# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun 30 10:43:08 2020
#   Inital geometry file: a 194 line input string
#   Ligand name: 1-amino-4-{[4-({4-chloro-6-[(2-sulfophenyl)amino]-1,3,5-triazin-2-yl}amino)-3-sulfophenyl]amino}-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1c(cc(Nc2ccc(Nc3nc(Cl)nc(Nc4ccccc4[S](O)(=O)=O)n3)c(c2)[S](O)(=O)=O)c5C(=O)c6ccccc6C(=O)c15)[S](O)(=O)=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
 CBD  CBD  '1-amino-4-{[4-({4-chloro-6-[(2-sulfophenyl)amino]-1,3,5-triazin-2-yl}amino)-3-sulfophenyl]amino}-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid'  ligand  68  51  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CBD
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
 CBD  C1    C   CR6    0  -0.295   1.4996  -1.6946    5.2369
 CBD  SA    S   S      0   1.430   2.5192  -3.1511    4.9333
 CBD  O1A   O   OS     0  -0.718   2.3816  -3.4397    3.5007
 CBD  O2A   O   OS     0  -0.740   3.8856  -2.7446    5.3196
 CBD  O3A   O   OS    -1  -0.733   1.9504  -4.1822    5.8104
 CBD  C2    C   CR6    0   0.368   1.5111  -1.0461    6.5138
 CBD  N2    N   NH2    0  -0.859   2.3986  -1.4426    7.4405
 CBD  C3    C   CR66   0  -0.158   0.5502  -0.0351    6.7330
 CBD  C4    C   CR6    0   0.355   0.5075   0.6315    8.0276
 CBD  O4    O   O      0  -0.450   1.2581   0.3392    8.9582
 CBD  C5    C   CR66   0  -0.016  -0.4741   1.7193    8.2372
 CBD  C6    C   CR16   0  -0.278  -0.5100   2.3789    9.4651
 CBD  C7    C   CR16   0  -0.235  -1.4177   3.3997    9.6808
 CBD  C8    C   CR16   0  -0.237  -2.3019   3.7724    8.6722
 CBD  C9    C   CR16   0  -0.277  -2.2766   3.1188    7.4542
 CBD  C10   C   CR66   0  -0.012  -1.3621   2.0899    7.2301
 CBD  C11   C   CR6    0   0.359  -1.3565   1.3951    5.9286
 CBD  O11   O   O      0  -0.447  -2.1993   1.7087    5.0883
 CBD  C12   C   CR66   0  -0.178  -0.3524   0.3616    5.6881
 CBD  C13   C   CR6    0   0.397  -0.2702  -0.2394    4.4242
 CBD  C14   C   CR16   0  -0.343   0.6560  -1.2973    4.2523
 CBD  NB    N   NH1    0  -0.800  -1.0862   0.0995    3.3846
 CBD  CB1   C   CR6    0  -0.258  -1.8640  -0.6064   -0.1309
 CBD  SB    S   S      0   1.431  -3.3363  -0.8431   -1.1342
 CBD  O1B   O   OS     0  -0.728  -4.4583  -0.9104   -0.1875
 CBD  O2B   O   OS     0  -0.738  -3.3787   0.3254   -2.0241
 CBD  O3B   O   OS    -1  -0.748  -3.1020  -2.1136   -1.8515
 CBD  CB2   C   CR6    0   0.343  -0.5982  -0.6098   -0.7228
 CBD  CB3   C   CR16   0  -0.258   0.5139  -0.3855    0.0805
 CBD  CB4   C   CR16   0  -0.315   0.3769  -0.1392    1.4343
 CBD  CB5   C   CR6    0   0.351  -0.8833  -0.1618    2.0317
 CBD  CB6   C   CR16   0  -0.362  -1.9990  -0.4004    1.2307
 CBD  NC1   N   N      0  -0.436   0.8462   0.9599   -2.5647
 CBD  CC2   C   CR6    0   0.324   1.4474   1.6065   -3.5268
 CBD  CL    CL  CL     0  -0.095   2.2862   3.0427   -3.0513
 CBD  NC3   N   N      0  -0.439   1.4988   1.3204   -4.8012
 CBD  CC4   C   CR6    0   0.609   0.8301   0.2014   -5.1190
 CBD  NC5   N   N      0  -0.500   0.1687  -0.5564   -4.2505
 CBD  CC6   C   CR6    0   0.606   0.2031  -0.1401   -2.9894
 CBD  CD1   C   C      0  -0.286   0.6538   0.4528   -8.7198
 CBD  SD    S   S      0   1.426  -1.0304  -0.1646   -8.7958
 CBD  O1D   O   OS     0  -0.739  -1.8153   0.7552   -7.9607
 CBD  O2D   O   OS     0  -0.728  -1.4065  -0.1463  -10.2158
 CBD  O3D   O   OS    -1  -0.750  -0.9569  -1.5330   -8.2342
 CBD  CD2   C   C      0   0.376   1.3701   0.4205   -7.5158
 CBD  CD3   C   C1     0  -0.272   2.6587   0.9475   -7.4815
 CBD  CD4   C   C1     0  -0.258   3.2116   1.5197   -8.6165
 CBD  CD5   C   C1     0  -0.253   2.5017   1.5512   -9.8072
 CBD  CD6   C   C1     0  -0.268   1.2258   1.0101   -9.8545
 CBD  HN21  H   HNH2   0   0.415   2.4345  -0.9327    8.3080
 CBD  HN22  H   HNH2   0   0.396   3.2088  -1.9669    7.1508
 CBD  H6    H   HCR6   0   0.267   0.1745   2.0907   10.2507
 CBD  H7    H   HCR6   0   0.271  -1.4397   3.9085   10.6353
 CBD  H8    H   HCR6   0   0.272  -3.0108   4.5722    8.8391
 CBD  H9    H   HCR6   0   0.268  -2.9657   3.4060    6.6723
 CBD  H14   H   HCR6   0   0.312   0.6629  -1.8403    3.3177
 CBD  HNB   H   HNH1   0   0.423  -1.8738   0.6855    3.6355
 CBD  HB3   H   HCR6   0   0.274   1.5026  -0.3890   -0.3563
 CBD  HB4   H   HCR6   0   0.288   1.2619   0.0732    2.0197
 CBD  HB6   H   HCR6   0   0.280  -2.9824  -0.4201    1.6818
 CBD  HNC   H   HNH1   0   0.405  -1.0535  -1.6108   -2.4763
 CBD  HND   H   HNH1   0   0.407   0.1761  -0.9807   -6.5948
 CBD  HD3   H   H      0   0.273   3.2364   0.9079   -6.5703
 CBD  HD4   H   H      0   0.264   4.2124   1.9282   -8.5673
 CBD  HD5   H   H      0   0.261   2.9370   1.9882  -10.6957
 CBD  HD6   H   H      0   0.270   0.6686   1.0229  -10.7811
 CBD  NC    N   NH1    0  -0.754  -0.4593  -0.8869   -2.0921
 CBD  ND    N   NH1    0  -0.764   0.7999  -0.2048   -6.3998

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
 CBD  C1   SA    single    1.804  0.020  1.804
 CBD  C1   C2    aromatic  1.432  0.020  1.432
 CBD  C1   C14   aromatic  1.356  0.020  1.356
 CBD  SA   O1A   deloc     1.468  0.020  1.468
 CBD  SA   O2A   deloc     1.477  0.020  1.477
 CBD  SA   O3A   deloc     1.468  0.020  1.468
 CBD  C2   N2    single    1.343  0.020  1.343
 CBD  C2   C3    aromatic  1.412  0.020  1.412
 CBD  N2   HN21  single    0.890  0.020  1.040
 CBD  N2   HN22  single    0.890  0.020  1.040
 CBD  C3   C4    single    1.457  0.020  1.457
 CBD  C3   C12   aromatic  1.437  0.020  1.437
 CBD  C4   O4    double    1.231  0.020  1.231
 CBD  C4   C5    single    1.480  0.020  1.480
 CBD  C5   C6    aromatic  1.394  0.020  1.394
 CBD  C5   C10   aromatic  1.393  0.020  1.393
 CBD  C6   C7    aromatic  1.383  0.020  1.383
 CBD  C6   H6    single    0.930  0.020  1.080
 CBD  C7   C8    aromatic  1.392  0.020  1.392
 CBD  C7   H7    single    0.930  0.020  1.080
 CBD  C8   C9    aromatic  1.382  0.020  1.382
 CBD  C8   H8    single    0.930  0.020  1.080
 CBD  C9   C10   aromatic  1.395  0.020  1.395
 CBD  C9   H9    single    0.930  0.020  1.080
 CBD  C10  C11   single    1.475  0.020  1.475
 CBD  C11  O11   double    1.231  0.020  1.231
 CBD  C11  C12   single    1.461  0.020  1.461
 CBD  C12  C13   aromatic  1.402  0.020  1.402
 CBD  C13  C14   aromatic  1.417  0.020  1.417
 CBD  C13  NB    single    1.364  0.020  1.364
 CBD  C14  H14   single    0.930  0.020  1.080
 CBD  NB   CB5   single    1.393  0.020  1.393
 CBD  NB   HNB   single    0.860  0.020  1.020
 CBD  CB1  SB    single    1.797  0.020  1.797
 CBD  CB1  CB2   aromatic  1.397  0.020  1.397
 CBD  CB1  CB6   aromatic  1.384  0.020  1.384
 CBD  SB   O1B   deloc     1.470  0.020  1.470
 CBD  SB   O2B   deloc     1.469  0.020  1.469
 CBD  SB   O3B   deloc     1.478  0.020  1.478
 CBD  CB2  CB3   aromatic  1.390  0.020  1.390
 CBD  CB2  NC    single    1.404  0.020  1.404
 CBD  CB3  CB4   aromatic  1.383  0.020  1.383
 CBD  CB3  HB3   single    0.930  0.020  1.080
 CBD  CB4  CB5   aromatic  1.395  0.020  1.395
 CBD  CB4  HB4   single    0.930  0.020  1.080
 CBD  CB5  CB6   aromatic  1.394  0.020  1.394
 CBD  CB6  HB6   single    0.930  0.020  1.080
 CBD  NC   CC6   single    1.342  0.020  1.342
 CBD  NC   HNC   single    0.860  0.020  1.020
 CBD  NC1  CC2   aromatic  1.306  0.020  1.306
 CBD  NC1  CC6   aromatic  1.343  0.020  1.343
 CBD  CC2  CL    single    1.730  0.020  1.730
 CBD  CC2  NC3   aromatic  1.307  0.020  1.307
 CBD  NC3  CC4   aromatic  1.342  0.020  1.342
 CBD  CC4  NC5   aromatic  1.329  0.020  1.329
 CBD  CC4  ND    single    1.344  0.020  1.344
 CBD  NC5  CC6   aromatic  1.329  0.020  1.329
 CBD  ND   CD2   single    1.401  0.020  1.401
 CBD  ND   HND   single    0.860  0.020  1.020
 CBD  CD1  SD    single    1.795  0.020  1.795
 CBD  CD1  CD2   aromatic  1.401  0.020  1.401
 CBD  CD1  CD6   aromatic  1.388  0.020  1.388
 CBD  SD   O1D   deloc     1.470  0.020  1.470
 CBD  SD   O2D   deloc     1.469  0.020  1.469
 CBD  SD   O3D   deloc     1.481  0.020  1.481
 CBD  CD2  CD3   aromatic  1.393  0.020  1.393
 CBD  CD3  CD4   aromatic  1.386  0.020  1.386
 CBD  CD3  HD3   single    0.930  0.020  1.080
 CBD  CD4  CD5   aromatic  1.387  0.020  1.387
 CBD  CD4  HD4   single    0.930  0.020  1.080
 CBD  CD5  CD6   aromatic  1.387  0.020  1.387
 CBD  CD5  HD5   single    0.930  0.020  1.080
 CBD  CD6  HD6   single    0.930  0.020  1.080

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
 CBD  C14   C1   C2    121.31  3.000
 CBD  C14   C1   SA    117.78  3.000
 CBD  C2    C1   SA    120.74  3.000
 CBD  O3A   SA   O2A   113.29  3.000
 CBD  O3A   SA   O1A   114.12  3.000
 CBD  O2A   SA   O1A   113.34  3.000
 CBD  O3A   SA   C1    104.33  3.000
 CBD  O2A   SA   C1    104.87  3.000
 CBD  O1A   SA   C1    105.67  3.000
 CBD  C3    C2   N2    123.65  3.000
 CBD  C3    C2   C1    117.20  3.000
 CBD  N2    C2   C1    119.13  3.000
 CBD  HN22  N2   HN21  118.86  3.000
 CBD  HN22  N2   C2    119.11  3.000
 CBD  HN21  N2   C2    117.94  3.000
 CBD  C12   C3   C4    120.11  3.000
 CBD  C12   C3   C2    120.82  3.000
 CBD  C4    C3   C2    119.05  3.000
 CBD  C5    C4   O4    118.16  3.000
 CBD  C5    C4   C3    118.79  3.000
 CBD  O4    C4   C3    123.05  3.000
 CBD  C10   C5   C6    119.63  3.000
 CBD  C10   C5   C4    121.06  3.000
 CBD  C6    C5   C4    119.30  3.000
 CBD  H6    C6   C7    119.94  3.000
 CBD  H6    C6   C5    119.84  3.000
 CBD  C7    C6   C5    120.22  3.000
 CBD  H7    C7   C8    120.03  3.000
 CBD  H7    C7   C6    119.87  3.000
 CBD  C8    C7   C6    120.10  3.000
 CBD  H8    C8   C9    119.83  3.000
 CBD  H8    C8   C7    120.16  3.000
 CBD  C9    C8   C7    120.01  3.000
 CBD  H9    C9   C10   119.85  3.000
 CBD  H9    C9   C8    120.00  3.000
 CBD  C10   C9   C8    120.15  3.000
 CBD  C11   C10  C9    119.45  3.000
 CBD  C11   C10  C5    120.67  3.000
 CBD  C9    C10  C5    119.88  3.000
 CBD  C12   C11  O11   122.58  3.000
 CBD  C12   C11  C10   118.75  3.000
 CBD  O11   C11  C10   118.67  3.000
 CBD  C13   C12  C11   119.47  3.000
 CBD  C13   C12  C3    120.04  3.000
 CBD  C11   C12  C3    120.49  3.000
 CBD  NB    C13  C14   118.95  3.000
 CBD  NB    C13  C12   123.05  3.000
 CBD  C14   C13  C12   117.90  3.000
 CBD  H14   C14  C13   118.97  3.000
 CBD  H14   C14  C1    118.46  3.000
 CBD  C13   C14  C1    122.51  3.000
 CBD  HNB   NB   CB5   117.54  3.000
 CBD  HNB   NB   C13   114.82  3.000
 CBD  CB5   NB   C13   127.33  3.000
 CBD  CB6   CB1  CB2   120.37  3.000
 CBD  CB6   CB1  SB    119.28  3.000
 CBD  CB2   CB1  SB    120.35  3.000
 CBD  O3B   SB   O2B   113.22  3.000
 CBD  O3B   SB   O1B   113.22  3.000
 CBD  O2B   SB   O1B   113.87  3.000
 CBD  O3B   SB   CB1   104.73  3.000
 CBD  O2B   SB   CB1   104.89  3.000
 CBD  O1B   SB   CB1   105.77  3.000
 CBD  NC    CB2  CB3   121.09  3.000
 CBD  NC    CB2  CB1   120.21  3.000
 CBD  CB3   CB2  CB1   118.65  3.000
 CBD  HB3   CB3  CB4   119.13  3.000
 CBD  HB3   CB3  CB2   119.85  3.000
 CBD  CB4   CB3  CB2   121.01  3.000
 CBD  HB4   CB4  CB5   120.69  3.000
 CBD  HB4   CB4  CB3   118.91  3.000
 CBD  CB5   CB4  CB3   120.40  3.000
 CBD  CB6   CB5  CB4   118.67  3.000
 CBD  CB6   CB5  NB    118.27  3.000
 CBD  CB4   CB5  NB    123.00  3.000
 CBD  HB6   CB6  CB5   119.40  3.000
 CBD  HB6   CB6  CB1   119.75  3.000
 CBD  CB5   CB6  CB1   120.85  3.000
 CBD  CC6   NC1  CC2   113.15  3.000
 CBD  NC3   CC2  CL    115.51  3.000
 CBD  NC3   CC2  NC1   128.90  3.000
 CBD  CL    CC2  NC1   115.59  3.000
 CBD  CC4   NC3  CC2   113.20  3.000
 CBD  ND    CC4  NC5   116.06  3.000
 CBD  ND    CC4  NC3   119.27  3.000
 CBD  NC5   CC4  NC3   124.67  3.000
 CBD  CC6   NC5  CC4   115.39  3.000
 CBD  NC5   CC6  NC1   124.69  3.000
 CBD  NC5   CC6  NC    116.58  3.000
 CBD  NC1   CC6  NC    118.73  3.000
 CBD  CD6   CD1  CD2   120.08  3.000
 CBD  CD6   CD1  SD    119.35  3.000
 CBD  CD2   CD1  SD    120.53  3.000
 CBD  O3D   SD   O2D   113.00  3.000
 CBD  O3D   SD   O1D   112.91  3.000
 CBD  O2D   SD   O1D   113.87  3.000
 CBD  O3D   SD   CD1   104.79  3.000
 CBD  O2D   SD   CD1   106.07  3.000
 CBD  O1D   SD   CD1   105.17  3.000
 CBD  CD3   CD2  CD1   119.04  3.000
 CBD  CD3   CD2  ND    121.74  3.000
 CBD  CD1   CD2  ND    119.13  3.000
 CBD  HD3   CD3  CD4   119.53  3.000
 CBD  HD3   CD3  CD2   120.13  3.000
 CBD  CD4   CD3  CD2   120.34  3.000
 CBD  HD4   CD4  CD5   120.26  3.000
 CBD  HD4   CD4  CD3   119.18  3.000
 CBD  CD5   CD4  CD3   120.55  3.000
 CBD  HD5   CD5  CD6   120.00  3.000
 CBD  HD5   CD5  CD4   120.56  3.000
 CBD  CD6   CD5  CD4   119.44  3.000
 CBD  HD6   CD6  CD5   119.91  3.000
 CBD  HD6   CD6  CD1   119.55  3.000
 CBD  CD5   CD6  CD1   120.54  3.000
 CBD  HNC   NC   CC6   115.71  3.000
 CBD  HNC   NC   CB2   116.96  3.000
 CBD  CC6   NC   CB2   126.23  3.000
 CBD  HND   ND   CD2   116.02  3.000
 CBD  HND   ND   CC4   115.35  3.000
 CBD  CD2   ND   CC4   127.97  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
 CBD  CONST_01  C12   C3   C2   C1      0.00   0.0  0
 CBD  CONST_02  C12   C13  C14  C1      0.00   0.0  0
 CBD  CONST_03  C13   C14  C1   C2      0.00   0.0  0
 CBD  CONST_04  C13   C12  C3   C2      0.00   0.0  0
 CBD  CONST_05  C14   C1   C2   C3      0.00   0.0  0
 CBD  CONST_06  C14   C13  C12  C3      0.00   0.0  0
 CBD  CONST_07  C8    C7   C6   C5      0.00   0.0  0
 CBD  CONST_08  C8    C9   C10  C5      0.00   0.0  0
 CBD  CONST_09  C9    C10  C5   C6      0.00   0.0  0
 CBD  CONST_10  C9    C8   C7   C6      0.00   0.0  0
 CBD  CONST_11  C10   C5   C6   C7      0.00   0.0  0
 CBD  CONST_12  C10   C9   C8   C7      0.00   0.0  0
 CBD  CONST_13  CB4   CB3  CB2  CB1     0.00   0.0  0
 CBD  CONST_14  CB4   CB5  CB6  CB1     0.00   0.0  0
 CBD  CONST_15  CB5   CB6  CB1  CB2     0.00   0.0  0
 CBD  CONST_16  CB5   CB4  CB3  CB2     0.00   0.0  0
 CBD  CONST_17  CB6   CB1  CB2  CB3     0.00   0.0  0
 CBD  CONST_18  CB6   CB5  CB4  CB3     0.00   0.0  0
 CBD  CONST_19  CC4   NC3  CC2  NC1     0.00   0.0  0
 CBD  CONST_20  CC4   NC5  CC6  NC1     0.00   0.0  0
 CBD  CONST_21  NC5   CC6  NC1  CC2     0.00   0.0  0
 CBD  CONST_22  NC5   CC4  NC3  CC2     0.00   0.0  0
 CBD  CONST_23  CC6   NC1  CC2  NC3     0.00   0.0  0
 CBD  CONST_24  CC6   NC5  CC4  NC3     0.00   0.0  0
 CBD  CONST_25  CD4   CD3  CD2  CD1     0.00   0.0  0
 CBD  CONST_26  CD4   CD5  CD6  CD1     0.00   0.0  0
 CBD  CONST_27  CD5   CD6  CD1  CD2     0.00   0.0  0
 CBD  CONST_28  CD5   CD4  CD3  CD2     0.00   0.0  0
 CBD  CONST_29  CD6   CD1  CD2  CD3     0.00   0.0  0
 CBD  CONST_30  CD6   CD5  CD4  CD3     0.00   0.0  0
 CBD  CONST_31  NB    C13  C14  C1    180.00   0.0  0
 CBD  CONST_32  C3    C2   C1   SA    180.00   0.0  0
 CBD  CONST_33  C13   C14  C1   SA    180.00   0.0  0
 CBD  CONST_34  C14   C1   C2   N2    180.00   0.0  0
 CBD  CONST_35  C4    C3   C2   N2      0.00   0.0  0
 CBD  CONST_36  C12   C3   C2   N2    180.00   0.0  0
 CBD  CONST_37  NB    C13  C12  C3    180.00   0.0  0
 CBD  CONST_38  NB    C13  C12  C11     0.00   0.0  0
 CBD  CONST_39  CB3   CB4  CB5  NB    180.00   0.0  0
 CBD  CONST_40  CB1   CB6  CB5  NB    180.00   0.0  0
 CBD  CONST_41  CB3   CB2  CB1  SB    180.00   0.0  0
 CBD  CONST_42  CB5   CB6  CB1  SB    180.00   0.0  0
 CBD  CONST_43  NC    CB2  CB3  CB4   180.00   0.0  0
 CBD  CONST_44  NC    CB2  CB1  CB6   180.00   0.0  0
 CBD  CONST_45  CC2   NC1  CC6  NC    180.00   0.0  0
 CBD  CONST_46  CC4   NC5  CC6  NC    180.00   0.0  0
 CBD  CONST_47  ND    CC4  NC3  CC2   180.00   0.0  0
 CBD  CONST_48  CC6   NC1  CC2  CL    180.00   0.0  0
 CBD  CONST_49  CC4   NC3  CC2  CL    180.00   0.0  0
 CBD  CONST_50  ND    CC4  NC5  CC6   180.00   0.0  0
 CBD  CONST_51  CD6   CD1  CD2  ND    180.00   0.0  0
 CBD  CONST_52  CD4   CD3  CD2  ND    180.00   0.0  0
 CBD  CONST_53  CD3   CD2  CD1  SD    180.00   0.0  0
 CBD  CONST_54  CD5   CD6  CD1  SD    180.00   0.0  0
 CBD  CONST_55  H14   C14  C1   C2    180.00   0.0  0
 CBD  CONST_56  H6    C6   C5   C4      0.00   0.0  0
 CBD  CONST_57  H7    C7   C6   C5    180.00   0.0  0
 CBD  CONST_58  H9    C9   C10  C5    180.00   0.0  0
 CBD  CONST_59  H8    C8   C7   C6    180.00   0.0  0
 CBD  CONST_60  HB3   CB3  CB2  CB1   180.00   0.0  0
 CBD  CONST_61  HB6   CB6  CB1  CB2   180.00   0.0  0
 CBD  CONST_62  HB4   CB4  CB3  CB2   180.00   0.0  0
 CBD  CONST_63  HD3   CD3  CD2  CD1   180.00   0.0  0
 CBD  CONST_64  HD5   CD5  CD6  CD1   180.00   0.0  0
 CBD  CONST_65  HD6   CD6  CD1  CD2   180.00   0.0  0
 CBD  CONST_66  HD4   CD4  CD3  CD2   180.00   0.0  0
 CBD  CONST_67  HN21  N2   C2   C1    180.00   0.0  0
 CBD  Var_01    CB5   NB   C13  C12   162.04  30.0  2
 CBD  Var_02    CB4   CB5  NB   C13   -35.89  30.0  2
 CBD  Var_03    CC6   NC   CB2  CB1   128.24  30.0  2
 CBD  Var_04    NC1   CC6  NC   CB2     2.52  30.0  2
 CBD  Var_05    CD2   ND   CC4  NC3    -1.69  30.0  2
 CBD  Var_06    CD1   CD2  ND   CC4  -139.52  30.0  2
 CBD  Var_07    C2    C1   SA   O1A  -173.30  30.0  3
 CBD  Var_08    CB2   CB1  SB   O1B   174.77  30.0  3
 CBD  Var_09    CD2   CD1  SD   O1D    66.34  30.0  3

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
 CBD  plan-1  NB    0.020
 CBD  plan-1  CB1   0.020
 CBD  plan-1  SB    0.020
 CBD  plan-1  CB2   0.020
 CBD  plan-1  CB3   0.020
 CBD  plan-1  CB4   0.020
 CBD  plan-1  CB5   0.020
 CBD  plan-1  CB6   0.020
 CBD  plan-1  HB3   0.020
 CBD  plan-1  HB4   0.020
 CBD  plan-1  HB6   0.020
 CBD  plan-1  NC    0.020
 CBD  plan-2  NC1   0.020
 CBD  plan-2  CC2   0.020
 CBD  plan-2  CL    0.020
 CBD  plan-2  NC3   0.020
 CBD  plan-2  CC4   0.020
 CBD  plan-2  NC5   0.020
 CBD  plan-2  CC6   0.020
 CBD  plan-2  NC    0.020
 CBD  plan-2  ND    0.020
 CBD  plan-3  CD1   0.020
 CBD  plan-3  SD    0.020
 CBD  plan-3  CD2   0.020
 CBD  plan-3  CD3   0.020
 CBD  plan-3  CD4   0.020
 CBD  plan-3  CD5   0.020
 CBD  plan-3  CD6   0.020
 CBD  plan-3  HD3   0.020
 CBD  plan-3  HD4   0.020
 CBD  plan-3  HD5   0.020
 CBD  plan-3  HD6   0.020
 CBD  plan-3  ND    0.020
 CBD  plan-4  C1    0.020
 CBD  plan-4  SA    0.020
 CBD  plan-4  C2    0.020
 CBD  plan-4  N2    0.020
 CBD  plan-4  C3    0.020
 CBD  plan-4  C4    0.020
 CBD  plan-4  O4    0.020
 CBD  plan-4  C5    0.020
 CBD  plan-4  C6    0.020
 CBD  plan-4  C7    0.020
 CBD  plan-4  C8    0.020
 CBD  plan-4  C9    0.020
 CBD  plan-4  C10   0.020
 CBD  plan-4  C11   0.020
 CBD  plan-4  O11   0.020
 CBD  plan-4  C12   0.020
 CBD  plan-4  C13   0.020
 CBD  plan-4  C14   0.020
 CBD  plan-4  NB    0.020
 CBD  plan-4  H6    0.020
 CBD  plan-4  H7    0.020
 CBD  plan-4  H8    0.020
 CBD  plan-4  H9    0.020
 CBD  plan-4  H14   0.020
 CBD  plan-5  C2    0.020
 CBD  plan-5  N2    0.020
 CBD  plan-5  HN21  0.020
 CBD  plan-5  HN22  0.020

