N1   single    1.450  0.020  1.450
 5CY  C12  C13  single    1.518  0.020  1.518
 5CY  C15  C16  aromatic  1.392  0.020  1.392
 5CY  C15  C14  aromatic  1.383  0.020  1.383
 5CY  C13  O1   single    1.409  0.020  1.409
 5CY  C16  C17  aromatic  1.390  0.020  1.390
 5CY  N1   C14  single    1.399  0.020  1.399
 5CY  N1   C10  single    1.341  0.020  1.341
 5CY  C14  C19  aromatic  1.386  0.020  1.386
 5CY  C17  C18  aromatic  1.394  0.020  1.394
 5CY  C9   C10  double    1.387  0.020  1.387
 5CY  C9   C8   single    1.390  0.020  1.390
 5CY  C10  C20  single    1.525  0.020  1.525
 5CY  C19  C18  aromatic  1.379  0.020  1.379
 5CY  C19  C20  single    1.506  0.020  1.506
 5CY  C7   C8   double    1.388  0.020  1.388
 5CY  C7   C6   single    1.388  0.020  1.388
 5CY  C21  C20  single    1.534  0.020  1.534
 5CY  C23  C24  single    1.524  0.020  1.524
 5CY  C23  N2   single    1.450  0.020  1.450
 5CY  C20  C22  single    1.536  0.020  1.536
 5CY  C24  C25  single    1.517  0.020  1.517
 5CY  O2   C25  single    1.409  0.020  1.409
 5CY  C5   C6   double    1.390  0.020  1.390
 5CY  C5   C4   single    1.387  0.020  1.387
 5CY  N2   C4   double    1.342  0.020  1.342
 5CY  N2   C26  single    1.399  0.020  1.399
 5CY  C4   C2   single    1.526  0.020  1.526
 5CY  C26  C27  aromatic  1.383  0.020  1.383
 5CY  C26  C31  aromatic  1.386  0.020  1.386
 5CY  C27  C28  aromatic  1.392  0.020  1.392
 5CY  C1   C2   single    1.535  0.020  1.535
 5CY  C2   C31  single    1.506  0.020  1.506
 5CY  C2   C3   single    1.535  0.020  1.535
 5CY  C31  C30  aromatic  1.379  0.020  1.379
 5CY  C28  C29  aromatic  1.390  0.020  1.390
 5CY  C30  C29  aromatic  1.394  0.020  1.394
 5CY  C1   H1   single    0.970  0.020  1.090
 5CY  C1   H2   single    0.970  0.020  1.090
 5CY  C1   H3   single    0.970  0.020  1.090
 5CY  O1   H4   single    0.850  0.020  0.980
 5CY  C11  H5   single    0.970  0.020  1.090
 5CY  C11  H6   single    0.970  0.020  1.090
 5CY  C12  H7   single    0.970  0.020  1.090
 5CY  C12  H8   single    0.970  0.020  1.090
 5CY  C13  H9   single    0.970  0.020  1.090
 5CY  C13  H10  single    0.970  0.020  1.090
 5CY  C15  H11  single    0.930  0.020  1.080
 5CY  C16  H12  single    0.930  0.020  1.080
 5CY  C17  H13  single    0.930  0.020  1.080
 5CY  C18  H14  single    0.930  0.020  1.080
 5CY  O2   H15  single    0.850  0.020  0.980
 5CY  C21  H16  single    0.970  0.020  1.090
 5CY  C21  H17  single    0.970  0.020  1.090
 5CY  C21  H18  single    0.970  0.020  1.090
 5CY  C22  H19  single    0.970  0.020  1.090
 5CY  C22  H20  single    0.970  0.020  1.090
 5CY  C22  H21  single    0.970  0.020  1.090
 5CY  C23  H22  single    0.970  0.020  1.090
 5CY  C23  H23  single    0.970  0.020  1.090
 5CY  C24  H24  single    0.970  0.020  1.090
 5CY  C24  H25  single    0.970  0.020  1.090
 5CY  C25  H26  single    0.970  0.020  1.090
 5CY  C25  H27  single    0.970  0.020  1.090
 5CY  C27  H28  single    0.930  0.020  1.080
 5CY  C28  H29  single    0.930  0.020  1.080
 5CY  C29  H30  single    0.930  0.020  1.080
 5CY  C3   H31  single    0.970  0.020  1.090
 5CY  C3   H32  single    0.970  0.020  1.090
 5CY  C3   H33  single    0.970  0.020  1.090
 5CY  C30  H34  single    0.930  0.020  1.080
 5CY  C5   H36  single    0.930  0.020  1.080
 5CY  C6   H37  single    0.930  0.020  1.080
 5CY  C7   H38  single    0.930  0.020  1.080
 5CY  C8   H39  single    0.930  0.020  1.080
 5CY  C9   H40  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
 5CY  C14  N1   C11  122.78  3.000
 5CY  C14  N1   C10  111.69  3.000
 5CY  C11  N1   C10  125.52  3.000
 5CY  H4   O1   C13  108.13  3.000
 5CY  C9   C10  C20  128.47  3.000
 5CY  C20  C10  N1   108.95  3.000
 5CY  C9   C10  N1   122.57  3.000
 5CY  H6   C11  H5   105.91  3.000
 5CY  H6   C11  C12  110.66  3.000
 5CY  H5   C11  C12  111.26  3.000
 5CY  H6   C11  N1   107.54  3.000
 5CY  H5   C11  N1   108.25  3.000
 5CY  C12  C11  N1   112.90  3.000
 5CY  H8   C12  H7   107.30  3.000
 5CY  H8   C12  C13  109.67  3.000
 5CY  H7   C12  C13  109.72  3.000
 5CY  H8   C12  C11  109.93  3.000
 5CY  H7   C12  C11  109.80  3.000
 5CY  C13  C12  C11  110.37  3.000
 5CY  H10  C13  H9   106.65  3.000
 5CY  H10  C13  C12  109.16  3.000
 5CY  H9   C13  C12  109.27  3.000
 5CY  H10  C13  O1   111.57  3.000
 5CY  H9   C13  O1   111.54  3.000
 5CY  C12  C13  O1   108.61  3.000
 5CY  C19  C14  C15  122.43  3.000
 5CY  C19  C14  N1   108.84  3.000
 5CY  C15  C14  N1   128.72  3.000
 5CY  H11  C15  C16  120.45  3.000
 5CY  H11  C15  C14  122.49  3.000
 5CY  C16  C15  C14  117.06  3.000
 5CY  H12  C16  C17  119.69  3.000
 5CY  H12  C16  C15  119.06  3.000
 5CY  C17  C16  C15  121.25  3.000
 5CY  H13  C17  C18  119.76  3.000
 5CY  H13  C17  C16  119.73  3.000
 5CY  C18  C17  C16  120.51  3.000
 5CY  H14  C18  C19  121.08  3.000
 5CY  H14  C18  C17  120.28  3.000
 5CY  C19  C18  C17  118.64  3.000
 5CY  C20  C19  C18  130.68  3.000
 5CY  C20  C19  C14  109.21  3.000
 5CY  C18  C19  C14  120.12  3.000
 5CY  H15  O2   C25  108.10  3.000
 5CY  C4   C2   C31  101.30  3.000
 5CY  C31  C2   C3   109.94  3.000
 5CY  C4   C2   C3   111.87  3.000
 5CY  C3   C2   C1   111.72  3.000
 5CY  C31  C2   C1   109.98  3.000
 5CY  C4   C2   C1   111.54  3.000
 5CY  C4   N2   C26  111.71  3.000
 5CY  C26  N2   C23  122.21  3.000
 5CY  C4   N2   C23  126.02  3.000
 5CY  C22  C20  C21  111.57  3.000
 5CY  C22  C20  C19  109.86  3.000
 5CY  C21  C20  C19  110.18  3.000
 5CY  C22  C20  C10  111.80  3.000
 5CY  C21  C20  C10  111.71  3.000
 5CY  C19  C20  C10  101.26  3.000
 5CY  H18  C21  H17  107.50  3.000
 5CY  H18  C21  H16  108.21  3.000
 5CY  H17  C21  H16  108.09  3.000
 5CY  H18  C21  C20  112.04  3.000
 5CY  H17  C21  C20  109.58  3.000
 5CY  H16  C21  C20  111.26  3.000
 5CY  H21  C22  H20  108.22  3.000
 5CY  H21  C22  H19  108.19  3.000
 5CY  H20  C22  H19  107.50  3.000
 5CY  H21  C22  C20  111.38  3.000
 5CY  H20  C22  C20  109.26  3.000
 5CY  H19  C22  C20  112.14  3.000
 5CY  H23  C23  H22  106.01  3.000
 5CY  H23  C23  C24  111.33  3.000
 5CY  H22  C23  C24  110.77  3.000
 5CY  H23  C23  N2   108.81  3.000
 5CY  H22  C23  N2   107.68  3.000
 5CY  C24  C23  N2   112.00  3.000
 5CY  H25  C24  H24  107.30  3.000
 5CY  H25  C24  C25  109.61  3.000
 5CY  H24  C24  C25  109.92  3.000
 5CY  H25  C24  C23  109.45  3.000
 5CY  H24  C24  C23  109.72  3.000
 5CY  C25  C24  C23  110.77  3.000
 5CY  H27  C25  H26  106.72  3.000
 5CY  H27  C25  C24  109.24  3.000
 5CY  H26  C25  C24  109.30  3.000
 5CY  H27  C25  O2   111.52  3.000
 5CY  H26  C25  O2   111.48  3.000
 5CY  C24  C25  O2   108.54  3.000
 5CY  C31  C26  C27  122.45  3.000
 5CY  C31  C26  N2   108.90  3.000
 5CY  C27  C26  N2   128.65  3.000
 5CY  H28  C27  C28  120.43  3.000
 5CY  H28  C27  C26  122.53  3.000
 5CY  C28  C27  C26  117.04  3.000
 5CY  H29  C28  C29  119.68  3.000
 5CY  H29  C28  C27  119.08  3.000
 5CY  C29  C28  C27  121.25  3.000
 5CY  H30  C29  C30  119.78  3.000
 5CY  H30  C29  C28  119.69  3.000
 5CY  C30  C29  C28  120.52  3.000
 5CY  H33  C3   H32  108.13  3.000
 5CY  H33  C3   H31  107.48  3.000
 5CY  H32  C3   H31  108.21  3.000
 5CY  H33  C3   C2   109.41  3.000
 5CY  H32  C3   C2   111.30  3.000
 5CY  H31  C3   C2   112.15  3.000
 5CY  H34  C30  C31  121.09  3.000
 5CY  H34  C30  C29  120.29  3.000
 5CY  C31  C30  C29  118.62  3.000
 5CY  C30  C31  C26  120.13  3.000
 5CY  C30  C31  C2   130.71  3.000
 5CY  C26  C31  C2   109.17  3.000
 5CY  C5   C4   N2   122.78  3.000
 5CY  N2   C4   C2   108.91  3.000
 5CY  C5   C4   C2   128.32  3.000
 5CY  H36  C5   C6   116.68  3.000
 5CY  H36  C5   C4   118.24  3.000
 5CY  C6   C5   C4   125.07  3.000
 5CY  H37  C6   C7   116.02  3.000
 5CY  H37  C6   C5   119.62  3.000
 5CY  C7   C6   C5   124.36  3.000
 5CY  H38  C7   C8   119.62  3.000
 5CY  H38  C7   C6   119.63  3.000
 5CY  C8   C7   C6   120.73  3.000
 5CY  H39  C8   C9   119.50  3.000
 5CY  H39  C8   C7   116.14  3.000
 5CY  C9   C8   C7   124.36  3.000
 5CY  H40  C9   C8   116.77  3.000
 5CY  H40  C9   C10  118.17  3.000
 5CY  C8   C9   C10  125.06  3.000
 5CY  H3   C1   H2   107.66  3.000
 5CY  H3   C1   H1   108.03  3.000
 5CY  H2   C1   H1   108.22  3.000
 5CY  H3   C1   C2   109.39  3.000
 5CY  H2   C1   C2   112.14  3.000
 5CY  H1   C1   C2   111.25  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
 5CY  CONST_01  C17  C16  C15  C14     0.00   0.0  0
 5CY  CONST_02  C17  C18  C19  C14     0.00   0.0  0
 5CY  CONST_03  C18  C17  C16  C15     0.00   0.0  0
 5CY  CONST_04  C18  C19  C14  C15     0.00   0.0  0
 5CY  CONST_05  C19  C14  C15  C16     0.00   0.0  0
 5CY  CONST_06  C19  C18  C17  C16     0.00   0.0  0
 5CY  CONST_07  C29  C28  C27  C26     0.00   0.0  0
 5CY  CONST_08  C29  C30  C31  C26     0.00   0.0  0
 5CY  CONST_09  C30  C31  C26  C27     0.00   0.0  0
 5CY  CONST_10  C30  C29  C28  C27     0.00   0.0  0
 5CY  CONST_11  C31  C26  C27  C28     0.00   0.0  0
 5CY  CONST_12  C31  C30  C29  C28     0.00   0.0  0
 5CY  CONST_13  H11  C15  C14  N1      0.00   0.0  0
 5CY  CONST_14  H12  C16  C15  C14   180.00   0.0  0
 5CY  CONST_15  H14  C18  C19  C14   180.00   0.0  0
 5CY  CONST_16  H13  C17  C16  C15   180.00   0.0  0
 5CY  CONST_17  H34  C30  C31  C2      0.00   0.0  0
 5CY  CONST_18  H28  C27  C26  N2      0.00   0.0  0
 5CY  CONST_19  H29  C28  C27  C26   180.00   0.0  0
 5CY  CONST_20  H30  C29  C28  C27   180.00   0.0  0
 5CY  Var_01    C19  C20  C10  N1     -1.89  30.0  1
 5CY  Var_02    C15  C14  N1   C10   178.31  30.0  1
 5CY  Var_03    C14  C19  C20  C10     0.77  30.0  1
 5CY  Var_04    C20  C10  N1   C14     2.38  30.0  1
 5CY  Var_05    C8   C9   C10  N1   -175.99  30.0  2
 5CY  Var_06    C12  C11  N1   C10   -86.68  30.0  2
 5CY  Var_07    C6   C5   C4   C2     -2.88  30.0  1
 5CY  Var_08    C4   N2   C23  C24    89.89  30.0  3
 5CY  Var_09    H16  C21  C20  C10    54.05  30.0  3
 5CY  Var_10    H19  C22  C20  C10    69.58  30.0  3
 5CY  Var_11    H1   C1   C2   C31    56.34  30.0  3
 5CY  Var_12    H31  C3   C2   C31   179.50  30.0  3
 5CY  Var_13    C7   C6   C5   C4   -176.78   0.0  2
 5CY  Var_14    C13  C12  C11  N1    179.48  30.0  3
 5CY  Var_15    C7   C8   C9   C10   179.92  30.0  2
 5CY  Var_16    C25  C24  C23  N2    179.08  30.0  3
 5CY  Var_17    C9   C8   C7   C6   -176.83   0.0  2
 5CY  Var_18    C11  C12  C13  O1   -179.98  30.0  2
 5CY  Var_19    C23  C24  C25  O2   -178.79  30.0  2
 5CY  Var_20    C8   C7   C6   C5    178.36  30.0  2

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
 5CY  plan-1  N1   0.020
 5CY  plan-1  C14  0.020
 5CY  plan-1  C15  0.020
 5CY  plan-1  C16  0.020
 5CY  plan-1  C17  0.020
 5CY  plan-1  C18  0.020
 5CY  plan-1  C19  0.020
 5CY  plan-1  C20  0.020
 5CY  plan-1  H11  0.020
 5CY  plan-1  H12  0.020
 5CY  plan-1  H13  0.020
 5CY  plan-1  H14  0.020
 5CY  plan-2  N1   0.020
 5CY  plan-2  C10  0.020
 5CY  plan-2  C11  0.020
 5CY  plan-2  C14  0.020
 5CY  plan-3  C2   0.020
 5CY  plan-3  N2   0.020
 5CY  plan-3  C23  0.020
 5CY  plan-3  C26  0.020
 5CY  plan-3  C27  0.020
 5CY  plan-3  C28  0.020
 5CY  plan-3  C29  0.020
 5CY  plan-3  C3   0.020
 5CY  plan-3  C30  0.020
 5CY  plan-3  C31  0.020
 5CY  plan-3  C4   0.020
 5CY  plan-3  C5   0.020
 5CY  plan-3  H28  0.020
 5CY  plan-3  H29  0.020
 5CY  plan-3  H30  0.020
 5CY  plan-3  H34  0.020
 5CY  plan-3  C1   0.020
 5CY  plan-4  C6   0.020
 5CY  plan-4  C7   0.020
 5CY  plan-4  C8   0.020
 5CY  plan-4  C9   0.020
 5CY  plan-4  H38  0.020
 5CY  plan-4  H39  0.020
 5CY  plan-5  C4   0.020
 5CY  plan-5  C5   0.020
 5CY  plan-5  C6   0.020
 5CY  plan-5  C7   0.020
 5CY  plan-5  H36  0.020
 5CY  plan-5  H37  0.020

