# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun  6 01:20:06 2020
#   Inital geometry file: a 187 line input string
#   Ligand name: (C_{60}-I_{h})[5,6]fullerene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: "c12c3C4=C5c1c6c7c8c2c9c%10c3C%11=C%12c%10c%13c%14c9c8c%15c%16c7C%17=C6C%18=C5c%19c%20C4=C%11c%21c%20c%22c%23c%19c%18c%24C%17=C%25C%16=C%26c%15c%14C%27=C%13C%28=C%12c%21c%29c%22c%30c%23c%24c%25c%31C%26=C%27c(c%28%29)c%30%31"
#
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
 60C  60C  (C_{60}-I_{h})[5,6]fullerene  ligand  60  60  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_60C
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
 60C  C1   C  C  0  -0.000   0.9363   0.2860   3.3975
 60C  C2   C  C  0   0.000   2.1978   0.4749   2.7236
 60C  C3   C  C  0  -0.000   2.6265  -0.8045   2.2145
 60C  C4   C  C  0   0.001  -0.7333  -1.4826   3.1265
 60C  C5   C  C  0  -0.001  -1.7600  -0.4738   3.0294
 60C  C6   C  C  0   0.001  -1.4240   0.8642   3.1164
 60C  C7   C  C  0   0.000  -0.0478   1.2518   3.3044
 60C  C8   C  C  0  -0.001   2.4229   1.6221   1.9861
 60C  C9   C  C  0   0.001   1.3954   2.6297   1.8898
 60C  C10  C  C  0  -0.000   0.1868   2.4489   2.5350
 60C  C11  C  C  0   0.001   3.2638  -0.8838   0.9906
 60C  C12  C  C  0  -0.001   3.4989   0.3135   0.2210
 60C  C13  C  C  0  -0.001  -1.0644  -2.5435   2.2065
 60C  C14  C  C  0   0.001   1.9776  -2.8839   0.4167
 60C  C15  C  C  0  -0.001   2.9317  -1.9454   0.0722
 60C  C16  C  C  0   0.000  -2.7257  -0.9119   2.0516
 60C  C17  C  C  0   0.001  -2.2965  -2.1912   1.5434
 60C  C18  C  C  0   0.000  -1.0448   2.8018   1.8722
 60C  C19  C  C  0  -0.000  -2.0399   1.8219   2.2316
 60C  C20  C  C  0  -0.001   1.0118  -3.3227  -0.5608
 60C  C21  C  C  0   0.001  -0.2495  -3.5112   0.1128
 60C  C22  C  C  0   0.001   3.3113  -0.0081  -1.1725
 60C  C23  C  C  0   0.001   2.9612  -1.4040  -1.2641
 60C  C24  C  C  0   0.000  -2.9654   1.4020   1.2949
 60C  C25  C  C  0   0.001  -3.3155   0.0062   1.2034
 60C  C26  C  C  0   0.000  -1.4290  -3.1714  -0.5224
 60C  C27  C  C  0   0.000  -2.4746  -2.4990   0.2077
 60C  C28  C  C  0  -0.001   2.0357  -1.8237  -2.2008
 60C  C29  C  C  0   0.001   1.0408  -2.8041  -1.8418
 60C  C30  C  C  0   0.001   2.2921   2.1891  -1.5124
 60C  C31  C  C  0   0.001   2.7213   0.9100  -2.0208
 60C  C32  C  C  0   0.000   0.2453   3.5088  -0.0822
 60C  C33  C  C  0  -0.001  -1.0160   3.3209   0.5914
 60C  C34  C  C  0  -0.001  -3.5034  -0.3154  -0.1902
 60C  C35  C  C  0  -0.001  -3.0919  -1.5418  -0.6778
 60C  C36  C  C  0   0.001   0.0588   3.1873  -1.4759
 60C  C37  C  C  0  -0.002   1.0604   2.5418  -2.1759
 60C  C38  C  C  0  -0.002   1.7555   0.4719  -2.9985
 60C  C39  C  C  0   0.002   1.4200  -0.8661  -3.0860
 60C  C40  C  C  0  -0.000  -0.1909  -2.4509  -2.5044
 60C  C41  C  C  0   0.001  -1.3996  -2.6315  -1.8591
 60C  C42  C  C  0  -0.000   0.0437  -1.2537  -3.2736
 60C  C43  C  C  0   0.001   0.7292   1.4810  -3.0960
 60C  C44  C  C  0   0.000  -0.0629  -3.1892   1.5065
 60C  C45  C  C  0  -0.000   1.3133  -2.8012   1.6943
 60C  C46  C  C  0   0.001   1.6313  -1.7840   2.5745
 60C  C47  C  C  0  -0.001   0.5862  -1.1104   3.3056
 60C  C48  C  C  0  -0.000   3.0881   1.5402   0.7088
 60C  C49  C  C  0  -0.000   2.4706   2.4972  -0.1769
 60C  C50  C  C  0   0.000   1.4249   3.1698   0.5531
 60C  C51  C  C  0  -0.000  -2.4270  -1.6239  -1.9553
 60C  C52  C  C  0   0.001  -0.9405  -0.2877  -3.3663
 60C  C53  C  C  0  -0.000  -2.2019  -0.4766  -2.6926
 60C  C54  C  C  0   0.000  -3.2680   0.8820  -0.9598
 60C  C55  C  C  0  -0.000  -2.9359   1.9436  -0.0414
 60C  C56  C  C  0   0.000  -2.6311   0.8029  -2.1838
 60C  C57  C  C  0   0.000  -1.9820   2.8824  -0.3862
 60C  C58  C  C  0  -0.001  -1.3176   2.7995  -1.6636
 60C  C59  C  C  0  -0.002  -0.5904   1.1086  -3.2744
 60C  C60  C  C  0   0.001  -1.6357   1.7822  -2.5436

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
 60C  C39  C38  aromatic  1.382  0.020  1.382
 60C  C39  C28  aromatic  1.442  0.020  1.442
 60C  C39  C42  aromatic  1.442  0.020  1.442
 60C  C38  C31  aromatic  1.442  0.020  1.442
 60C  C38  C43  aromatic  1.443  0.020  1.443
 60C  C28  C23  aromatic  1.382  0.020  1.382
 60C  C28  C29  aromatic  1.442  0.020  1.442
 60C  C42  C52  aromatic  1.382  0.020  1.382
 60C  C42  C40  aromatic  1.442  0.020  1.442
 60C  C31  C22  aromatic  1.382  0.020  1.382
 60C  C31  C30  single    1.442  0.020  1.442
 60C  C23  C22  aromatic  1.442  0.020  1.442
 60C  C23  C15  aromatic  1.442  0.020  1.442
 60C  C43  C59  aromatic  1.383  0.020  1.383
 60C  C43  C37  single    1.443  0.020  1.443
 60C  C22  C12  single    1.442  0.020  1.442
 60C  C29  C40  aromatic  1.442  0.020  1.442
 60C  C29  C20  aromatic  1.382  0.020  1.382
 60C  C52  C59  aromatic  1.442  0.020  1.442
 60C  C52  C53  aromatic  1.442  0.020  1.442
 60C  C40  C41  aromatic  1.382  0.020  1.382
 60C  C59  C60  single    1.442  0.020  1.442
 60C  C30  C37  double    1.443  0.020  1.443
 60C  C30  C49  single    1.382  0.020  1.382
 60C  C37  C36  single    1.382  0.020  1.382
 60C  C15  C14  aromatic  1.382  0.020  1.382
 60C  C15  C11  single    1.442  0.020  1.442
 60C  C12  C11  double    1.443  0.020  1.443
 60C  C12  C48  single    1.382  0.020  1.382
 60C  C20  C14  aromatic  1.442  0.020  1.442
 60C  C20  C21  aromatic  1.442  0.020  1.442
 60C  C53  C51  aromatic  1.382  0.020  1.382
 60C  C53  C56  single    1.442  0.020  1.442
 60C  C41  C51  aromatic  1.442  0.020  1.442
 60C  C41  C26  aromatic  1.442  0.020  1.442
 60C  C60  C56  double    1.442  0.020  1.442
 60C  C60  C58  single    1.382  0.020  1.382
 60C  C14  C45  single    1.442  0.020  1.442
 60C  C49  C48  double    1.443  0.020  1.443
 60C  C49  C50  single    1.442  0.020  1.442
 60C  C11  C3   single    1.382  0.020  1.382
 60C  C36  C58  double    1.442  0.020  1.442
 60C  C36  C32  single    1.442  0.020  1.442
 60C  C48  C8   single    1.442  0.020  1.442
 60C  C51  C35  single    1.442  0.020  1.442
 60C  C56  C54  single    1.382  0.020  1.382
 60C  C58  C57  single    1.442  0.020  1.442
 60C  C21  C26  aromatic  1.382  0.020  1.382
 60C  C21  C44  single    1.443  0.020  1.443
 60C  C26  C27  single    1.442  0.020  1.442
 60C  C50  C32  aromatic  1.382  0.020  1.382
 60C  C50  C9   aromatic  1.442  0.020  1.442
 60C  C32  C33  aromatic  1.442  0.020  1.442
 60C  C45  C44  double    1.442  0.020  1.442
 60C  C45  C46  single    1.382  0.020  1.382
 60C  C3   C46  double    1.442  0.020  1.442
 60C  C3   C2   single    1.442  0.020  1.442
 60C  C8   C9   aromatic  1.442  0.020  1.442
 60C  C8   C2   aromatic  1.382  0.020  1.382
 60C  C35  C27  double    1.443  0.020  1.443
 60C  C35  C34  single    1.382  0.020  1.382
 60C  C44  C13  single    1.382  0.020  1.382
 60C  C54  C34  double    1.443  0.020  1.443
 60C  C54  C55  single    1.442  0.020  1.442
 60C  C27  C17  single    1.382  0.020  1.382
 60C  C57  C33  aromatic  1.443  0.020  1.443
 60C  C57  C55  aromatic  1.382  0.020  1.382
 60C  C46  C47  single    1.442  0.020  1.442
 60C  C9   C10  aromatic  1.382  0.020  1.382
 60C  C2   C1   aromatic  1.443  0.020  1.443
 60C  C33  C18  aromatic  1.382  0.020  1.382
 60C  C34  C25  single    1.442  0.020  1.442
 60C  C55  C24  aromatic  1.442  0.020  1.442
 60C  C13  C17  double    1.443  0.020  1.443
 60C  C13  C4   single    1.443  0.020  1.443
 60C  C17  C16  single    1.442  0.020  1.442
 60C  C47  C1   aromatic  1.443  0.020  1.443
 60C  C47  C4   aromatic  1.383  0.020  1.383
 60C  C10  C18  aromatic  1.442  0.020  1.442
 60C  C10  C7   aromatic  1.442  0.020  1.442
 60C  C1   C7   aromatic  1.382  0.020  1.382
 60C  C18  C19  aromatic  1.442  0.020  1.442
 60C  C25  C24  aromatic  1.442  0.020  1.442
 60C  C25  C16  aromatic  1.382  0.020  1.382
 60C  C24  C19  aromatic  1.382  0.020  1.382
 60C  C4   C5   aromatic  1.443  0.020  1.443
 60C  C16  C5   aromatic  1.442  0.020  1.442
 60C  C7   C6   aromatic  1.442  0.020  1.442
 60C  C19  C6   aromatic  1.442  0.020  1.442
 60C  C5   C6   aromatic  1.382  0.020  1.382

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
 60C  C47  C1   C7   119.96  3.000
 60C  C7   C1   C2   119.98  3.000
 60C  C47  C1   C2   108.01  3.000
 60C  C8   C2   C3   119.97  3.000
 60C  C8   C2   C1   120.02  3.000
 60C  C3   C2   C1   107.98  3.000
 60C  C46  C3   C11  120.02  3.000
 60C  C46  C3   C2   108.02  3.000
 60C  C11  C3   C2   120.04  3.000
 60C  C47  C4   C13  119.97  3.000
 60C  C47  C4   C5   119.98  3.000
 60C  C13  C4   C5   107.94  3.000
 60C  C16  C5   C6   119.96  3.000
 60C  C6   C5   C4   119.98  3.000
 60C  C16  C5   C4   108.04  3.000
 60C  C19  C6   C7   108.00  3.000
 60C  C19  C6   C5   120.03  3.000
 60C  C7   C6   C5   120.03  3.000
 60C  C10  C7   C6   107.99  3.000
 60C  C6   C7   C1   120.03  3.000
 60C  C10  C7   C1   120.01  3.000
 60C  C48  C8   C9   108.01  3.000
 60C  C9   C8   C2   119.96  3.000
 60C  C48  C8   C2   120.03  3.000
 60C  C50  C9   C10  119.98  3.000
 60C  C10  C9   C8   120.03  3.000
 60C  C50  C9   C8   108.00  3.000
 60C  C18  C10  C9   120.01  3.000
 60C  C18  C10  C7   108.02  3.000
 60C  C9   C10  C7   120.00  3.000
 60C  C15  C11  C12  107.98  3.000
 60C  C12  C11  C3   119.99  3.000
 60C  C15  C11  C3   119.99  3.000
 60C  C48  C12  C22  120.00  3.000
 60C  C48  C12  C11  119.99  3.000
 60C  C22  C12  C11  108.00  3.000
 60C  C44  C13  C17  120.01  3.000
 60C  C17  C13  C4   108.03  3.000
 60C  C44  C13  C4   120.01  3.000
 60C  C45  C14  C20  108.02  3.000
 60C  C45  C14  C15  119.99  3.000
 60C  C20  C14  C15  119.99  3.000
 60C  C23  C15  C14  120.01  3.000
 60C  C14  C15  C11  120.00  3.000
 60C  C23  C15  C11  108.00  3.000
 60C  C25  C16  C17  120.01  3.000
 60C  C25  C16  C5   120.00  3.000
 60C  C17  C16  C5   108.01  3.000
 60C  C27  C17  C16  119.99  3.000
 60C  C16  C17  C13  107.99  3.000
 60C  C27  C17  C13  119.98  3.000
 60C  C33  C18  C19  120.03  3.000
 60C  C19  C18  C10  107.96  3.000
 60C  C33  C18  C10  119.99  3.000
 60C  C24  C19  C18  119.97  3.000
 60C  C24  C19  C6   120.01  3.000
 60C  C18  C19  C6   108.03  3.000
 60C  C29  C20  C21  120.01  3.000
 60C  C21  C20  C14  107.98  3.000
 60C  C29  C20  C14  119.99  3.000
 60C  C44  C21  C26  119.97  3.000
 60C  C44  C21  C20  108.00  3.000
 60C  C26  C21  C20  119.97  3.000
 60C  C31  C22  C23  120.02  3.000
 60C  C23  C22  C12  107.99  3.000
 60C  C31  C22  C12  120.02  3.000
 60C  C28  C23  C22  119.97  3.000
 60C  C22  C23  C15  108.03  3.000
 60C  C28  C23  C15  120.02  3.000
 60C  C55  C24  C25  108.04  3.000
 60C  C25  C24  C19  119.98  3.000
 60C  C55  C24  C19  120.01  3.000
 60C  C34  C25  C24  107.99  3.000
 60C  C24  C25  C16  120.03  3.000
 60C  C34  C25  C16  120.02  3.000
 60C  C41  C26  C27  108.03  3.000
 60C  C27  C26  C21  120.06  3.000
 60C  C41  C26  C21  120.05  3.000
 60C  C35  C27  C26  108.00  3.000
 60C  C35  C27  C17  120.03  3.000
 60C  C26  C27  C17  119.99  3.000
 60C  C39  C28  C29  108.04  3.000
 60C  C29  C28  C23  119.98  3.000
 60C  C39  C28  C23  120.02  3.000
 60C  C40  C29  C28  107.96  3.000
 60C  C40  C29  C20  119.98  3.000
 60C  C28  C29  C20  120.01  3.000
 60C  C49  C30  C37  120.01  3.000
 60C  C49  C30  C31  120.00  3.000
 60C  C37  C30  C31  107.99  3.000
 60C  C38  C31  C30  108.00  3.000
 60C  C30  C31  C22  119.99  3.000
 60C  C38  C31  C22  120.00  3.000
 60C  C50  C32  C36  119.99  3.000
 60C  C50  C32  C33  119.99  3.000
 60C  C36  C32  C33  108.00  3.000
 60C  C57  C33  C32  107.99  3.000
 60C  C57  C33  C18  119.99  3.000
 60C  C32  C33  C18  119.99  3.000
 60C  C54  C34  C35  119.97  3.000
 60C  C54  C34  C25  108.00  3.000
 60C  C35  C34  C25  119.99  3.000
 60C  C51  C35  C34  120.01  3.000
 60C  C34  C35  C27  119.96  3.000
 60C  C51  C35  C27  107.97  3.000
 60C  C58  C36  C37  120.01  3.000
 60C  C58  C36  C32  108.01  3.000
 60C  C37  C36  C32  119.99  3.000
 60C  C43  C37  C36  120.00  3.000
 60C  C36  C37  C30  120.00  3.000
 60C  C43  C37  C30  108.03  3.000
 60C  C43  C38  C39  120.01  3.000
 60C  C43  C38  C31  108.05  3.000
 60C  C39  C38  C31  119.96  3.000
 60C  C42  C39  C38  120.01  3.000
 60C  C42  C39  C28  107.99  3.000
 60C  C38  C39  C28  120.02  3.000
 60C  C42  C40  C41  119.98  3.000
 60C  C41  C40  C29  120.02  3.000
 60C  C42  C40  C29  108.02  3.000
 60C  C51  C41  C40  120.04  3.000
 60C  C51  C41  C26  107.99  3.000
 60C  C40  C41  C26  119.97  3.000
 60C  C52  C42  C40  120.01  3.000
 60C  C40  C42  C39  108.00  3.000
 60C  C52  C42  C39  120.03  3.000
 60C  C59  C43  C38  119.96  3.000
 60C  C59  C43  C37  119.96  3.000
 60C  C38  C43  C37  107.93  3.000
 60C  C45  C44  C21  108.02  3.000
 60C  C45  C44  C13  119.99  3.000
 60C  C21  C44  C13  119.99  3.000
 60C  C46  C45  C44  120.03  3.000
 60C  C46  C45  C14  120.02  3.000
 60C  C44  C45  C14  107.98  3.000
 60C  C47  C46  C45  119.98  3.000
 60C  C47  C46  C3   108.02  3.000
 60C  C45  C46  C3   119.98  3.000
 60C  C46  C47  C4   120.00  3.000
 60C  C4   C47  C1   120.03  3.000
 60C  C46  C47  C1   107.97  3.000
 60C  C49  C48  C12  119.94  3.000
 60C  C49  C48  C8   107.97  3.000
 60C  C12  C48  C8   119.99  3.000
 60C  C50  C49  C48  108.00  3.000
 60C  C50  C49  C30  119.97  3.000
 60C  C48  C49  C30  120.04  3.000
 60C  C49  C50  C32  120.05  3.000
 60C  C32  C50  C9   120.03  3.000
 60C  C49  C50  C9   108.03  3.000
 60C  C53  C51  C41  119.96  3.000
 60C  C41  C51  C35  108.00  3.000
 60C  C53  C51  C35  120.01  3.000
 60C  C59  C52  C53  108.01  3.000
 60C  C53  C52  C42  119.99  3.000
 60C  C59  C52  C42  119.97  3.000
 60C  C56  C53  C52  107.99  3.000
 60C  C56  C53  C51  119.98  3.000
 60C  C52  C53  C51  120.02  3.000
 60C  C56  C54  C55  119.99  3.000
 60C  C55  C54  C34  107.98  3.000
 60C  C56  C54  C34  120.01  3.000
 60C  C57  C55  C54  120.00  3.000
 60C  C57  C55  C24  120.02  3.000
 60C  C54  C55  C24  107.99  3.000
 60C  C60  C56  C54  120.02  3.000
 60C  C54  C56  C53  120.02  3.000
 60C  C60  C56  C53  108.00  3.000
 60C  C58  C57  C55  119.99  3.000
 60C  C55  C57  C33  119.97  3.000
 60C  C58  C57  C33  108.01  3.000
 60C  C60  C58  C57  120.01  3.000
 60C  C57  C58  C36  108.00  3.000
 60C  C60  C58  C36  120.03  3.000
 60C  C60  C59  C52  107.97  3.000
 60C  C60  C59  C43  120.03  3.000
 60C  C52  C59  C43  120.03  3.000
 60C  C59  C60  C58  119.97  3.000
 60C  C58  C60  C56  119.99  3.000
 60C  C59  C60  C56  108.03  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
 60C  CONST_01   C9   C8   C2   C1   0.00  0.0  0
 60C  CONST_02   C5   C4   C47  C1   0.00  0.0  0
 60C  CONST_03   C9   C10  C7   C1   0.00  0.0  0
 60C  CONST_06   C5   C6   C7   C1   0.00  0.0  0
 60C  CONST_08   C10  C9   C8   C2   0.00  0.0  0
 60C  CONST_10   C10  C7   C1   C2   0.00  0.0  0
 60C  CONST_12   C7   C1   C47  C4   0.00  0.0  0
 60C  CONST_14   C7   C6   C5   C4   0.00  0.0  0
 60C  CONST_16   C24  C25  C16  C5   0.00  0.0  0
 60C  CONST_19   C24  C19  C6   C5   0.00  0.0  0
 60C  CONST_21   C18  C10  C7   C6   0.00  0.0  0
 60C  CONST_22   C47  C1   C7   C6   0.00  0.0  0
 60C  CONST_24   C10  C18  C19  C6   0.00  0.0  0
 60C  CONST_26   C25  C24  C19  C6   0.00  0.0  0
 60C  CONST_27   C47  C4   C5   C6   0.00  0.0  0
 60C  CONST_28   C25  C16  C5   C6   0.00  0.0  0
 60C  CONST_30   C8   C9   C10  C7   0.00  0.0  0
 60C  CONST_32   C19  C18  C10  C7   0.00  0.0  0
 60C  CONST_33   C8   C2   C1   C7   0.00  0.0  0
 60C  CONST_34   C18  C19  C6   C7   0.00  0.0  0
 60C  CONST_40   C33  C32  C50  C9   0.00  0.0  0
 60C  CONST_41   C33  C18  C10  C9   0.00  0.0  0
 60C  CONST_43   C32  C50  C9   C10  0.00  0.0  0
 60C  CONST_44   C32  C33  C18  C10  0.00  0.0  0
 60C  CONST_48   C19  C6   C7   C10  0.00  0.0  0
 60C  CONST_49   C28  C23  C15  C14  0.00  0.0  0
 60C  CONST_51   C28  C29  C20  C14  0.00  0.0  0
 60C  CONST_55   C29  C28  C23  C15  0.00  0.0  0
 60C  CONST_57   C29  C20  C14  C15  0.00  0.0  0
 60C  CONST_60   C19  C24  C25  C16  0.00  0.0  0
 60C  CONST_62   C19  C6   C5   C16  0.00  0.0  0
 60C  CONST_63   C50  C32  C33  C18  0.00  0.0  0
 60C  CONST_64   C55  C57  C33  C18  0.00  0.0  0
 60C  CONST_65   C50  C9   C10  C18  0.00  0.0  0
 60C  CONST_66   C55  C24  C19  C18  0.00  0.0  0
 60C  CONST_69   C57  C33  C18  C19  0.00  0.0  0
 60C  CONST_70   C57  C55  C24  C19  0.00  0.0  0
 60C  CONST_72   C23  C28  C29  C20  0.00  0.0  0
 60C  CONST_74   C41  C40  C29  C20  0.00  0.0  0
 60C  CONST_75   C23  C15  C14  C20  0.00  0.0  0
 60C  CONST_76   C41  C26  C21  C20  0.00  0.0  0
 60C  CONST_78   C40  C29  C20  C21  0.00  0.0  0
 60C  CONST_79   C40  C41  C26  C21  0.00  0.0  0
 60C  CONST_81   C39  C38  C31  C22  0.00  0.0  0
 60C  CONST_83   C39  C28  C23  C22  0.00  0.0  0
 60C  CONST_85   C38  C39  C28  C23  0.00  0.0  0
 60C  CONST_88   C38  C31  C22  C23  0.00  0.0  0
 60C  CONST_89   C33  C57  C55  C24  0.00  0.0  0
 60C  CONST_90   C33  C18  C19  C24  0.00  0.0  0
 60C  CONST_93   C29  C40  C41  C26  0.00  0.0  0
 60C  CONST_95   C29  C20  C21  C26  0.00  0.0  0
 60C  CONST_96   C31  C38  C39  C28  0.00  0.0  0
 60C  CONST_99   C40  C42  C39  C28  0.00  0.0  0
 60C  CONST_100  C31  C22  C23  C28  0.00  0.0  0
 60C  CONST_101  C42  C40  C29  C28  0.00  0.0  0
 60C  CONST_104  C42  C39  C28  C29  0.00  0.0  0
 60C  CONST_105  C39  C42  C40  C29  0.00  0.0  0
 60C  CONST_111  C52  C42  C39  C38  0.00  0.0  0
 60C  CONST_113  C52  C59  C43  C38  0.00  0.0  0
 60C  CONST_114  C59  C43  C38  C39  0.00  0.0  0
 60C  CONST_115  C40  C29  C28  C39  0.00  0.0  0
 60C  CONST_116  C59  C52  C42  C39  0.00  0.0  0
 60C  CONST_120  C53  C52  C42  C40  0.00  0.0  0
 60C  CONST_121  C53  C51  C41  C40  0.00  0.0  0
 60C  CONST_122  C52  C42  C40  C41  0.00  0.0  0
 60C  CONST_123  C52  C53  C51  C41  0.00  0.0  0
 60C  CONST_124  C43  C38  C39  C42  0.00  0.0  0
 60C  CONST_125  C43  C59  C52  C42  0.00  0.0  0
 60C  CONST_126  C51  C53  C52  C42  0.00  0.0  0
 60C  CONST_127  C51  C41  C40  C42  0.00  0.0  0

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
 60C  plan-1  C1   0.020
 60C  plan-1  C2   0.020
 60C  plan-1  C3   0.020
 60C  plan-1  C4   0.020
 60C  plan-1  C5   0.020
 60C  plan-1  C6   0.020
 60C  plan-1  C7   0.020
 60C  plan-1  C8   0.020
 60C  plan-1  C9   0.020
 60C  plan-1  C10  0.020
 60C  plan-1  C11  0.020
 60C  plan-1  C12  0.020
 60C  plan-1  C13  0.020
 60C  plan-1  C14  0.020
 60C  plan-1  C15  0.020
 60C  plan-1  C16  0.020
 60C  plan-1  C17  0.020
 60C  plan-1  C18  0.020
 60C  plan-1  C19  0.020
 60C  plan-1  C20  0.020
 60C  plan-1  C21  0.020
 60C  plan-1  C22  0.020
 60C  plan-1  C23  0.020
 60C  plan-1  C24  0.020
 60C  plan-1  C25  0.020
 60C  plan-1  C26  0.020
 60C  plan-1  C27  0.020
 60C  plan-1  C28  0.020
 60C  plan-1  C29  0.020
 60C  plan-1  C30  0.020
 60C  plan-1  C31  0.020
 60C  plan-1  C32  0.020
 60C  plan-1  C33  0.020
 60C  plan-1  C34  0.020
 60C  plan-1  C35  0.020
 60C  plan-1  C36  0.020
 60C  plan-1  C37  0.020
 60C  plan-1  C38  0.020
 60C  plan-1  C39  0.020
 60C  plan-1  C40  0.020
 60C  plan-1  C41  0.020
 60C  plan-1  C42  0.020
 60C  plan-1  C43  0.020
 60C  plan-1  C44  0.020
 60C  plan-1  C45  0.020
 60C  plan-1  C46  0.020
 60C  plan-1  C47  0.020
 60C  plan-1  C48  0.020
 60C  plan-1  C49  0.020
 60C  plan-1  C50  0.020
 60C  plan-1  C51  0.020
 60C  plan-1  C52  0.020
 60C  plan-1  C53  0.020
 60C  plan-1  C54  0.020
 60C  plan-1  C55  0.020
 60C  plan-1  C56  0.020
 60C  plan-1  C57  0.020
 60C  plan-1  C58  0.020
 60C  plan-1  C59  0.020
 60C  plan-1  C60  0.020

