# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug  1 20:40:34 2021
#   Inital geometry file: a 196 line input string
#   Ligand name: Nalpha-acetyl-N-[(3S)-1-(biphenyl-4-ylmethyl)-2-oxoazepan-3-yl]-3,4-diphosphono-L-phenylalaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N[C@@H](Cc1ccc(c(c1)[P](O)(O)=O)[P](O)(O)=O)C(=O)N[C@H]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O
#
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
 876  876  Nalpha-acetyl-N-[(3S)-1-(biphenyl-4-ylmethyl)-2-oxoazepan-3-yl]-3,4-diphosphono-L-phenylalaninamide  ligand  79  44  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_876
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
 876  C1    C  CR16  0  -0.292  19.4879  26.7147  18.3834
 876  C2    C  CR16  0  -0.243  18.7856  27.5893  17.5686
 876  C3    C  CR6   0  -0.291  17.3945  27.5759  17.5177
 876  C4    C  CR6   0  -0.252  16.7031  26.6280  18.2952
 876  C5    C  CR16  0  -0.297  17.4266  25.7723  19.1183
 876  C6    C  CR6   0   0.163  18.8157  25.8049  19.1829
 876  C7    C  CH2   0  -0.524  19.5518  24.9254  20.1458
 876  C8    C  CH1   0  -0.221  19.5884  25.5762  21.5469
 876  C9    C  C     0   0.573  20.3826  24.6768  22.4845
 876  N10   N  NH1   0  -0.641  19.6646  23.7095  23.0732
 876  N11   N  NH1   0  -0.627  20.1769  26.8848  21.5070
 876  C12   C  C     0   0.529  19.4586  28.0264  21.5430
 876  C13   C  CH3   0  -0.777  20.2608  29.2879  21.3508
 876  O14   O  O     0  -0.489  18.2483  28.0482  21.7052
 876  O15   O  O     0  -0.481  21.5828  24.8213  22.6507
 876  C16   C  CH1   0  -0.182  20.2949  22.6276  23.7824
 876  C17   C  CH2   0  -0.438  19.2341  21.8243  24.5580
 876  C18   C  CH2   0  -0.479  19.5873  20.3632  24.8204
 876  C19   C  CH2   0  -0.423  20.9262  20.1107  25.5024
 876  C20   C  CH2   0  -0.349  22.1115  20.8022  24.8179
 876  N21   N  NT    0  -0.434  21.9834  20.9149  23.3709
 876  C22   C  C     0   0.551  21.0764  21.7383  22.8043
 876  C23   C  CH2   0  -0.425  22.6986  19.9436  22.5554
 876  C24   C  CR6   0   0.118  22.0601  18.5790  22.5936
 876  O25   O  O     0  -0.485  20.8644  21.7881  21.6023
 876  P26   P  P     0   1.388  16.6199  28.7591  16.3875
 876  C27   C  CR16  0  -0.274  20.8853  18.3191  21.8904
 876  C28   C  CR16  0  -0.300  20.2793  17.0766  21.9586
 876  C29   C  CR6   0   0.081  20.8265  16.0490  22.7306
 876  C30   C  CR16  0  -0.300  22.0044  16.3107  23.4290
 876  C31   C  CR16  0  -0.285  22.6099  17.5572  23.3588
 876  C32   C  CR6   0   0.089  20.1751  14.7255  22.7983
 876  C59   C  CR16  0  -0.312  20.9340  13.5547  22.8523
 876  C60   C  CR16  0  -0.240  20.3209  12.3117  22.9122
 876  C61   C  CR16  0  -0.267  18.9355  12.2146  22.9189
 876  C62   C  CR16  0  -0.240  18.1695  13.3718  22.8661
 876  C63   C  CR16  0  -0.311  18.7833  14.6144  22.8066
 876  P69   P  P     0   1.384  14.9006  26.4787  18.3924
 876  O70   O  OH1   0  -0.735  14.5017  26.5763  16.8490
 876  O71   O  O     0  -0.694  14.2051  27.3747  19.3444
 876  O72   O  OH1   0  -0.739  14.6677  24.9169  18.7064
 876  O73   O  O     0  -0.696  16.2534  28.2626  15.0411
 876  O74   O  OH1   0  -0.739  17.6585  29.9886  16.3466
 876  O75   O  OH1   0  -0.736  15.4555  29.3392  17.3147
 876  H1    H  HCR6  0   0.267  20.5696  26.7558  18.3976
 876  H2    H  HCR6  0   0.272  19.3481  28.2979  16.9768
 876  H5    H  HCR6  0   0.264  16.9067  25.0487  19.7339
 876  H71   H  HCH2  0   0.273  19.0737  23.9470  20.2204
 876  H72A  H  HCH2  0   0.273  20.5743  24.7566  19.8006
 876  H8    H  HCH1  0   0.295  18.5653  25.6838  21.9109
 876  H10   H  HNH1  0   0.403  18.6948  23.6054  22.8180
 876  H11   H  HNH1  0   0.398  21.1739  26.9397  21.3702
 876  H131  H  HCH3  0   0.265  20.0014  30.0113  22.1223
 876  H132  H  HCH3  0   0.249  21.3371  29.1281  21.3679
 876  H133  H  HCH3  0   0.266  19.9976  29.7288  20.3884
 876  H16   H  HCH1  0   0.286  20.9937  23.0726  24.4922
 876  H171  H  HCH2  0   0.253  19.0300  22.3423  25.4970
 876  H172  H  HCH2  0   0.246  18.3023  21.8337  23.9862
 876  H181  H  HCH2  0   0.254  18.7952  19.9264  25.4314
 876  H182  H  HCH2  0   0.239  19.5627  19.8103  23.8778
 876  H191  H  HCH2  0   0.236  20.8928  20.4453  26.5419
 876  H192  H  HCH2  0   0.240  21.0944  19.0322  25.5266
 876  H201  H  HCH2  0   0.264  22.2717  21.7937  25.2432
 876  H202  H  HCH2  0   0.275  23.0300  20.2532  25.0246
 876  H231  H  HCH2  0   0.276  22.7502  20.3150  21.5337
 876  H232  H  HCH2  0   0.272  23.7230  19.8824  22.9263
 876  H27   H  HCR6  0   0.256  20.4410  19.0918  21.2757
 876  H28   H  HCR6  0   0.253  19.3785  16.8990  21.3842
 876  H30   H  HCR6  0   0.253  22.4478  15.5438  24.0520
 876  H31   H  HCR6  0   0.254  23.5207  17.7380  23.9179
 876  H59   H  HCR6  0   0.254  22.0151  13.6123  22.8275
 876  H60   H  HCR6  0   0.258  20.9293  11.4172  22.9463
 876  H61   H  HCR6  0   0.257  18.4568  11.2450  22.9655
 876  H62   H  HCR6  0   0.257  17.0891  13.3087  22.8780
 876  H63   H  HCR6  0   0.254  18.1705  15.5071  22.7852
 876  H70   H  HOH1  0   0.496  13.5800  26.8188  16.6845
 876  H72   H  HOH1  0   0.495  14.3001  24.7521  19.5842
 876  H74   H  HOH1  0   0.495  18.1322  30.0638  15.5079
 876  H75   H  HOH1  0   0.495  14.7410  29.7831  16.8373

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
 876  C1   C2    aromatic  1.386  0.020  1.386
 876  C1   C6    aromatic  1.385  0.020  1.385
 876  C1   H1    single    0.930  0.020  1.080
 876  C2   C3    aromatic  1.392  0.020  1.392
 876  C2   H2    single    0.930  0.020  1.080
 876  C3   C4    aromatic  1.408  0.020  1.408
 876  C3   P26   single    1.810  0.020  1.810
 876  C4   C5    aromatic  1.390  0.020  1.390
 876  C4   P69   single    1.811  0.020  1.811
 876  C5   C6    aromatic  1.391  0.020  1.391
 876  C5   H5    single    0.930  0.020  1.080
 876  C6   C7    single    1.498  0.020  1.498
 876  C7   C8    single    1.545  0.020  1.545
 876  C7   H71   single    0.970  0.020  1.090
 876  C7   H72A  single    0.970  0.020  1.090
 876  C8   C9    single    1.523  0.020  1.523
 876  C8   N11   single    1.435  0.020  1.435
 876  C8   H8    single    0.970  0.020  1.090
 876  C9   N10   single    1.341  0.020  1.341
 876  C9   O15   double    1.220  0.020  1.220
 876  N10  C16   single    1.439  0.020  1.439
 876  N10  H10   single    0.860  0.020  1.020
 876  N11  C12   single    1.349  0.020  1.349
 876  N11  H11   single    0.860  0.020  1.020
 876  C12  C13   single    1.507  0.020  1.507
 876  C12  O14   double    1.221  0.020  1.221
 876  C13  H131  single    0.970  0.020  1.090
 876  C13  H132  single    0.970  0.020  1.090
 876  C13  H133  single    0.970  0.020  1.090
 876  C16  C17   single    1.540  0.020  1.540
 876  C16  C22   single    1.536  0.020  1.536
 876  C16  H16   single    0.970  0.020  1.090
 876  C17  C18   single    1.526  0.020  1.526
 876  C17  H171  single    0.970  0.020  1.090
 876  C17  H172  single    0.970  0.020  1.090
 876  C18  C19   single    1.524  0.020  1.524
 876  C18  H181  single    0.970  0.020  1.090
 876  C18  H182  single    0.970  0.020  1.090
 876  C19  C20   single    1.533  0.020  1.533
 876  C19  H191  single    0.970  0.020  1.090
 876  C19  H192  single    0.970  0.020  1.090
 876  C20  N21   single    1.457  0.020  1.457
 876  C20  H201  single    0.970  0.020  1.090
 876  C20  H202  single    0.970  0.020  1.090
 876  N21  C22   single    1.350  0.020  1.350
 876  N21  C23   single    1.456  0.020  1.456
 876  C22  O25   double    1.222  0.020  1.222
 876  C23  C24   single    1.507  0.020  1.507
 876  C23  H231  single    0.970  0.020  1.090
 876  C23  H232  single    0.970  0.020  1.090
 876  C24  C27   aromatic  1.394  0.020  1.394
 876  C24  C31   aromatic  1.390  0.020  1.390
 876  P26  O73   double    1.481  0.020  1.481
 876  P26  O74   single    1.610  0.020  1.610
 876  P26  O75   single    1.598  0.020  1.598
 876  C27  C28   aromatic  1.384  0.020  1.384
 876  C27  H27   single    0.930  0.020  1.080
 876  C28  C29   aromatic  1.397  0.020  1.397
 876  C28  H28   single    0.930  0.020  1.080
 876  C29  C30   aromatic  1.394  0.020  1.394
 876  C29  C32   single    1.477  0.020  1.477
 876  C30  C31   aromatic  1.387  0.020  1.387
 876  C30  H30   single    0.930  0.020  1.080
 876  C31  H31   single    0.930  0.020  1.080
 876  C32  C59   aromatic  1.396  0.020  1.396
 876  C32  C63   aromatic  1.396  0.020  1.396
 876  C59  C60   aromatic  1.387  0.020  1.387
 876  C59  H59   single    0.930  0.020  1.080
 876  C60  C61   aromatic  1.389  0.020  1.389
 876  C60  H60   single    0.930  0.020  1.080
 876  C61  C62   aromatic  1.389  0.020  1.389
 876  C61  H61   single    0.930  0.020  1.080
 876  C62  C63   aromatic  1.387  0.020  1.387
 876  C62  H62   single    0.930  0.020  1.080
 876  C63  H63   single    0.930  0.020  1.080
 876  P69  O70   single    1.597  0.020  1.597
 876  P69  O71   double    1.481  0.020  1.481
 876  P69  O72   single    1.610  0.020  1.610
 876  O70  H70   single    0.850  0.020  0.980
 876  O72  H72   single    0.850  0.020  0.980
 876  O74  H74   single    0.850  0.020  0.980
 876  O75  H75   single    0.850  0.020  0.980

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
 876  H1    C1   C6    120.15  3.000
 876  H1    C1   C2    119.34  3.000
 876  C6    C1   C2    120.51  3.000
 876  H2    C2   C3    120.42  3.000
 876  H2    C2   C1    118.14  3.000
 876  C3    C2   C1    121.44  3.000
 876  P26   C3   C4    125.09  3.000
 876  P26   C3   C2    116.36  3.000
 876  C4    C3   C2    118.50  3.000
 876  P69   C4   C5    115.81  3.000
 876  P69   C4   C3    125.03  3.000
 876  C5    C4   C3    119.07  3.000
 876  H5    C5   C6    117.95  3.000
 876  H5    C5   C4    119.86  3.000
 876  C6    C5   C4    122.19  3.000
 876  C7    C6   C5    120.46  3.000
 876  C7    C6   C1    121.22  3.000
 876  C5    C6   C1    118.24  3.000
 876  H72A  C7   H71   107.04  3.000
 876  H72A  C7   C8    109.24  3.000
 876  H71   C7   C8    109.02  3.000
 876  H72A  C7   C6    110.34  3.000
 876  H71   C7   C6    110.79  3.000
 876  C8    C7   C6    110.32  3.000
 876  H8    C8   N11   107.69  3.000
 876  H8    C8   C9    109.98  3.000
 876  N11   C8   C9    109.99  3.000
 876  H8    C8   C7    108.77  3.000
 876  N11   C8   C7    111.62  3.000
 876  C9    C8   C7    108.77  3.000
 876  O15   C9   N10   123.52  3.000
 876  O15   C9   C8    121.79  3.000
 876  N10   C9   C8    114.66  3.000
 876  H10   N10  C16   117.93  3.000
 876  H10   N10  C9    118.58  3.000
 876  C16   N10  C9    121.62  3.000
 876  H11   N11  C12   118.96  3.000
 876  H11   N11  C8    117.32  3.000
 876  C12   N11  C8    123.53  3.000
 876  O14   C12  C13   121.97  3.000
 876  O14   C12  N11   123.10  3.000
 876  C13   C12  N11   114.92  3.000
 876  H133  C13  H132  108.17  3.000
 876  H133  C13  H131  107.40  3.000
 876  H132  C13  H131  108.78  3.000
 876  H133  C13  C12   108.80  3.000
 876  H132  C13  C12   113.67  3.000
 876  H131  C13  C12   109.81  3.000
 876  H16   C16  C22   108.94  3.000
 876  H16   C16  C17   109.05  3.000
 876  C22   C16  C17   111.67  3.000
 876  H16   C16  N10   107.13  3.000
 876  C22   C16  N10   110.14  3.000
 876  C17   C16  N10   109.80  3.000
 876  H172  C17  H171  106.64  3.000
 876  H172  C17  C18   107.18  3.000
 876  H171  C17  C18   110.47  3.000
 876  H172  C17  C16   108.61  3.000
 876  H171  C17  C16   108.32  3.000
 876  C18   C17  C16   115.25  3.000
 876  H182  C18  H181  105.31  3.000
 876  H182  C18  C19   108.78  3.000
 876  H181  C18  C19   108.71  3.000
 876  H182  C18  C17   109.32  3.000
 876  H181  C18  C17   108.15  3.000
 876  C19   C18  C17   116.04  3.000
 876  H192  C19  H191  106.63  3.000
 876  H192  C19  C20   109.65  3.000
 876  H191  C19  C20   108.07  3.000
 876  H192  C19  C18   108.00  3.000
 876  H191  C19  C18   110.38  3.000
 876  C20   C19  C18   113.87  3.000
 876  H202  C20  H201  105.08  3.000
 876  H202  C20  N21   107.54  3.000
 876  H201  C20  N21   109.26  3.000
 876  H202  C20  C19   109.86  3.000
 876  H201  C20  C19   110.45  3.000
 876  N21   C20  C19   114.22  3.000
 876  C23   N21  C22   120.13  3.000
 876  C23   N21  C20   117.48  3.000
 876  C22   N21  C20   121.55  3.000
 876  O25   C22  N21   123.68  3.000
 876  O25   C22  C16   120.98  3.000
 876  N21   C22  C16   115.34  3.000
 876  H232  C23  H231  107.08  3.000
 876  H232  C23  C24   109.78  3.000
 876  H231  C23  C24   110.66  3.000
 876  H232  C23  N21   107.95  3.000
 876  H231  C23  N21   108.75  3.000
 876  C24   C23  N21   112.44  3.000
 876  C31   C24  C27   118.30  3.000
 876  C31   C24  C23   120.80  3.000
 876  C27   C24  C23   120.88  3.000
 876  O75   P26  O74   101.98  3.000
 876  O75   P26  O73   117.97  3.000
 876  O74   P26  O73   113.12  3.000
 876  O75   P26  C3    100.77  3.000
 876  O74   P26  C3    103.83  3.000
 876  O73   P26  C3    117.02  3.000
 876  H27   C27  C28   119.27  3.000
 876  H27   C27  C24   119.96  3.000
 876  C28   C27  C24   120.77  3.000
 876  H28   C28  C29   119.89  3.000
 876  H28   C28  C27   119.03  3.000
 876  C29   C28  C27   121.07  3.000
 876  C32   C29  C30   121.20  3.000
 876  C32   C29  C28   120.79  3.000
 876  C30   C29  C28   118.02  3.000
 876  H30   C30  C31   119.12  3.000
 876  H30   C30  C29   120.07  3.000
 876  C31   C30  C29   120.80  3.000
 876  H31   C31  C30   119.37  3.000
 876  H31   C31  C24   119.59  3.000
 876  C30   C31  C24   121.04  3.000
 876  C63   C32  C59   118.35  3.000
 876  C63   C32  C29   120.75  3.000
 876  C59   C32  C29   120.90  3.000
 876  H59   C59  C60   119.33  3.000
 876  H59   C59  C32   119.81  3.000
 876  C60   C59  C32   120.85  3.000
 876  H60   C60  C61   120.18  3.000
 876  H60   C60  C59   119.57  3.000
 876  C61   C60  C59   120.25  3.000
 876  H61   C61  C62   120.28  3.000
 876  H61   C61  C60   120.27  3.000
 876  C62   C61  C60   119.45  3.000
 876  H62   C62  C63   119.63  3.000
 876  H62   C62  C61   120.10  3.000
 876  C63   C62  C61   120.26  3.000
 876  H63   C63  C62   119.26  3.000
 876  H63   C63  C32   119.89  3.000
 876  C62   C63  C32   120.83  3.000
 876  O72   P69  O71   113.18  3.000
 876  O72   P69  O70   102.22  3.000
 876  O71   P69  O70   117.84  3.000
 876  O72   P69  C4    103.55  3.000
 876  O71   P69  C4    116.87  3.000
 876  O70   P69  C4    101.05  3.000
 876  H70   O70  P69   114.69  3.000
 876  H72   O72  P69   113.44  3.000
 876  H74   O74  P26   113.44  3.000
 876  H75   O75  P26   114.74  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
 876  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 876  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 876  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 876  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 876  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 876  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 876  CONST_07  C29   C28  C27  C24     0.00   0.0  0
 876  CONST_08  C29   C30  C31  C24     0.00   0.0  0
 876  CONST_09  C30   C31  C24  C27     0.00   0.0  0
 876  CONST_10  C30   C29  C28  C27     0.00   0.0  0
 876  CONST_11  C32   C29  C28  C27   180.00   0.0  0
 876  CONST_12  C31   C24  C27  C28     0.00   0.0  0
 876  CONST_13  C31   C30  C29  C28     0.00   0.0  0
 876  CONST_16  C60   C59  C32  C29   180.00   0.0  0
 876  CONST_17  C62   C63  C32  C29   180.00   0.0  0
 876  CONST_20  C32   C29  C30  C31   180.00   0.0  0
 876  CONST_21  C61   C60  C59  C32     0.00   0.0  0
 876  CONST_22  C61   C62  C63  C32     0.00   0.0  0
 876  CONST_23  C62   C63  C32  C59     0.00   0.0  0
 876  CONST_24  C62   C61  C60  C59     0.00   0.0  0
 876  CONST_25  C63   C32  C59  C60     0.00   0.0  0
 876  CONST_26  C63   C62  C61  C60     0.00   0.0  0
 876  CONST_27  P26   C3   C2   C1    180.00   0.0  0
 876  CONST_28  C7    C6   C1   C2    180.00   0.0  0
 876  CONST_29  P69   C4   C3   C2    180.00   0.0  0
 876  CONST_30  C7    C6   C5   C4    180.00   0.0  0
 876  CONST_31  P26   C3   C4   C5    180.00   0.0  0
 876  CONST_32  P69   C4   C5   C6    180.00   0.0  0
 876  CONST_33  C28   C27  C24  C23   180.00   0.0  0
 876  CONST_34  C30   C31  C24  C23   180.00   0.0  0
 876  CONST_35  H5    C5   C6   C1    180.00   0.0  0
 876  CONST_36  H1    C1   C2   C3    180.00   0.0  0
 876  CONST_37  H2    C2   C3   C4    180.00   0.0  0
 876  CONST_38  H28   C28  C27  C24   180.00   0.0  0
 876  CONST_39  H30   C30  C31  C24   180.00   0.0  0
 876  CONST_40  H31   C31  C24  C27   180.00   0.0  0
 876  CONST_41  H27   C27  C28  C29   180.00   0.0  0
 876  CONST_42  H59   C59  C32  C29     0.00   0.0  0
 876  CONST_43  H63   C63  C32  C29     0.00   0.0  0
 876  CONST_44  H60   C60  C59  C32   180.00   0.0  0
 876  CONST_45  H62   C62  C63  C32   180.00   0.0  0
 876  CONST_46  H61   C61  C60  C59   180.00   0.0  0
 876  CONST_47  C16   N10  C9   C8    180.00   0.0  0
 876  CONST_48  C16   N10  C9   O15     0.00   0.0  0
 876  CONST_49  C13   C12  N11  C8    180.00   0.0  0
 876  CONST_50  O14   C12  N11  C8      0.00   0.0  0
 876  CONST_51  H10   N10  C9   C8      0.00   0.0  0
 876  CONST_52  H11   N11  C12  C13     0.00   0.0  0
 876  Var_01    C27   C24  C23  N21    75.18  30.0  2
 876  Var_02    C8    C7   C6   C1     93.94  30.0  2
 876  Var_03    O73   P26  C3   C2     95.90  30.0  2
 876  Var_04    O70   P69  C4   C3     45.60  30.0  2
 876  Var_05    H131  C13  C12  N11  -131.47  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
 876  chir_01  C8   C7   C9   N11  negativ
 876  chir_02  C16  N10  C17  C22  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
 876  plan-1  C1   0.020
 876  plan-1  C2   0.020
 876  plan-1  C3   0.020
 876  plan-1  C4   0.020
 876  plan-1  C5   0.020
 876  plan-1  C6   0.020
 876  plan-1  C7   0.020
 876  plan-1  P26  0.020
 876  plan-1  P69  0.020
 876  plan-1  H1   0.020
 876  plan-1  H2   0.020
 876  plan-1  H5   0.020
 876  plan-2  C23  0.020
 876  plan-2  C24  0.020
 876  plan-2  C27  0.020
 876  plan-2  C28  0.020
 876  plan-2  C29  0.020
 876  plan-2  C30  0.020
 876  plan-2  C31  0.020
 876  plan-2  C32  0.020
 876  plan-2  H27  0.020
 876  plan-2  H28  0.020
 876  plan-2  H30  0.020
 876  plan-2  H31  0.020
 876  plan-3  C29  0.020
 876  plan-3  C32  0.020
 876  plan-3  C59  0.020
 876  plan-3  C60  0.020
 876  plan-3  C61  0.020
 876  plan-3  C62  0.020
 876  plan-3  C63  0.020
 876  plan-3  H59  0.020
 876  plan-3  H60  0.020
 876  plan-3  H61  0.020
 876  plan-3  H62  0.020
 876  plan-3  H63  0.020
 876  plan-4  C8   0.020
 876  plan-4  C9   0.020
 876  plan-4  N10  0.020
 876  plan-4  O15  0.020
 876  plan-4  C16  0.020
 876  plan-4  H10  0.020
 876  plan-5  C8   0.020
 876  plan-5  N11  0.020
 876  plan-5  C12  0.020
 876  plan-5  C13  0.020
 876  plan-5  O14  0.020
 876  plan-5  H11  0.020
 876  plan-6  C16  0.020
 876  plan-6  C20  0.020
 876  plan-6  N21  0.020
 876  plan-6  C22  0.020
 876  plan-6  C23  0.020
 876  plan-6  O25  0.020

