# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 23:44:47 2020
#   Inital geometry file: a 175 line input string
#   Ligand name: N-{[(3R,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-naphthalen-1-yl-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]acetyl}-L-aspartic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)CN1C(=O)[C@@H](CC(=O)N[C@@H](CC(O)=O)C(O)=O)O[C@H](c2cccc3ccccc23)c4cc(Cl)ccc14
#
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
 IN0  IN0  'N-{[(3R,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-naphthalen-1-yl-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]acetyl}-L-aspartic acid'  ligand  69  40  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_IN0
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
 IN0  C1    C   C      0   0.052   0.4545  -0.8312  -1.6084
 IN0  C7    C   CH1    0  -0.029  -0.0712   0.4230  -0.9393
 IN0  C17   C   C      0   0.026  -1.5715   0.5710  -1.0120
 IN0  C28   C   C1     0  -0.365  -2.3465   0.2947   0.0845
 IN0  C27   C   C1     0  -0.259  -3.7509   0.4055   0.0260
 IN0  C26   C   C1     0  -0.326  -4.3702   0.7906  -1.1276
 IN0  C16   C   CR6    0   0.099  -3.6060   1.0883  -2.2803
 IN0  C29   C   CR16   0  -0.306  -4.2307   1.4892  -3.4844
 IN0  C30   C   CR16   0  -0.265  -3.4923   1.7756  -4.5992
 IN0  C31   C   CR16   0  -0.250  -2.0884   1.6728  -4.5540
 IN0  C33   C   CR16   0  -0.341  -1.4583   1.2847  -3.4025
 IN0  C15   C   CR6    0   0.136  -2.1895   0.9808  -2.2290
 IN0  O6    O   O2     0  -0.473   0.2967   0.4689   0.4206
 IN0  C5    C   CH1    0  -0.079   1.5813  -0.0027   0.7620
 IN0  C14   C   CH2    0  -0.586   1.7992   0.3777   2.2121
 IN0  C11   C   C      0   0.559   0.8835  -0.4264   3.1183
 IN0  O58   O   O      0  -0.520   0.9483  -1.6505   3.1515
 IN0  N23   N   NH1    0  -0.623   0.0699   0.2823   3.9018
 IN0  C38   C   CH1    0  -0.153  -0.8182  -0.3313   4.8650
 IN0  C61   C   CH2    0  -0.612  -1.4635   0.7670   5.7020
 IN0  C62   C   C      0   0.402  -0.4662   1.6026   6.5288
 IN0  O64   O   OC    -1  -0.618  -0.6729   2.8319   6.5829
 IN0  O63   O   O      0  -0.610   0.4503   0.9801   7.1006
 IN0  C60   C   C      0   0.413  -1.9226  -1.2022   4.2245
 IN0  O66   O   O      0  -0.624  -2.3653  -2.1124   4.9558
 IN0  O65   O   OC    -1  -0.578  -2.3192  -0.9013   3.0851
 IN0  C4    C   C      0   0.535   2.6493   0.6011  -0.1565
 IN0  O13   O   O      0  -0.456   3.3958   1.4824   0.2241
 IN0  N3    N   NT     0  -0.568   2.7180   0.0696  -1.4147
 IN0  C2    C   C      0   0.295   1.8338  -0.9625  -1.8164
 IN0  C8    C   C1     0  -0.297   2.3287  -2.1162  -2.4166
 IN0  C9    C   C1     0  -0.219   1.4777  -3.1301  -2.8184
 IN0  C20   C   C      0  -0.035   0.1176  -2.9950  -2.5975
 IN0  CL36  CL  CL     0  -0.122  -0.9612  -4.2578  -3.0868
 IN0  C21   C   C1     0  -0.247  -0.3927  -1.8640  -1.9865
 IN0  C43   C   CH2    0  -0.286   3.8065   0.4837  -2.3015
 IN0  C10   C   CT     0  -0.100   3.4348   1.4708  -3.4192
 IN0  C32   C   CH3    0  -0.646   4.7457   1.8173  -4.1306
 IN0  C25   C   CH3    0  -0.649   2.8272   2.7516  -2.8493
 IN0  C24   C   CH3    0  -0.657   2.4786   0.8394  -4.4304
 IN0  H7    H   HCH1   0   0.238   0.3860   1.2818  -1.4556
 IN0  H28   H   H      0   0.314  -1.8993  -0.0114   1.0210
 IN0  H27   H   H      0   0.252  -4.3292   0.1743   0.9111
 IN0  H26   H   H      0   0.255  -5.4493   0.8724  -1.1769
 IN0  H29   H   HCR6   0   0.256  -5.3111   1.5661  -3.5094
 IN0  H30   H   HCR6   0   0.259  -3.9803   2.0828  -5.5146
 IN0  H31   H   HCR6   0   0.258  -1.5049   1.9036  -5.4357
 IN0  H33   H   HCR6   0   0.230  -0.3794   1.2136  -3.4016
 IN0  H5    H   HCH1   0   0.261   1.6302  -1.0966   0.6823
 IN0  H141  H   HCH2   0   0.279   2.8242   0.1340   2.4990
 IN0  H142  H   HCH2   0   0.261   1.6740   1.4533   2.3421
 IN0  H23   H   HNH1   0   0.388   0.0114   1.2767   3.7539
 IN0  H38   H   HCH1   0   0.217  -0.2239  -0.9612   5.5310
 IN0  H611  H   HCH2   0   0.213  -2.0659   1.4160   5.0592
 IN0  H612  H   HCH2   0   0.244  -2.1606   0.2890   6.3979
 IN0  H8    H   H      0   0.286   3.3910  -2.2468  -2.5674
 IN0  H9    H   H      0   0.288   1.8790  -4.0191  -3.2846
 IN0  H21   H   H      0   0.283  -1.4573  -1.7774  -1.8156
 IN0  H431  H   HCH2   0   0.259   4.2509  -0.4064  -2.7482
 IN0  H432  H   HCH2   0   0.262   4.5776   0.9310  -1.6771
 IN0  H321  H   HCH3   0   0.233   4.5643   2.5173  -4.9476
 IN0  H322  H   HCH3   0   0.229   5.4563   2.2850  -3.4453
 IN0  H323  H   HCH3   0   0.229   5.2209   0.9300  -4.5540
 IN0  H251  H   HCH3   0   0.230   3.5083   3.2376  -2.1494
 IN0  H252  H   HCH3   0   0.232   2.6154   3.4600  -3.6526
 IN0  H253  H   HCH3   0   0.227   1.8874   2.5692  -2.3244
 IN0  H241  H   HCH3   0   0.233   2.8893  -0.0807  -4.8521
 IN0  H242  H   HCH3   0   0.229   1.5124   0.5897  -3.9912
 IN0  H243  H   HCH3   0   0.235   2.2922   1.5280  -5.2568

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
 IN0  C1   C7    single    1.516  0.020  1.516
 IN0  C1   C2    aromatic  1.401  0.020  1.401
 IN0  C1   C21   aromatic  1.388  0.020  1.388
 IN0  C7   C17   single    1.509  0.020  1.509
 IN0  C7   O6    single    1.410  0.020  1.410
 IN0  C7   H7    single    0.970  0.020  1.090
 IN0  C17  C28   aromatic  1.371  0.020  1.371
 IN0  C17  C15   aromatic  1.425  0.020  1.425
 IN0  C28  C27   aromatic  1.410  0.020  1.410
 IN0  C28  H28   single    0.930  0.020  1.080
 IN0  C27  C26   aromatic  1.365  0.020  1.365
 IN0  C27  H27   single    0.930  0.020  1.080
 IN0  C26  C16   aromatic  1.415  0.020  1.415
 IN0  C26  H26   single    0.930  0.020  1.080
 IN0  C16  C29   aromatic  1.414  0.020  1.414
 IN0  C16  C15   aromatic  1.421  0.020  1.421
 IN0  C29  C30   aromatic  1.368  0.020  1.368
 IN0  C29  H29   single    0.930  0.020  1.080
 IN0  C30  C31   aromatic  1.408  0.020  1.408
 IN0  C30  H30   single    0.930  0.020  1.080
 IN0  C31  C33   aromatic  1.369  0.020  1.369
 IN0  C31  H31   single    0.930  0.020  1.080
 IN0  C33  C15   aromatic  1.416  0.020  1.416
 IN0  C33  H33   single    0.930  0.020  1.080
 IN0  O6   C5    single    1.410  0.020  1.410
 IN0  C5   C14   single    1.515  0.020  1.515
 IN0  C5   C4    single    1.533  0.020  1.533
 IN0  C5   H5    single    0.970  0.020  1.090
 IN0  C14  C11   single    1.519  0.020  1.519
 IN0  C14  H141  single    0.970  0.020  1.090
 IN0  C14  H142  single    0.970  0.020  1.090
 IN0  C11  O58   double    1.226  0.020  1.226
 IN0  C11  N23   single    1.333  0.020  1.333
 IN0  N23  C38   single    1.447  0.020  1.447
 IN0  N23  H23   single    0.860  0.020  1.020
 IN0  C38  C61   single    1.524  0.020  1.524
 IN0  C38  C60   single    1.545  0.020  1.545
 IN0  C38  H38   single    0.970  0.020  1.090
 IN0  C61  C62   single    1.542  0.020  1.542
 IN0  C61  H611  single    0.970  0.020  1.090
 IN0  C61  H612  single    0.970  0.020  1.090
 IN0  C62  O64   deloc     1.248  0.020  1.248
 IN0  C62  O63   deloc     1.247  0.020  1.247
 IN0  C60  O66   deloc     1.249  0.020  1.249
 IN0  C60  O65   deloc     1.243  0.020  1.243
 IN0  C4   O13   double    1.216  0.020  1.216
 IN0  C4   N3    single    1.368  0.020  1.368
 IN0  N3   C2    single    1.417  0.020  1.417
 IN0  N3   C43   single    1.464  0.020  1.464
 IN0  C2   C8    aromatic  1.391  0.020  1.391
 IN0  C8   C9    aromatic  1.383  0.020  1.383
 IN0  C8   H8    single    0.930  0.020  1.080
 IN0  C9   C20   aromatic  1.385  0.020  1.385
 IN0  C9   H9    single    0.930  0.020  1.080
 IN0  C20  CL36  single    1.731  0.020  1.731
 IN0  C20  C21   aromatic  1.383  0.020  1.383
 IN0  C21  H21   single    0.930  0.020  1.080
 IN0  C43  C10   single    1.537  0.020  1.537
 IN0  C43  H431  single    0.970  0.020  1.090
 IN0  C43  H432  single    0.970  0.020  1.090
 IN0  C10  C32   single    1.531  0.020  1.531
 IN0  C10  C25   single    1.528  0.020  1.528
 IN0  C10  C24   single    1.528  0.020  1.528
 IN0  C32  H321  single    0.970  0.020  1.090
 IN0  C32  H322  single    0.970  0.020  1.090
 IN0  C32  H323  single    0.970  0.020  1.090
 IN0  C25  H251  single    0.970  0.020  1.090
 IN0  C25  H252  single    0.970  0.020  1.090
 IN0  C25  H253  single    0.970  0.020  1.090
 IN0  C24  H241  single    0.970  0.020  1.090
 IN0  C24  H242  single    0.970  0.020  1.090
 IN0  C24  H243  single    0.970  0.020  1.090

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
 IN0  C21   C1   C2    119.38  3.000
 IN0  C21   C1   C7    121.61  3.000
 IN0  C2    C1   C7    118.99  3.000
 IN0  H7    C7   O6    108.57  3.000
 IN0  H7    C7   C17   108.28  3.000
 IN0  O6    C7   C17   107.62  3.000
 IN0  H7    C7   C1    107.12  3.000
 IN0  O6    C7   C1    111.24  3.000
 IN0  C17   C7   C1    113.87  3.000
 IN0  C15   C17  C28   119.72  3.000
 IN0  C15   C17  C7    120.02  3.000
 IN0  C28   C17  C7    120.25  3.000
 IN0  H28   C28  C27   118.02  3.000
 IN0  H28   C28  C17   121.04  3.000
 IN0  C27   C28  C17   120.94  3.000
 IN0  H27   C27  C26   120.61  3.000
 IN0  H27   C27  C28   118.78  3.000
 IN0  C26   C27  C28   120.61  3.000
 IN0  H26   C26  C16   119.02  3.000
 IN0  H26   C26  C27   120.78  3.000
 IN0  C16   C26  C27   120.20  3.000
 IN0  C15   C16  C29   119.49  3.000
 IN0  C15   C16  C26   119.53  3.000
 IN0  C29   C16  C26   120.98  3.000
 IN0  H29   C29  C30   120.32  3.000
 IN0  H29   C29  C16   118.69  3.000
 IN0  C30   C29  C16   120.99  3.000
 IN0  H30   C30  C31   119.84  3.000
 IN0  H30   C30  C29   120.37  3.000
 IN0  C31   C30  C29   119.79  3.000
 IN0  H31   C31  C33   119.85  3.000
 IN0  H31   C31  C30   119.72  3.000
 IN0  C33   C31  C30   120.43  3.000
 IN0  H33   C33  C15   120.03  3.000
 IN0  H33   C33  C31   118.60  3.000
 IN0  C15   C33  C31   121.36  3.000
 IN0  C33   C15  C16   117.94  3.000
 IN0  C33   C15  C17   123.07  3.000
 IN0  C16   C15  C17   118.99  3.000
 IN0  C5    O6   C7    117.41  3.000
 IN0  H5    C5   C4    108.55  3.000
 IN0  H5    C5   C14   108.26  3.000
 IN0  C4    C5   C14   112.00  3.000
 IN0  H5    C5   O6    110.86  3.000
 IN0  C4    C5   O6    110.97  3.000
 IN0  C14   C5   O6    106.19  3.000
 IN0  H142  C14  H141  107.25  3.000
 IN0  H142  C14  C11   112.45  3.000
 IN0  H141  C14  C11   106.93  3.000
 IN0  H142  C14  C5    110.19  3.000
 IN0  H141  C14  C5    109.30  3.000
 IN0  C11   C14  C5    110.58  3.000
 IN0  N23   C11  O58   123.15  3.000
 IN0  N23   C11  C14   115.92  3.000
 IN0  O58   C11  C14   120.85  3.000
 IN0  H23   N23  C38   118.75  3.000
 IN0  H23   N23  C11   118.29  3.000
 IN0  C38   N23  C11   122.71  3.000
 IN0  H38   C38  C60   108.45  3.000
 IN0  H38   C38  C61   108.11  3.000
 IN0  C60   C38  C61   109.33  3.000
 IN0  H38   C38  N23   108.45  3.000
 IN0  C60   C38  N23   113.69  3.000
 IN0  C61   C38  N23   108.66  3.000
 IN0  H612  C61  H611  106.37  3.000
 IN0  H612  C61  C62   107.91  3.000
 IN0  H611  C61  C62   110.47  3.000
 IN0  H612  C61  C38   107.70  3.000
 IN0  H611  C61  C38   109.75  3.000
 IN0  C62   C61  C38   114.28  3.000
 IN0  O63   C62  O64   126.42  3.000
 IN0  O63   C62  C61   116.80  3.000
 IN0  O64   C62  C61   116.76  3.000
 IN0  O65   C60  O66   126.87  3.000
 IN0  O65   C60  C38   118.12  3.000
 IN0  O66   C60  C38   114.92  3.000
 IN0  N3    C4   O13   122.60  3.000
 IN0  N3    C4   C5    115.67  3.000
 IN0  O13   C4   C5    121.72  3.000
 IN0  C43   N3   C2    119.88  3.000
 IN0  C43   N3   C4    119.00  3.000
 IN0  C2    N3   C4    120.83  3.000
 IN0  C8    C2   N3    120.28  3.000
 IN0  C8    C2   C1    119.47  3.000
 IN0  N3    C2   C1    120.25  3.000
 IN0  H8    C8   C9    118.39  3.000
 IN0  H8    C8   C2    120.66  3.000
 IN0  C9    C8   C2    120.94  3.000
 IN0  H9    C9   C20   120.91  3.000
 IN0  H9    C9   C8    119.97  3.000
 IN0  C20   C9   C8    119.11  3.000
 IN0  C21   C20  CL36  119.43  3.000
 IN0  C21   C20  C9    120.85  3.000
 IN0  CL36  C20  C9    119.72  3.000
 IN0  H21   C21  C20   119.90  3.000
 IN0  H21   C21  C1    119.87  3.000
 IN0  C20   C21  C1    120.23  3.000
 IN0  H432  C43  H431  106.36  3.000
 IN0  H432  C43  C10   108.94  3.000
 IN0  H431  C43  C10   108.96  3.000
 IN0  H432  C43  N3    107.19  3.000
 IN0  H431  C43  N3    108.68  3.000
 IN0  C10   C43  N3    116.26  3.000
 IN0  C24   C10  C25   110.14  3.000
 IN0  C24   C10  C32   108.77  3.000
 IN0  C25   C10  C32   108.91  3.000
 IN0  C24   C10  C43   111.54  3.000
 IN0  C25   C10  C43   111.31  3.000
 IN0  C32   C10  C43   106.03  3.000
 IN0  H323  C32  H322  107.94  3.000
 IN0  H323  C32  H321  107.66  3.000
 IN0  H322  C32  H321  107.66  3.000
 IN0  H323  C32  C10   111.64  3.000
 IN0  H322  C32  C10   111.24  3.000
 IN0  H321  C32  C10   110.53  3.000
 IN0  H253  C25  H252  107.17  3.000
 IN0  H253  C25  H251  107.66  3.000
 IN0  H252  C25  H251  107.71  3.000
 IN0  H253  C25  C10   112.43  3.000
 IN0  H252  C25  C10   110.28  3.000
 IN0  H251  C25  C10   111.38  3.000
 IN0  H243  C24  H242  107.34  3.000
 IN0  H243  C24  H241  107.66  3.000
 IN0  H242  C24  H241  107.21  3.000
 IN0  H243  C24  C10   110.31  3.000
 IN0  H242  C24  C10   112.49  3.000
 IN0  H241  C24  C10   111.61  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
 IN0  CONST_01  C9    C8   C2   C1      0.00   0.0  0
 IN0  CONST_02  C9    C20  C21  C1      0.00   0.0  0
 IN0  CONST_03  C26   C27  C28  C17     0.00   0.0  0
 IN0  CONST_04  C26   C16  C15  C17     0.00   0.0  0
 IN0  CONST_05  C29   C16  C15  C17   180.00   0.0  0
 IN0  CONST_06  C31   C33  C15  C17   180.00   0.0  0
 IN0  CONST_07  C16   C15  C17  C28     0.00   0.0  0
 IN0  CONST_08  C33   C15  C17  C28   180.00   0.0  0
 IN0  CONST_09  C16   C26  C27  C28     0.00   0.0  0
 IN0  CONST_10  C15   C17  C28  C27     0.00   0.0  0
 IN0  CONST_11  C29   C16  C26  C27   180.00   0.0  0
 IN0  CONST_12  C15   C16  C26  C27     0.00   0.0  0
 IN0  CONST_13  C30   C29  C16  C26   180.00   0.0  0
 IN0  CONST_14  C33   C15  C16  C26   180.00   0.0  0
 IN0  CONST_15  C31   C30  C29  C16     0.00   0.0  0
 IN0  CONST_16  C31   C33  C15  C16     0.00   0.0  0
 IN0  CONST_17  C33   C15  C16  C29     0.00   0.0  0
 IN0  CONST_18  C33   C31  C30  C29     0.00   0.0  0
 IN0  CONST_19  C15   C16  C29  C30     0.00   0.0  0
 IN0  CONST_20  C15   C33  C31  C30     0.00   0.0  0
 IN0  CONST_21  C20   C21  C1   C2      0.00   0.0  0
 IN0  CONST_22  C20   C9   C8   C2      0.00   0.0  0
 IN0  CONST_23  C21   C1   C2   C8      0.00   0.0  0
 IN0  CONST_24  C21   C20  C9   C8      0.00   0.0  0
 IN0  CONST_25  C27   C28  C17  C7    180.00   0.0  0
 IN0  CONST_26  C16   C15  C17  C7    180.00   0.0  0
 IN0  CONST_27  C33   C15  C17  C7      0.00   0.0  0
 IN0  CONST_28  C2    N3   C4   C5      0.00   0.0  0
 IN0  CONST_29  CL36  C20  C21  C1    180.00   0.0  0
 IN0  CONST_30  CL36  C20  C9   C8    180.00   0.0  0
 IN0  CONST_31  C43   N3   C4   C5    180.00   0.0  0
 IN0  CONST_32  C2    N3   C4   O13   180.00   0.0  0
 IN0  CONST_33  H8    C8   C2   C1    180.00   0.0  0
 IN0  CONST_34  H21   C21  C1   C7      0.00   0.0  0
 IN0  CONST_35  H28   C28  C17  C7      0.00   0.0  0
 IN0  CONST_36  H27   C27  C28  C17   180.00   0.0  0
 IN0  CONST_37  H33   C33  C15  C17     0.00   0.0  0
 IN0  CONST_38  H26   C26  C27  C28   180.00   0.0  0
 IN0  CONST_39  H29   C29  C16  C26     0.00   0.0  0
 IN0  CONST_40  H30   C30  C29  C16   180.00   0.0  0
 IN0  CONST_41  H31   C31  C30  C29   180.00   0.0  0
 IN0  CONST_42  H9    C9   C8   C2    180.00   0.0  0
 IN0  CONST_43  C43   N3   C4   O13     0.00   0.0  0
 IN0  CONST_44  C38   N23  C11  C14   180.00   0.0  0
 IN0  CONST_45  C38   N23  C11  O58     0.00   0.0  0
 IN0  CONST_46  H23   N23  C11  C14     0.00   0.0  0
 IN0  Var_01    C4    N3   C2   C1     49.61  30.0  1
 IN0  Var_02    C10   C43  N3   C4   -104.23  30.0  3
 IN0  Var_03    O58   C11  C14  C5     60.37  30.0  3
 IN0  Var_04    C32   C10  C43  N3    176.08  30.0  3
 IN0  Var_05    O64   C62  C61  C38   139.48  30.0  3
 IN0  Var_06    H321  C32  C10  C43   179.78  30.0  3
 IN0  Var_07    H251  C25  C10  C43    57.67  30.0  3
 IN0  Var_08    H241  C24  C10  C43   -55.77  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
 IN0  chir_01  C7   C1   C17  O6   negativ
 IN0  chir_02  C5   O6   C14  C4   positiv
 IN0  chir_03  C38  N23  C61  C60  negativ

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
 IN0  plan-1  C7    0.020
 IN0  plan-1  C17   0.020
 IN0  plan-1  C28   0.020
 IN0  plan-1  C27   0.020
 IN0  plan-1  C26   0.020
 IN0  plan-1  C16   0.020
 IN0  plan-1  C29   0.020
 IN0  plan-1  C30   0.020
 IN0  plan-1  C31   0.020
 IN0  plan-1  C33   0.020
 IN0  plan-1  C15   0.020
 IN0  plan-1  H28   0.020
 IN0  plan-1  H27   0.020
 IN0  plan-1  H26   0.020
 IN0  plan-1  H29   0.020
 IN0  plan-1  H30   0.020
 IN0  plan-1  H31   0.020
 IN0  plan-1  H33   0.020
 IN0  plan-2  C1    0.020
 IN0  plan-2  C7    0.020
 IN0  plan-2  N3    0.020
 IN0  plan-2  C2    0.020
 IN0  plan-2  C8    0.020
 IN0  plan-2  C9    0.020
 IN0  plan-2  C20   0.020
 IN0  plan-2  CL36  0.020
 IN0  plan-2  C21   0.020
 IN0  plan-2  H8    0.020
 IN0  plan-2  H9    0.020
 IN0  plan-2  H21   0.020
 IN0  plan-3  C14   0.020
 IN0  plan-3  C11   0.020
 IN0  plan-3  O58   0.020
 IN0  plan-3  N23   0.020
 IN0  plan-3  C38   0.020
 IN0  plan-3  H23   0.020
 IN0  plan-4  C5    0.020
 IN0  plan-4  C4    0.020
 IN0  plan-4  O13   0.020
 IN0  plan-4  N3    0.020
 IN0  plan-4  C2    0.020
 IN0  plan-4  C43   0.020
 IN0  plan-5  C61   0.020
 IN0  plan-5  C62   0.020
 IN0  plan-5  O64   0.020
 IN0  plan-5  O63   0.020
 IN0  plan-6  C38   0.020
 IN0  plan-6  C60   0.020
 IN0  plan-6  O66   0.020
 IN0  plan-6  O65   0.020

