# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 25 01:55:57 2020
#   Inital geometry file: a 169 line input string
#   Ligand name: 2-{[2,6-dihydroxy-4-({[(3R,4R)-3-{[(4-hydroxyphenyl)carbonyl]amino}azepan-4-yl]oxy}carbonyl)phenyl]carbonyl}-3-hydroxybenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cccc(O)c1C(=O)c2c(O)cc(cc2O)C(=O)O[C@@H]3CCCNC[C@H]3NC(=O)c4ccc(O)cc4
#
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
 BA1  BA1  '2-{[2,6-dihydroxy-4-({[(3R,4R)-3-{[(4-hydroxyphenyl)carbonyl]amino}azepan-4-yl]oxy}carbonyl)phenyl]carbonyl}-3-hydroxybenzoic acid'  ligand  65  40  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BA1
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
 BA1  C1'   C  C      0   0.567   0.9590  -0.8006  -2.8704
 BA1  C2'   C  CR6    0  -0.051   1.8950  -0.1017  -1.9430
 BA1  C3'   C  CR16   0  -0.272   2.6554  -0.8777  -1.0673
 BA1  C4'   C  CR16   0  -0.297   3.4935  -0.2982  -0.1350
 BA1  C5'   C  CR6    0   0.360   3.5846   1.0887  -0.0588
 BA1  O5'   O  OH1    0  -0.648   4.4027   1.6158   0.8794
 BA1  C6'   C  CR16   0  -0.346   2.8311   1.8800  -0.9188
 BA1  C7'   C  CR16   0  -0.281   1.9938   1.2847  -1.8454
 BA1  O1'   O  O      0  -0.490   0.6873  -1.9838  -2.7088
 BA1  N1'   N  NH1    0  -0.669   0.4364  -0.0671  -3.8752
 BA1  N1    N  NH1    0  -0.611  -1.7987   0.2206  -6.7751
 BA1  C2    C  CH2    0  -0.278  -0.5526   0.0307  -6.0706
 BA1  C3    C  CH1    0  -0.120  -0.7266  -0.4697  -4.6305
 BA1  C4    C  CH1    0   0.059  -2.0435   0.0223  -3.9811
 BA1  C5    C  CH2    0  -0.473  -3.2178  -0.8999  -4.3003
 BA1  C6    C  CH2    0  -0.414  -3.7482  -0.8225  -5.7280
 BA1  C7    C  CH2    0  -0.311  -2.6956  -0.9232  -6.8230
 BA1  OAC   O  O2     0  -0.477  -1.8203  -0.0243  -2.5636
 BA1  C1B   C  C      0   0.611  -2.3188   0.9064  -1.7705
 BA1  OBC   O  O      0  -0.440  -3.0721   1.7785  -2.1284
 BA1  C2B   C  CR6    0  -0.066  -1.8133   0.7740  -0.3731
 BA1  C3B   C  CR16   0  -0.408  -2.1579   1.7557   0.5398
 BA1  C4B   C  CR6    0   0.393  -1.6504   1.6971   1.8357
 BA1  O4'   O  OH1    0  -0.639  -2.0113   2.6618   2.6791
 BA1  C5B   C  CR6    0  -0.212  -0.7725   0.6613   2.2290
 BA1  C6B   C  CR6    0   0.389  -0.4687  -0.3343   1.2825
 BA1  O6'   O  OH1    0  -0.606   0.3313  -1.3426   1.6409
 BA1  C7B   C  CR16   0  -0.452  -0.9880  -0.2796  -0.0034
 BA1  C8'   C  C      0   0.437  -0.1883   0.7040   3.5832
 BA1  O8'   O  O      0  -0.480  -0.4921   1.6127   4.3600
 BA1  C9'   C  CR6    0  -0.095   0.9902  -0.1457   3.9390
 BA1  CXU   C  CR6    0   0.348   2.2543   0.3316   3.6061
 BA1  OXU   O  OH1    0  -0.642   2.3229   1.5173   2.9684
 BA1  CX4   C  CR16   0  -0.384   3.3809  -0.4170   3.9336
 BA1  CXE   C  CR16   0  -0.244   3.2347  -1.6227   4.6046
 BA1  CXO   C  CR16   0  -0.335   1.9753  -2.0905   4.9495
 BA1  CXY   C  CR6    0  -0.074   0.8499  -1.3518   4.6082
 BA1  CX8   C  C      0   0.425  -0.5541  -1.8483   4.8651
 BA1  OX8   O  OC    -1  -0.575  -0.7006  -2.9118   5.4867
 BA1  OXI   O  O      0  -0.571  -1.4571  -1.1160   4.3990
 BA1  H3'   H  HCR6   0   0.264   2.5938  -1.9568  -1.1181
 BA1  H4'   H  HCR6   0   0.268   4.0762  -0.9165   0.5356
 BA1  HO5'  H  HOH1   0   0.484   4.4919   2.5689   0.7553
 BA1  H6'   H  HCR6   0   0.280   2.8818   2.9607  -0.8561
 BA1  H7'   H  HCR6   0   0.253   1.3983   1.9416  -2.4665
 BA1  HN1'  H  HNH1   0   0.402   0.7263   0.8916  -3.9792
 BA1  HN1   H  HNH1   0   0.362  -1.5943   0.5482  -7.7076
 BA1  H21   H  HCH2   0   0.219   0.1374  -0.6619  -6.5746
 BA1  H22   H  HCH2   0   0.231  -0.0519   1.0033  -6.0409
 BA1  H3    H  HCH1   0   0.263  -0.7439  -1.5608  -4.6267
 BA1  H4    H  HCH1   0   0.249  -2.2532   1.0514  -4.2823
 BA1  H51   H  HCH2   0   0.231  -2.9159  -1.9274  -4.0727
 BA1  H52   H  HCH2   0   0.251  -4.0419  -0.6630  -3.6228
 BA1  H61   H  HCH2   0   0.229  -4.4857  -1.6187  -5.8569
 BA1  H62   H  HCH2   0   0.219  -4.2815   0.1220  -5.8640
 BA1  H71   H  HCH2   0   0.206  -2.1621  -1.8837  -6.7664
 BA1  H72   H  HCH2   0   0.242  -3.2045  -0.9201  -7.7884
 BA1  H3B   H  HCR6   0   0.262  -2.8052   2.5770   0.2628
 BA1  HO4'  H  HOH1   0   0.475  -1.5403   2.4811   3.5345
 BA1  HO6'  H  HOH1   0   0.473   0.5446  -1.8849   0.8725
 BA1  H7B   H  HCR6   0   0.278  -0.7426  -1.0659  -0.7030
 BA1  H2OA  H  HOH1   0   0.472   3.1909   1.6319   2.5575
 BA1  H112  H  HCR6   0   0.263   4.3691  -0.0577   3.6694
 BA1  H122  H  HCR6   0   0.254   4.1171  -2.1973   4.8563
 BA1  H132  H  HCR6   0   0.242   1.8611  -3.0321   5.4695

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
 BA1  C1'  C2'   single    1.492  0.020  1.492
 BA1  C1'  O1'   double    1.225  0.020  1.225
 BA1  C1'  N1'   single    1.349  0.020  1.349
 BA1  C2'  C3'   aromatic  1.395  0.020  1.395
 BA1  C2'  C7'   aromatic  1.393  0.020  1.393
 BA1  C3'  C4'   aromatic  1.381  0.020  1.381
 BA1  C3'  H3'   single    0.930  0.020  1.080
 BA1  C4'  C5'   aromatic  1.392  0.020  1.392
 BA1  C4'  H4'   single    0.930  0.020  1.080
 BA1  C5'  O5'   single    1.352  0.020  1.352
 BA1  C5'  C6'   aromatic  1.390  0.020  1.390
 BA1  O5'  HO5'  single    0.850  0.020  0.980
 BA1  C6'  C7'   aromatic  1.384  0.020  1.384
 BA1  C6'  H6'   single    0.930  0.020  1.080
 BA1  C7'  H7'   single    0.930  0.020  1.080
 BA1  N1'  C3    single    1.444  0.020  1.444
 BA1  N1'  HN1'  single    0.860  0.020  1.020
 BA1  N1   C2    single    1.444  0.020  1.444
 BA1  N1   C7    single    1.454  0.020  1.454
 BA1  N1   HN1   single    0.890  0.020  1.040
 BA1  C2   C3    single    1.535  0.020  1.535
 BA1  C2   H21   single    0.970  0.020  1.090
 BA1  C2   H22   single    0.970  0.020  1.090
 BA1  C3   C4    single    1.549  0.020  1.549
 BA1  C3   H3    single    0.970  0.020  1.090
 BA1  C4   C5    single    1.527  0.020  1.527
 BA1  C4   OAC   single    1.436  0.020  1.436
 BA1  C4   H4    single    0.970  0.020  1.090
 BA1  C5   C6    single    1.525  0.020  1.525
 BA1  C5   H51   single    0.970  0.020  1.090
 BA1  C5   H52   single    0.970  0.020  1.090
 BA1  C6   C7    single    1.522  0.020  1.522
 BA1  C6   H61   single    0.970  0.020  1.090
 BA1  C6   H62   single    0.970  0.020  1.090
 BA1  C7   H71   single    0.970  0.020  1.090
 BA1  C7   H72   single    0.970  0.020  1.090
 BA1  OAC  C1B   single    1.321  0.020  1.321
 BA1  C1B  OBC   double    1.207  0.020  1.207
 BA1  C1B  C2B   single    1.492  0.020  1.492
 BA1  C2B  C3B   aromatic  1.384  0.020  1.384
 BA1  C2B  C7B   aromatic  1.388  0.020  1.388
 BA1  C3B  C4B   aromatic  1.393  0.020  1.393
 BA1  C3B  H3B   single    0.930  0.020  1.080
 BA1  C4B  O4'   single    1.331  0.020  1.331
 BA1  C4B  C5B   aromatic  1.414  0.020  1.414
 BA1  O4'  HO4'  single    0.850  0.020  0.980
 BA1  C5B  C6B   aromatic  1.407  0.020  1.407
 BA1  C5B  C8'   single    1.475  0.020  1.475
 BA1  C6B  O6'   single    1.336  0.020  1.336
 BA1  C6B  C7B   aromatic  1.388  0.020  1.388
 BA1  O6'  HO6'  single    0.850  0.020  0.980
 BA1  C7B  H7B   single    0.930  0.020  1.080
 BA1  C8'  O8'   double    1.233  0.020  1.233
 BA1  C8'  C9'   single    1.496  0.020  1.496
 BA1  C9'  CXU   aromatic  1.392  0.020  1.392
 BA1  C9'  CXY   aromatic  1.386  0.020  1.386
 BA1  CXU  OXU   single    1.348  0.020  1.348
 BA1  CXU  CX4   aromatic  1.392  0.020  1.392
 BA1  OXU  H2OA  single    0.850  0.020  0.980
 BA1  CX4  CXE   aromatic  1.388  0.020  1.388
 BA1  CX4  H112  single    0.930  0.020  1.080
 BA1  CXE  CXO   aromatic  1.387  0.020  1.387
 BA1  CXE  H122  single    0.930  0.020  1.080
 BA1  CXO  CXY   aromatic  1.389  0.020  1.389
 BA1  CXO  H132  single    0.930  0.020  1.080
 BA1  CXY  CX8   single    1.511  0.020  1.511
 BA1  CX8  OX8   deloc     1.241  0.020  1.241
 BA1  CX8  OXI   deloc     1.253  0.020  1.253

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
 BA1  N1'   C1'  O1'  122.52  3.000
 BA1  N1'   C1'  C2'  116.83  3.000
 BA1  O1'   C1'  C2'  120.66  3.000
 BA1  C7'   C2'  C3'  118.08  3.000
 BA1  C7'   C2'  C1'  123.66  3.000
 BA1  C3'   C2'  C1'  118.14  3.000
 BA1  H3'   C3'  C4'  119.00  3.000
 BA1  H3'   C3'  C2'  119.61  3.000
 BA1  C4'   C3'  C2'  121.40  3.000
 BA1  H4'   C4'  C5'  120.00  3.000
 BA1  H4'   C4'  C3'  120.34  3.000
 BA1  C5'   C4'  C3'  119.65  3.000
 BA1  C6'   C5'  O5'  122.36  3.000
 BA1  C6'   C5'  C4'  119.85  3.000
 BA1  O5'   C5'  C4'  117.78  3.000
 BA1  HO5'  O5'  C5'  110.59  3.000
 BA1  H6'   C6'  C7'  119.74  3.000
 BA1  H6'   C6'  C5'  120.43  3.000
 BA1  C7'   C6'  C5'  119.82  3.000
 BA1  H7'   C7'  C6'  117.13  3.000
 BA1  H7'   C7'  C2'  121.65  3.000
 BA1  C6'   C7'  C2'  121.19  3.000
 BA1  HN1'  N1'  C3   116.31  3.000
 BA1  HN1'  N1'  C1'  118.88  3.000
 BA1  C3    N1'  C1'  123.36  3.000
 BA1  HN1   N1   C7   110.47  3.000
 BA1  HN1   N1   C2   108.58  3.000
 BA1  C7    N1   C2   116.41  3.000
 BA1  H22   C2   H21  106.56  3.000
 BA1  H22   C2   C3   108.44  3.000
 BA1  H21   C2   C3   107.20  3.000
 BA1  H22   C2   N1   106.93  3.000
 BA1  H21   C2   N1   113.62  3.000
 BA1  C3    C2   N1   113.76  3.000
 BA1  H3    C3   C4   107.62  3.000
 BA1  H3    C3   C2   109.34  3.000
 BA1  C4    C3   C2   112.73  3.000
 BA1  H3    C3   N1'  106.84  3.000
 BA1  C4    C3   N1'  112.15  3.000
 BA1  C2    C3   N1'  107.98  3.000
 BA1  H4    C4   OAC  109.43  3.000
 BA1  H4    C4   C5   111.32  3.000
 BA1  OAC   C4   C5   107.84  3.000
 BA1  H4    C4   C3   110.29  3.000
 BA1  OAC   C4   C3   105.76  3.000
 BA1  C5    C4   C3   111.99  3.000
 BA1  H52   C5   H51  106.41  3.000
 BA1  H52   C5   C6   107.89  3.000
 BA1  H51   C5   C6   109.76  3.000
 BA1  H52   C5   C4   108.63  3.000
 BA1  H51   C5   C4   108.14  3.000
 BA1  C6    C5   C4   115.63  3.000
 BA1  H62   C6   H61  106.59  3.000
 BA1  H62   C6   C7   107.76  3.000
 BA1  H61   C6   C7   109.49  3.000
 BA1  H62   C6   C5   109.27  3.000
 BA1  H61   C6   C5   107.95  3.000
 BA1  C7    C6   C5   115.44  3.000
 BA1  H72   C7   H71  105.91  3.000
 BA1  H72   C7   C6   108.28  3.000
 BA1  H71   C7   C6   110.86  3.000
 BA1  H72   C7   N1   108.33  3.000
 BA1  H71   C7   N1   112.70  3.000
 BA1  C6    C7   N1   110.53  3.000
 BA1  C1B   OAC  C4   120.76  3.000
 BA1  C2B   C1B  OBC  123.61  3.000
 BA1  C2B   C1B  OAC  111.85  3.000
 BA1  OBC   C1B  OAC  124.53  3.000
 BA1  C7B   C2B  C3B  120.70  3.000
 BA1  C7B   C2B  C1B  121.21  3.000
 BA1  C3B   C2B  C1B  118.06  3.000
 BA1  H3B   C3B  C4B  119.22  3.000
 BA1  H3B   C3B  C2B  121.24  3.000
 BA1  C4B   C3B  C2B  119.54  3.000
 BA1  C5B   C4B  O4'  121.54  3.000
 BA1  C5B   C4B  C3B  121.06  3.000
 BA1  O4'   C4B  C3B  117.40  3.000
 BA1  HO4'  O4'  C4B  106.58  3.000
 BA1  C8'   C5B  C6B  123.54  3.000
 BA1  C8'   C5B  C4B  118.69  3.000
 BA1  C6B   C5B  C4B  117.74  3.000
 BA1  C7B   C6B  O6'  120.15  3.000
 BA1  C7B   C6B  C5B  120.97  3.000
 BA1  O6'   C6B  C5B  118.87  3.000
 BA1  HO6'  O6'  C6B  110.06  3.000
 BA1  H7B   C7B  C6B  119.09  3.000
 BA1  H7B   C7B  C2B  120.98  3.000
 BA1  C6B   C7B  C2B  119.94  3.000
 BA1  C9'   C8'  O8'  117.56  3.000
 BA1  C9'   C8'  C5B  120.92  3.000
 BA1  O8'   C8'  C5B  120.12  3.000
 BA1  CXY   C9'  CXU  120.38  3.000
 BA1  CXY   C9'  C8'  121.96  3.000
 BA1  CXU   C9'  C8'  117.64  3.000
 BA1  CX4   CXU  OXU  122.90  3.000
 BA1  CX4   CXU  C9'  119.64  3.000
 BA1  OXU   CXU  C9'  117.46  3.000
 BA1  H2OA  OXU  CXU  110.54  3.000
 BA1  H112  CX4  CXE  120.12  3.000
 BA1  H112  CX4  CXU  120.15  3.000
 BA1  CXE   CX4  CXU  119.73  3.000
 BA1  H122  CXE  CXO  120.22  3.000
 BA1  H122  CXE  CX4  119.19  3.000
 BA1  CXO   CXE  CX4  120.59  3.000
 BA1  H132  CXO  CXY  119.71  3.000
 BA1  H132  CXO  CXE  120.59  3.000
 BA1  CXY   CXO  CXE  119.69  3.000
 BA1  CX8   CXY  CXO  122.43  3.000
 BA1  CX8   CXY  C9'  117.51  3.000
 BA1  CXO   CXY  C9'  119.96  3.000
 BA1  OXI   CX8  OX8  127.05  3.000
 BA1  OXI   CX8  CXY  114.48  3.000
 BA1  OX8   CX8  CXY  118.46  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
 BA1  CONST_01  C5'   C4'  C3'  C2'     0.00   0.0  0
 BA1  CONST_02  C5'   C6'  C7'  C2'     0.00   0.0  0
 BA1  CONST_03  C6'   C7'  C2'  C3'     0.00   0.0  0
 BA1  CONST_04  C6'   C5'  C4'  C3'     0.00   0.0  0
 BA1  CONST_05  C7'   C2'  C3'  C4'     0.00   0.0  0
 BA1  CONST_06  C7'   C6'  C5'  C4'     0.00   0.0  0
 BA1  CONST_07  C5B   C4B  C3B  C2B     0.00   0.0  0
 BA1  CONST_08  C5B   C6B  C7B  C2B     0.00   0.0  0
 BA1  CONST_09  C6B   C7B  C2B  C3B     0.00   0.0  0
 BA1  CONST_10  C6B   C5B  C4B  C3B     0.00   0.0  0
 BA1  CONST_11  C7B   C2B  C3B  C4B     0.00   0.0  0
 BA1  CONST_12  C7B   C6B  C5B  C4B     0.00   0.0  0
 BA1  CONST_13  CXE   CX4  CXU  C9'     0.00   0.0  0
 BA1  CONST_14  CXE   CXO  CXY  C9'     0.00   0.0  0
 BA1  CONST_15  CXO   CXY  C9'  CXU     0.00   0.0  0
 BA1  CONST_16  CXO   CXE  CX4  CXU     0.00   0.0  0
 BA1  CONST_17  CXY   C9'  CXU  CX4     0.00   0.0  0
 BA1  CONST_18  CXY   CXO  CXE  CX4     0.00   0.0  0
 BA1  CONST_19  C4'   C3'  C2'  C1'   180.00   0.0  0
 BA1  CONST_20  C6'   C7'  C2'  C1'   180.00   0.0  0
 BA1  CONST_21  O5'   C5'  C4'  C3'   180.00   0.0  0
 BA1  CONST_22  C7'   C6'  C5'  O5'   180.00   0.0  0
 BA1  CONST_23  C4B   C3B  C2B  C1B   180.00   0.0  0
 BA1  CONST_24  C6B   C7B  C2B  C1B   180.00   0.0  0
 BA1  CONST_25  O4'   C4B  C3B  C2B   180.00   0.0  0
 BA1  CONST_26  O6'   C6B  C7B  C2B   180.00   0.0  0
 BA1  CONST_27  C8'   C5B  C4B  C3B   180.00   0.0  0
 BA1  CONST_28  O6'   C6B  C5B  C4B   180.00   0.0  0
 BA1  CONST_29  C6B   C5B  C4B  O4'   180.00   0.0  0
 BA1  CONST_30  C8'   C5B  C6B  C7B   180.00   0.0  0
 BA1  CONST_31  CX4   CXU  C9'  C8'   180.00   0.0  0
 BA1  CONST_32  CXO   CXY  C9'  C8'   180.00   0.0  0
 BA1  CONST_33  CX8   CXY  C9'  CXU   180.00   0.0  0
 BA1  CONST_34  CXY   C9'  CXU  OXU   180.00   0.0  0
 BA1  CONST_35  CXE   CX4  CXU  OXU   180.00   0.0  0
 BA1  CONST_36  CX8   CXY  CXO  CXE   180.00   0.0  0
 BA1  CONST_37  H4'   C4'  C3'  C2'   180.00   0.0  0
 BA1  CONST_38  H6'   C6'  C7'  C2'   180.00   0.0  0
 BA1  CONST_39  H7'   C7'  C2'  C3'   180.00   0.0  0
 BA1  CONST_40  H3'   C3'  C4'  C5'   180.00   0.0  0
 BA1  CONST_41  H7B   C7B  C2B  C3B   180.00   0.0  0
 BA1  CONST_42  H3B   C3B  C4B  C5B   180.00   0.0  0
 BA1  CONST_43  H112  CX4  CXU  C9'   180.00   0.0  0
 BA1  CONST_44  H132  CXO  CXY  C9'   180.00   0.0  0
 BA1  CONST_45  H122  CXE  CX4  CXU   180.00   0.0  0
 BA1  CONST_48  HN1'  N1'  C1'  C2'     0.00   0.0  0
 BA1  Var_01    C9'   C8'  C5B  C4B  -164.46  30.0  2
 BA1  Var_02    CXU   C9'  C8'  C5B    83.32  30.0  2
 BA1  Var_03    O1'   C1'  C2'  C3'    12.83  30.0  2
 BA1  Var_04    C2B   C1B  OAC  C4   -172.08  30.0  3
 BA1  Var_05    C3B   C2B  C1B  OAC   174.25  30.0  2
 BA1  Var_06    OX8   CX8  CXY  C9'  -178.54  30.0  2

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
 BA1  chir_01  C3  N1'  C2  C4  positiv
 BA1  chir_02  C4  OAC  C5  C3  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
 BA1  plan-1  C1'   0.020
 BA1  plan-1  C2'   0.020
 BA1  plan-1  C3'   0.020
 BA1  plan-1  C4'   0.020
 BA1  plan-1  C5'   0.020
 BA1  plan-1  O5'   0.020
 BA1  plan-1  C6'   0.020
 BA1  plan-1  C7'   0.020
 BA1  plan-1  H3'   0.020
 BA1  plan-1  H4'   0.020
 BA1  plan-1  H6'   0.020
 BA1  plan-1  H7'   0.020
 BA1  plan-2  C1B   0.020
 BA1  plan-2  C2B   0.020
 BA1  plan-2  C3B   0.020
 BA1  plan-2  C4B   0.020
 BA1  plan-2  O4'   0.020
 BA1  plan-2  C5B   0.020
 BA1  plan-2  C6B   0.020
 BA1  plan-2  O6'   0.020
 BA1  plan-2  C7B   0.020
 BA1  plan-2  C8'   0.020
 BA1  plan-2  H3B   0.020
 BA1  plan-2  H7B   0.020
 BA1  plan-3  C8'   0.020
 BA1  plan-3  C9'   0.020
 BA1  plan-3  CXU   0.020
 BA1  plan-3  OXU   0.020
 BA1  plan-3  CX4   0.020
 BA1  plan-3  CXE   0.020
 BA1  plan-3  CXO   0.020
 BA1  plan-3  CXY   0.020
 BA1  plan-3  CX8   0.020
 BA1  plan-3  H112  0.020
 BA1  plan-3  H122  0.020
 BA1  plan-3  H132  0.020
 BA1  plan-4  C1'   0.020
 BA1  plan-4  C2'   0.020
 BA1  plan-4  O1'   0.020
 BA1  plan-4  N1'   0.020
 BA1  plan-4  C3    0.020
 BA1  plan-4  HN1'  0.020
 BA1  plan-5  C5B   0.020
 BA1  plan-5  C8'   0.020
 BA1  plan-5  O8'   0.020
 BA1  plan-5  C9'   0.020
 BA1  plan-6  CXY   0.020
 BA1  plan-6  CX8   0.020
 BA1  plan-6  OX8   0.020
 BA1  plan-6  OXI   0.020
 BA1  plan-7  OAC   0.020
 BA1  plan-7  C1B   0.020
 BA1  plan-7  OBC   0.020
 BA1  plan-7  C2B   0.020

