# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun 16 16:22:55 2020
#   Inital geometry file: a 172 line input string
#   Ligand name: methyl [(7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-oxo-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecin-14-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)Nc1ccc2c(NC(=O)CCCC[C@H](NC(=O)/C=C/c3cc(Cl)ccc3n4cnnn4)c5[nH]cc2n5)c1
#
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
 9EY  9EY  'methyl [(7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-oxo-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecin-14-yl]carbamate'  ligand  67  41  .  2022-07-24  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_9EY
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
 9EY  C13  C   C1    0  -0.224    4.5948   0.3173   0.2427
 9EY  C18  C   CH2   0  -0.457   -0.3880   1.8967  -2.6861
 9EY  C17  C   CH1   0  -0.200    0.3099   2.0891  -1.3382
 9EY  C15  C   C     0   0.595    2.4418   1.3029  -0.3805
 9EY  C19  C   CH2   0  -0.471   -1.0194   0.5093  -2.9204
 9EY  C20  C   CH2   0  -0.485   -2.3942   0.5958  -3.5959
 9EY  C22  C   CR5   0   0.523   -0.6703   1.9505  -0.2052
 9EY  C24  C   CR15  0  -0.127   -1.4993   1.7369   1.8214
 9EY  C34  C   C     0   0.747   -8.5701  -1.2084   1.0586
 9EY  C27  C   CR6   0  -0.061   -3.8273   0.9458   1.0635
 9EY  C2   C   CR16  0  -0.267    7.9966  -1.3103   0.4156
 9EY  C3   C   CR16  0  -0.223    7.6800  -2.6437   0.2251
 9EY  C4   C   CR6   0  -0.017    6.3540  -2.9911   0.0169
 9EY  C5   C   CR16  0  -0.273    5.3513  -2.0377   0.0080
 9EY  C6   C   CR6   0   0.125    5.6550  -0.6924   0.2111
 9EY  C7   C   CR6   0   0.313    6.9952  -0.3536   0.4143
 9EY  N8   N   NR5   0  -0.410    7.3606   0.9989   0.6080
 9EY  C9   C   CR15  0   0.150    8.0800   1.5537   1.5897
 9EY  N10  N   N     0  -0.324    8.2021   2.8268   1.3309
 9EY  N11  N   N     0  -0.117    7.5517   3.0332   0.1825
 9EY  N12  N   N     0  -0.075    7.0479   1.9554  -0.2641
 9EY  C14  C   C1    0  -0.386    3.4824   0.2529  -0.4879
 9EY  O16  O   O     0  -0.504    2.5253   2.2483   0.3980
 9EY  N21  N   NH1   0  -0.660    1.4002   1.1348  -1.2101
 9EY  N23  N   NR15  0  -0.619   -0.3806   2.0542   1.1073
 9EY  C25  C   CR5   0   0.227   -2.4653   1.4542   0.8869
 9EY  N26  N   N     0  -0.548   -1.9244   1.6210  -0.3570
 9EY  C28  C   CR16  0  -0.334   -4.4665   1.1011   2.2920
 9EY  C29  C   CR16  0  -0.350   -5.7198   0.5851   2.5418
 9EY  C30  C   CR6   0   0.387   -6.3946  -0.1118   1.5381
 9EY  C31  C   CR16  0  -0.412   -5.7896  -0.2801   0.2964
 9EY  C32  C   CR6   0   0.352   -4.5176   0.2398   0.0517
 9EY  N33  N   NH1   0  -0.773   -7.6594  -0.6023   1.8635
 9EY  O35  O   O     0  -0.488   -8.4347  -1.4620  -0.1167
 9EY  O36  O   O2    0  -0.478   -9.6647  -1.4899   1.7644
 9EY  C37  C   CH3   0  -0.417  -10.7317  -2.1343   1.0739
 9EY  C38  C   CH2   0  -0.557   -3.2702  -0.6472  -3.4347
 9EY  C39  C   C     0   0.514   -4.1242  -0.8003  -2.1807
 9EY  N40  N   NH1   0  -0.794   -3.9066   0.1083  -1.2011
 9EY  O41  O   O     0  -0.487   -4.9461  -1.7015  -2.1145
 9EY  H46  H   H     0   0.276    4.7304   1.1598   0.9123
 9EY  H50  H   HCH2  0   0.254   -1.1529   2.6709  -2.7631
 9EY  H49  H   HCH2  0   0.262    0.3417   2.1176  -3.4677
 9EY  H48  H   HCH1  0   0.294    0.7413   3.0943  -1.3167
 9EY  H51  H   HCH2  0   0.247   -0.3624  -0.0979  -3.5486
 9EY  H52  H   HCH2  0   0.236   -1.1058  -0.0399  -1.9812
 9EY  H54  H   HCH2  0   0.234   -2.9338   1.4780  -3.2395
 9EY  H53  H   HCH2  0   0.258   -2.2489   0.7720  -4.6636
 9EY  H57  H   HCR5  0   0.293   -1.5027   1.7189   2.8980
 9EY  H42  H   HCR6  0   0.302    9.0289  -1.0176   0.5535
 9EY  H43  H   HCR6  0   0.300    8.4574  -3.3941   0.2305
 9EY  H44  H   HCR6  0   0.295    4.3215  -2.3411  -0.1223
 9EY  H45  H   HCR5  0   0.337    8.4660   1.0186   2.4413
 9EY  H47  H   H     0   0.284    3.3216  -0.5502  -1.1990
 9EY  H55  H   HNH1  0   0.417    1.3821   0.3200  -1.8037
 9EY  H56  H   HNR5  0   0.423    0.5206   2.3025   1.4900
 9EY  H58  H   HCR6  0   0.254   -3.9650   1.6487   3.0803
 9EY  H59  H   HCR6  0   0.268   -6.1784   0.7290   3.5126
 9EY  H60  H   HCR6  0   0.312   -6.2967  -0.8137  -0.4858
 9EY  H61  H   HNH1  0   0.415   -7.9467  -0.4521   2.8194
 9EY  H62  H   HCH3  0   0.252  -11.5248  -2.2569   1.8055
 9EY  H63  H   HCH3  0   0.239  -11.0983  -1.5286   0.2455
 9EY  H64  H   HCH3  0   0.238  -10.4341  -3.1139   0.7002
 9EY  H65  H   HCH2  0   0.272   -3.9767  -0.7042  -4.2660
 9EY  H66  H   HCH2  0   0.267   -2.6602  -1.5530  -3.5123
 9EY  H67  H   HNH1  0   0.473   -3.1033   0.7319  -1.3076
 9EY  CL1  CL  CL    0  -0.096    5.9400  -4.6503  -0.2212

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
 9EY  N10  C9   aromatic  1.305  0.020  1.305
 9EY  N10  N11  aromatic  1.336  0.020  1.336
 9EY  C9   N8   aromatic  1.338  0.020  1.338
 9EY  N11  N12  aromatic  1.271  0.020  1.271
 9EY  N8   N12  aromatic  1.332  0.020  1.332
 9EY  N8   C7   single    1.414  0.020  1.414
 9EY  C2   C7   aromatic  1.385  0.020  1.385
 9EY  C2   C3   aromatic  1.384  0.020  1.384
 9EY  C7   C6   aromatic  1.397  0.020  1.397
 9EY  N23  C24  aromatic  1.365  0.020  1.365
 9EY  N23  C22  aromatic  1.348  0.020  1.348
 9EY  C3   C4   aromatic  1.386  0.020  1.386
 9EY  C18  C19  single    1.542  0.020  1.542
 9EY  C18  C17  single    1.530  0.020  1.530
 9EY  C6   C13  single    1.464  0.020  1.464
 9EY  C6   C5   aromatic  1.394  0.020  1.394
 9EY  C24  C25  aromatic  1.373  0.020  1.373
 9EY  C13  C14  double    1.332  0.020  1.332
 9EY  C19  C20  single    1.534  0.020  1.534
 9EY  N21  C17  single    1.455  0.020  1.455
 9EY  N21  C15  single    1.342  0.020  1.342
 9EY  C4   C5   aromatic  1.384  0.020  1.384
 9EY  C4   CL1  single    1.727  0.020  1.727
 9EY  C22  C17  single    1.505  0.020  1.505
 9EY  C22  N26  aromatic  1.306  0.020  1.306
 9EY  O41  C39  double    1.222  0.020  1.222
 9EY  C14  C15  single    1.482  0.020  1.482
 9EY  C25  N26  aromatic  1.367  0.020  1.367
 9EY  C25  C27  aromatic  1.464  0.020  1.464
 9EY  C15  O16  double    1.227  0.020  1.227
 9EY  C20  C38  single    1.529  0.020  1.529
 9EY  C39  C38  single    1.525  0.020  1.525
 9EY  C39  N40  single    1.354  0.020  1.354
 9EY  C27  C28  single    1.394  0.020  1.394
 9EY  C27  C32  aromatic  1.414  0.020  1.414
 9EY  C28  C29  aromatic  1.378  0.020  1.378
 9EY  N40  C32  single    1.400  0.020  1.400
 9EY  C32  C31  single    1.396  0.020  1.396
 9EY  C29  C30  aromatic  1.396  0.020  1.396
 9EY  C31  C30  aromatic  1.392  0.020  1.392
 9EY  C30  N33  single    1.395  0.020  1.395
 9EY  O35  C34  double    1.210  0.020  1.210
 9EY  N33  C34  single    1.358  0.020  1.358
 9EY  C34  O36  single    1.332  0.020  1.332
 9EY  O36  C37  single    1.425  0.020  1.425
 9EY  C13  H46  single    0.930  0.020  1.080
 9EY  C18  H50  single    0.970  0.020  1.090
 9EY  C18  H49  single    0.970  0.020  1.090
 9EY  C17  H48  single    0.970  0.020  1.090
 9EY  C19  H51  single    0.970  0.020  1.090
 9EY  C19  H52  single    0.970  0.020  1.090
 9EY  C20  H54  single    0.970  0.020  1.090
 9EY  C20  H53  single    0.970  0.020  1.090
 9EY  C24  H57  single    0.930  0.020  1.080
 9EY  C2   H42  single    0.930  0.020  1.080
 9EY  C3   H43  single    0.930  0.020  1.080
 9EY  C5   H44  single    0.930  0.020  1.080
 9EY  C9   H45  single    0.930  0.020  1.080
 9EY  C14  H47  single    0.930  0.020  1.080
 9EY  N21  H55  single    0.860  0.020  1.020
 9EY  N23  H56  single    0.860  0.020  1.020
 9EY  C28  H58  single    0.930  0.020  1.080
 9EY  C29  H59  single    0.930  0.020  1.080
 9EY  C31  H60  single    0.930  0.020  1.080
 9EY  N33  H61  single    0.860  0.020  1.020
 9EY  C37  H62  single    0.970  0.020  1.090
 9EY  C37  H63  single    0.970  0.020  1.090
 9EY  C37  H64  single    0.970  0.020  1.090
 9EY  C38  H65  single    0.970  0.020  1.090
 9EY  C38  H66  single    0.970  0.020  1.090
 9EY  N40  H67  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
 9EY  H46  C13  C14  118.71  3.000
 9EY  H46  C13  C6   117.28  3.000
 9EY  C14  C13  C6   124.00  3.000
 9EY  H49  C18  H50  105.93  3.000
 9EY  H49  C18  C19  110.30  3.000
 9EY  H50  C18  C19  109.91  3.000
 9EY  H49  C18  C17  107.48  3.000
 9EY  H50  C18  C17  107.02  3.000
 9EY  C19  C18  C17  115.71  3.000
 9EY  H48  C17  N21  107.78  3.000
 9EY  H48  C17  C22  109.07  3.000
 9EY  N21  C17  C22  111.20  3.000
 9EY  H48  C17  C18  108.23  3.000
 9EY  C22  C17  C18  110.78  3.000
 9EY  N21  C17  C18  109.69  3.000
 9EY  N21  C15  O16  122.77  3.000
 9EY  O16  C15  C14  122.95  3.000
 9EY  N21  C15  C14  114.29  3.000
 9EY  H52  C19  H51  105.23  3.000
 9EY  H52  C19  C20  109.65  3.000
 9EY  H51  C19  C20  108.47  3.000
 9EY  H52  C19  C18  110.76  3.000
 9EY  H51  C19  C18  109.93  3.000
 9EY  C20  C19  C18  112.52  3.000
 9EY  H53  C20  H54  104.72  3.000
 9EY  H53  C20  C38  108.09  3.000
 9EY  H54  C20  C38  109.79  3.000
 9EY  H53  C20  C19  108.69  3.000
 9EY  H54  C20  C19  110.13  3.000
 9EY  C38  C20  C19  114.90  3.000
 9EY  N26  C22  N23  109.82  3.000
 9EY  N26  C22  C17  124.16  3.000
 9EY  N23  C22  C17  125.88  3.000
 9EY  H57  C24  C25  132.43  3.000
 9EY  H57  C24  N23  121.98  3.000
 9EY  C25  C24  N23  105.57  3.000
 9EY  O36  C34  O35  124.21  3.000
 9EY  O36  C34  N33  109.34  3.000
 9EY  O35  C34  N33  126.45  3.000
 9EY  C32  C27  C28  117.56  3.000
 9EY  C32  C27  C25  122.76  3.000
 9EY  C28  C27  C25  119.62  3.000
 9EY  H42  C2   C7   120.21  3.000
 9EY  H42  C2   C3   119.77  3.000
 9EY  C7   C2   C3   120.01  3.000
 9EY  H43  C3   C4   120.98  3.000
 9EY  H43  C3   C2   120.26  3.000
 9EY  C4   C3   C2   118.75  3.000
 9EY  C5   C4   C3   121.43  3.000
 9EY  C5   C4   CL1  119.17  3.000
 9EY  C3   C4   CL1  119.40  3.000
 9EY  H44  C5   C6   119.72  3.000
 9EY  H44  C5   C4   119.84  3.000
 9EY  C6   C5   C4   120.41  3.000
 9EY  C7   C6   C5   117.65  3.000
 9EY  C5   C6   C13  120.72  3.000
 9EY  C7   C6   C13  121.61  3.000
 9EY  N8   C7   C6   119.97  3.000
 9EY  C6   C7   C2   121.75  3.000
 9EY  N8   C7   C2   118.27  3.000
 9EY  N12  N8   C9   108.00  3.000
 9EY  N12  N8   C7   122.45  3.000
 9EY  C9   N8   C7   129.50  3.000
 9EY  H45  C9   N10  127.44  3.000
 9EY  H45  C9   N8   124.53  3.000
 9EY  N10  C9   N8   108.02  3.000
 9EY  N11  N10  C9   106.00  3.000
 9EY  N12  N11  N10  111.35  3.000
 9EY  N11  N12  N8   106.61  3.000
 9EY  H47  C14  C15  117.90  3.000
 9EY  H47  C14  C13  121.27  3.000
 9EY  C15  C14  C13  120.80  3.000
 9EY  H55  N21  C15  118.63  3.000
 9EY  H55  N21  C17  117.70  3.000
 9EY  C15  N21  C17  123.64  3.000
 9EY  H56  N23  C24  126.18  3.000
 9EY  H56  N23  C22  125.41  3.000
 9EY  C24  N23  C22  108.39  3.000
 9EY  N26  C25  C27  121.35  3.000
 9EY  C27  C25  C24  130.06  3.000
 9EY  N26  C25  C24  108.41  3.000
 9EY  C25  N26  C22  107.77  3.000
 9EY  H58  C28  C29  118.59  3.000
 9EY  H58  C28  C27  119.05  3.000
 9EY  C29  C28  C27  122.35  3.000
 9EY  H59  C29  C30  120.40  3.000
 9EY  H59  C29  C28  119.85  3.000
 9EY  C30  C29  C28  119.75  3.000
 9EY  N33  C30  C31  124.04  3.000
 9EY  N33  C30  C29  116.50  3.000
 9EY  C31  C30  C29  119.46  3.000
 9EY  H60  C31  C32  119.19  3.000
 9EY  H60  C31  C30  120.31  3.000
 9EY  C32  C31  C30  120.50  3.000
 9EY  N40  C32  C31  121.30  3.000
 9EY  C31  C32  C27  120.37  3.000
 9EY  N40  C32  C27  118.31  3.000
 9EY  H61  N33  C30  115.26  3.000
 9EY  H61  N33  C34  115.90  3.000
 9EY  C30  N33  C34  128.80  3.000
 9EY  C37  O36  C34  117.00  3.000
 9EY  H64  C37  H63  109.32  3.000
 9EY  H64  C37  H62  109.20  3.000
 9EY  H63  C37  H62  109.22  3.000
 9EY  H64  C37  O36  111.60  3.000
 9EY  H63  C37  O36  111.65  3.000
 9EY  H62  C37  O36  105.75  3.000
 9EY  H66  C38  H65  105.26  3.000
 9EY  H66  C38  C39  106.70  3.000
 9EY  H65  C38  C39  104.97  3.000
 9EY  H66  C38  C20  110.23  3.000
 9EY  H65  C38  C20  109.43  3.000
 9EY  C39  C38  C20  119.29  3.000
 9EY  O41  C39  N40  124.34  3.000
 9EY  N40  C39  C38  115.95  3.000
 9EY  O41  C39  C38  119.70  3.000
 9EY  H67  N40  C39  117.40  3.000
 9EY  H67  N40  C32  112.26  3.000
 9EY  C39  N40  C32  129.82  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
 9EY  CONST_01  C25  C24  N23  C22     0.00   0.0  0
 9EY  CONST_02  C24  C25  N26  C22     0.00   0.0  0
 9EY  CONST_03  C27  C25  N26  C22   180.00   0.0  0
 9EY  CONST_04  N26  C22  N23  C24     0.00   0.0  0
 9EY  CONST_07  N23  C24  C25  C27   180.00   0.0  0
 9EY  CONST_08  C30  C29  C28  C27     0.00   0.0  0
 9EY  CONST_09  C30  C31  C32  C27     0.00   0.0  0
 9EY  CONST_12  C5   C6   C7   C2      0.00   0.0  0
 9EY  CONST_13  C5   C4   C3   C2      0.00   0.0  0
 9EY  CONST_14  N8   C7   C2   C3    180.00   0.0  0
 9EY  CONST_15  C6   C7   C2   C3      0.00   0.0  0
 9EY  CONST_16  C6   C5   C4   C3      0.00   0.0  0
 9EY  CONST_17  C7   C2   C3   C4      0.00   0.0  0
 9EY  CONST_18  C7   C6   C5   C4      0.00   0.0  0
 9EY  CONST_19  N8   C7   C6   C5    180.00   0.0  0
 9EY  CONST_22  N10  C9   N8   C7    180.00   0.0  0
 9EY  CONST_23  N11  N12  N8   C7    180.00   0.0  0
 9EY  CONST_24  N11  N10  C9   N8      0.00   0.0  0
 9EY  CONST_25  N10  N11  N12  N8      0.00   0.0  0
 9EY  CONST_26  N12  N11  N10  C9      0.00   0.0  0
 9EY  CONST_27  N11  N12  N8   C9      0.00   0.0  0
 9EY  CONST_28  N12  N8   C9   N10     0.00   0.0  0
 9EY  CONST_29  N26  C25  C24  N23     0.00   0.0  0
 9EY  CONST_30  C25  N26  C22  N23     0.00   0.0  0
 9EY  CONST_31  C29  C28  C27  C25   180.00   0.0  0
 9EY  CONST_32  C31  C32  C27  C25   180.00   0.0  0
 9EY  CONST_35  C31  C32  C27  C28     0.00   0.0  0
 9EY  CONST_36  C31  C30  C29  C28     0.00   0.0  0
 9EY  CONST_37  C32  C27  C28  C29     0.00   0.0  0
 9EY  CONST_38  C32  C31  C30  C29     0.00   0.0  0
 9EY  CONST_39  C38  C39  N40  C32   180.00   0.0  0
 9EY  CONST_42  N8   C7   C6   C13     0.00   0.0  0
 9EY  CONST_43  C2   C7   C6   C13   180.00   0.0  0
 9EY  CONST_44  C4   C5   C6   C13   180.00   0.0  0
 9EY  CONST_45  C2   C3   C4   CL1   180.00   0.0  0
 9EY  CONST_46  C6   C5   C4   CL1   180.00   0.0  0
 9EY  CONST_47  N33  C30  C29  C28   180.00   0.0  0
 9EY  CONST_48  N33  C30  C31  C32   180.00   0.0  0
 9EY  CONST_49  O41  C39  N40  C32     0.00   0.0  0
 9EY  CONST_50  H56  N23  C22  C17     0.00   0.0  0
 9EY  CONST_51  H57  C24  N23  C22   180.00   0.0  0
 9EY  CONST_52  H59  C29  C28  C27   180.00   0.0  0
 9EY  CONST_53  H60  C31  C32  C27   180.00   0.0  0
 9EY  CONST_54  H44  C5   C4   C3    180.00   0.0  0
 9EY  CONST_55  H42  C2   C3   C4    180.00   0.0  0
 9EY  CONST_56  H43  C3   C4   C5    180.00   0.0  0
 9EY  CONST_57  H45  C9   N8   C7      0.00   0.0  0
 9EY  CONST_58  H58  C28  C27  C25     0.00   0.0  0
 9EY  CONST_59  H67  N40  C39  C38     0.00   0.0  0
 9EY  CONST_60  C29  C30  N33  C34   180.00   0.0  0
 9EY  CONST_61  C31  C30  N33  C34     0.00   0.0  0
 9EY  CONST_62  H61  N33  C30  C29     0.00   0.0  0
 9EY  CONST_63  C14  C15  N21  C17   180.00   0.0  0
 9EY  CONST_64  O16  C15  N21  C17     0.00   0.0  0
 9EY  CONST_65  O35  C34  N33  C30     0.00   0.0  0
 9EY  CONST_66  O36  C34  N33  C30   180.00   0.0  0
 9EY  CONST_67  H55  N21  C15  C14     0.00   0.0  0
 9EY  Var_01    C38  C20  C19  C18  -160.23  30.0  1
 9EY  Var_02    C20  C19  C18  C17   138.50  30.0  1
 9EY  Var_03    C39  C38  C20  C19    84.79  30.0  1
 9EY  Var_04    N40  C39  C38  C20    -8.58  30.0  1
 9EY  Var_05    C14  C13  C6   C5    -33.54  30.0  2
 9EY  Var_06    C6   C13  C14  C15   178.80   0.0  2
 9EY  Var_07    N21  C15  C14  C13   177.66  30.0  2
 9EY  Var_08    H62  C37  O36  C34  -178.92  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
 9EY  chir_01  C17  C18  N21  C22  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
 9EY  plan-1  C17  0.020
 9EY  plan-1  C22  0.020
 9EY  plan-1  C24  0.020
 9EY  plan-1  C27  0.020
 9EY  plan-1  N23  0.020
 9EY  plan-1  C25  0.020
 9EY  plan-1  N26  0.020
 9EY  plan-1  H57  0.020
 9EY  plan-1  H56  0.020
 9EY  plan-2  C13  0.020
 9EY  plan-2  C15  0.020
 9EY  plan-2  C6   0.020
 9EY  plan-2  C14  0.020
 9EY  plan-2  H46  0.020
 9EY  plan-2  H47  0.020
 9EY  plan-3  C34  0.020
 9EY  plan-3  N33  0.020
 9EY  plan-3  O35  0.020
 9EY  plan-3  O36  0.020
 9EY  plan-4  C27  0.020
 9EY  plan-4  C25  0.020
 9EY  plan-4  C28  0.020
 9EY  plan-4  C29  0.020
 9EY  plan-4  C30  0.020
 9EY  plan-4  C31  0.020
 9EY  plan-4  C32  0.020
 9EY  plan-4  N33  0.020
 9EY  plan-4  N40  0.020
 9EY  plan-4  H58  0.020
 9EY  plan-4  H59  0.020
 9EY  plan-4  H60  0.020
 9EY  plan-5  C7   0.020
 9EY  plan-5  N8   0.020
 9EY  plan-5  C9   0.020
 9EY  plan-5  N10  0.020
 9EY  plan-5  N11  0.020
 9EY  plan-5  N12  0.020
 9EY  plan-5  H45  0.020
 9EY  plan-6  C13  0.020
 9EY  plan-6  C2   0.020
 9EY  plan-6  C3   0.020
 9EY  plan-6  C4   0.020
 9EY  plan-6  C5   0.020
 9EY  plan-6  C6   0.020
 9EY  plan-6  C7   0.020
 9EY  plan-6  N8   0.020
 9EY  plan-6  H42  0.020
 9EY  plan-6  H43  0.020
 9EY  plan-6  H44  0.020
 9EY  plan-6  CL1  0.020
 9EY  plan-7  C17  0.020
 9EY  plan-7  C15  0.020
 9EY  plan-7  C14  0.020
 9EY  plan-7  O16  0.020
 9EY  plan-7  N21  0.020
 9EY  plan-7  H55  0.020
 9EY  plan-8  C32  0.020
 9EY  plan-8  C38  0.020
 9EY  plan-8  C39  0.020
 9EY  plan-8  N40  0.020
 9EY  plan-8  O41  0.020
 9EY  plan-8  H67  0.020
 9EY  plan-9  C34  0.020
 9EY  plan-9  C30  0.020
 9EY  plan-9  N33  0.020
 9EY  plan-9  H61  0.020

