# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun 23 07:14:46 2020
#   Inital geometry file: a 197 line input string
#   Ligand name: N-{5-tert-butyl-2-methoxy-3-[({4-[6-(morpholin-4-ylmethyl)pyridin-3-yl]naphthalen-1-yl}carbamoyl)amino]phenyl}methanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1c(NC(=O)Nc2ccc(c3ccc(CN4CCOCC4)nc3)c5ccccc25)cc(cc1N[S](C)(=O)=O)C(C)(C)C
#
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
 B10  B10  N-{5-tert-butyl-2-methoxy-3-[({4-[6-(morpholin-4-ylmethyl)pyridin-3-yl]naphthalen-1-yl}carbamoyl)amino]phenyl}methanesulfonamide  ligand  83  44  .  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_B10
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
 B10  N1    N  NH1   0  -0.777   -2.8459  -1.0035   0.3054
 B10  C2    C  CR6   0   0.349   -3.9953  -0.2205   0.1568
 B10  C10   C  CR16  0  -0.411   -4.1589   0.6453  -0.9234
 B10  C12   C  CR6   0   0.206   -5.3198   1.3887  -1.0704
 B10  C55   C  CR6   0   0.186   -5.0213  -0.3721   1.0830
 B10  C18   C  CR6   0   0.298   -6.2100   0.3490   0.9280
 B10  C19   C  CR16  0  -0.400   -6.3385   1.2390  -0.1287
 B10  O3    O  O2    0  -0.490   -4.8944  -1.2340   2.1317
 B10  C13   C  CH3   0  -0.419   -4.2040  -0.6824   3.2556
 B10  C14   C  CT    0  -0.180   -5.5275   2.3595  -2.2290
 B10  C15   C  CH3   0  -0.667   -4.3561   2.3568  -3.2113
 B10  C16   C  CH3   0  -0.630   -6.7959   1.9690  -2.9997
 B10  C17   C  CH3   0  -0.629   -5.6887   3.7795  -1.6697
 B10  C24   C  C     0   0.693   -1.5681  -0.5325   0.1568
 B10  O1    O  O     0  -0.493   -1.3006   0.6292  -0.0895
 B10  N4    N  NH1   0  -0.788   -0.6160  -1.4985   0.3219
 B10  C25   C  CR6   0   0.275    0.7528  -1.2163   0.1322
 B10  C4    C  CR66  0   0.110    1.4042  -1.6434  -1.0567
 B10  C5    C  CR66  0   0.089    2.7892  -1.3641  -1.2314
 B10  C6    C  CR6   0   0.057    3.4979  -0.6722  -0.2035
 B10  C26   C  CR16  0  -0.312    0.7009  -2.3174  -2.0831
 B10  C27   C  CR16  0  -0.252    1.3306  -2.6938  -3.2370
 B10  C28   C  CR16  0  -0.249    2.6936  -2.3987  -3.4250
 B10  C29   C  CR16  0  -0.351    3.3995  -1.7481  -2.4506
 B10  C30   C  CR16  0  -0.335    2.8160  -0.2565   0.9142
 B10  C8    C  CR16  0  -0.276    1.4493  -0.5275   1.0856
 B10  C11   C  CR6   0  -0.049    4.9424  -0.3822  -0.3041
 B10  C1    C  CR16  0  -0.187    5.4354   0.9088  -0.1190
 B10  C33   C  CR16  0  -0.304    6.7971   1.1346  -0.1794
 B10  C7    C  CR6   0   0.224    7.6492   0.0644  -0.4380
 B10  N3    N  N     0  -0.409    7.1901  -1.1716  -0.5994
 B10  C9    C  CR16  0  -0.117    5.8827  -1.3838  -0.5291
 B10  N2    N  NC1   0  -0.843   -7.2187   0.1433   1.8868
 B10  S1    S  S     0   1.332   -8.8432   0.1482   1.5281
 B10  O6    O  OS    0  -0.657   -9.4855  -0.4178   2.7013
 B10  O7    O  OS    0  -0.651   -9.2158   1.4834   1.0922
 B10  C23   C  CH3   0  -0.798   -9.0415  -0.9615   0.1551
 B10  C3    C  CH2   0  -0.342    9.1337   0.2804  -0.5581
 B10  N5    N  NT    0  -0.421    9.6890   0.9116   0.6212
 B10  C31   C  CH2   0  -0.303   11.0517   1.3581   0.3880
 B10  C20   C  CH2   0  -0.303    9.6444   0.0263   1.7724
 B10  C21   C  CH2   0  -0.190   11.6103   2.0114   1.6369
 B10  C32   C  CH2   0  -0.188   10.2440   0.7101   2.9851
 B10  O2    O  O2    0  -0.484   11.5661   1.1364   2.7422
 B10  HN1   H  HNH1  0   0.407   -2.9735  -1.9271   0.6908
 B10  H10   H  HCR6  0   0.263   -3.3655   0.7189  -1.6501
 B10  H19   H  HCR6  0   0.275   -7.2389   1.8299  -0.2185
 B10  H13   H  HCH3  0   0.234   -3.1758  -0.4162   3.0034
 B10  H13A  H  HCH3  0   0.232   -4.7139   0.2048   3.6376
 B10  H13B  H  HCH3  0   0.250   -4.1923  -1.4471   4.0283
 B10  H15   H  HCH3  0   0.231   -4.2128   1.3786  -3.6743
 B10  H15A  H  HCH3  0   0.240   -4.5538   3.0713  -4.0115
 B10  H15B  H  HCH3  0   0.231   -3.4171   2.6486  -2.7377
 B10  H16   H  HCH3  0   0.227   -7.6864   1.9940  -2.3699
 B10  H16A  H  HCH3  0   0.230   -6.9600   2.6606  -3.8282
 B10  H16B  H  HCH3  0   0.230   -6.7114   0.9622  -3.4130
 B10  H17   H  HCH3  0   0.230   -4.7938   4.0954  -1.1305
 B10  H17A  H  HCH3  0   0.228   -5.8581   4.4890  -2.4826
 B10  H17B  H  HCH3  0   0.229   -6.5346   3.8565  -0.9849
 B10  HN4   H  HNH1  0   0.408   -0.8986  -2.4673   0.3412
 B10  H26   H  HCR6  0   0.249   -0.3524  -2.5289  -1.9561
 B10  H27   H  HCR6  0   0.262    0.7781  -3.2056  -4.0139
 B10  H28   H  HCR6  0   0.263    3.1821  -2.6787  -4.3490
 B10  H29   H  HCR6  0   0.266    4.4384  -1.5070  -2.6270
 B10  H30   H  HCR6  0   0.263    3.3453   0.2648   1.7018
 B10  H8    H  HCR6  0   0.267    0.9505  -0.2065   1.9904
 B10  H1    H  HCR6  0   0.267    4.7538   1.7319   0.0566
 B10  H33   H  HCR6  0   0.264    7.2006   2.1284  -0.0377
 B10  H9    H  HCR6  0   0.266    5.5596  -2.4136  -0.6445
 B10  HN2   H  HNC1  0   0.424   -7.0005  -0.5742   2.5704
 B10  H23   H  HCH3  0   0.301   -8.7111  -1.9548   0.4487
 B10  H23A  H  HCH3  0   0.315  -10.0998  -0.9771  -0.1000
 B10  H23B  H  HCH3  0   0.293   -8.4659  -0.6065  -0.6971
 B10  H3    H  HCH2  0   0.221    9.6127  -0.6852  -0.7835
 B10  H3A   H  HCH2  0   0.258    9.3240   0.9372  -1.4125
 B10  H31   H  HCH2  0   0.199   11.7085   0.5245   0.0850
 B10  H31A  H  HCH2  0   0.244   11.0590   2.0868  -0.4264
 B10  H20   H  HCH2  0   0.245    8.6082  -0.2337   2.0007
 B10  H20A  H  HCH2  0   0.200   10.1790  -0.9188   1.5729
 B10  H21   H  HCH2  0   0.238   12.6534   2.2888   1.4785
 B10  H21A  H  HCH2  0   0.201   11.0462   2.9300   1.8528
 B10  H32   H  HCH2  0   0.201    9.6120   1.5634   3.2708
 B10  H32A  H  HCH2  0   0.238   10.2721   0.0178   3.8276

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
 B10  N1   C2    single    1.399  0.020  1.399
 B10  N1   C24   single    1.370  0.020  1.370
 B10  C2   C10   aromatic  1.394  0.020  1.394
 B10  C2   C55   aromatic  1.390  0.020  1.390
 B10  C10  C12   aromatic  1.386  0.020  1.386
 B10  C12  C19   aromatic  1.395  0.020  1.395
 B10  C12  C14   single    1.526  0.020  1.526
 B10  C55  C18   aromatic  1.399  0.020  1.399
 B10  C55  O3    single    1.363  0.020  1.363
 B10  C18  C19   aromatic  1.387  0.020  1.387
 B10  C18  N2    single    1.407  0.020  1.407
 B10  O3   C13   single    1.430  0.020  1.430
 B10  C14  C15   single    1.529  0.020  1.529
 B10  C14  C16   single    1.535  0.020  1.535
 B10  C14  C17   single    1.535  0.020  1.535
 B10  C24  O1    double    1.217  0.020  1.217
 B10  C24  N4    single    1.366  0.020  1.366
 B10  N4   C25   single    1.410  0.020  1.410
 B10  C25  C4    aromatic  1.421  0.020  1.421
 B10  C25  C8    aromatic  1.367  0.020  1.367
 B10  C4   C5    aromatic  1.424  0.020  1.424
 B10  C4   C26   aromatic  1.415  0.020  1.415
 B10  C5   C6    aromatic  1.427  0.020  1.427
 B10  C5   C29   aromatic  1.417  0.020  1.417
 B10  C6   C30   aromatic  1.374  0.020  1.374
 B10  C6   C11   single    1.477  0.020  1.477
 B10  C26  C27   aromatic  1.367  0.020  1.367
 B10  C27  C28   aromatic  1.407  0.020  1.407
 B10  C28  C29   aromatic  1.368  0.020  1.368
 B10  C30  C8    aromatic  1.404  0.020  1.404
 B10  C11  C1    aromatic  1.394  0.020  1.394
 B10  C11  C9    aromatic  1.392  0.020  1.392
 B10  C1   C33   aromatic  1.382  0.020  1.382
 B10  C33  C7    aromatic  1.392  0.020  1.392
 B10  C7   N3    aromatic  1.328  0.020  1.328
 B10  C7   C3    single    1.505  0.020  1.505
 B10  N3   C9    aromatic  1.326  0.020  1.326
 B10  N2   S1    single    1.664  0.020  1.664
 B10  S1   O6    double    1.452  0.020  1.452
 B10  S1   O7    double    1.453  0.020  1.453
 B10  S1   C23   single    1.776  0.020  1.776
 B10  C3   N5    single    1.448  0.020  1.448
 B10  N5   C31   single    1.453  0.020  1.453
 B10  N5   C20   single    1.453  0.020  1.453
 B10  C31  C21   single    1.516  0.020  1.516
 B10  C20  C32   single    1.516  0.020  1.516
 B10  C21  O2    single    1.410  0.020  1.410
 B10  C32  O2    single    1.410  0.020  1.410
 B10  N1   HN1   single    0.860  0.020  1.020
 B10  C10  H10   single    0.930  0.020  1.080
 B10  C19  H19   single    0.930  0.020  1.080
 B10  C13  H13   single    0.970  0.020  1.090
 B10  C13  H13A  single    0.970  0.020  1.090
 B10  C13  H13B  single    0.970  0.020  1.090
 B10  C15  H15   single    0.970  0.020  1.090
 B10  C15  H15A  single    0.970  0.020  1.090
 B10  C15  H15B  single    0.970  0.020  1.090
 B10  C16  H16   single    0.970  0.020  1.090
 B10  C16  H16A  single    0.970  0.020  1.090
 B10  C16  H16B  single    0.970  0.020  1.090
 B10  C17  H17   single    0.970  0.020  1.090
 B10  C17  H17A  single    0.970  0.020  1.090
 B10  C17  H17B  single    0.970  0.020  1.090
 B10  N4   HN4   single    0.860  0.020  1.020
 B10  C26  H26   single    0.930  0.020  1.080
 B10  C27  H27   single    0.930  0.020  1.080
 B10  C28  H28   single    0.930  0.020  1.080
 B10  C29  H29   single    0.930  0.020  1.080
 B10  C30  H30   single    0.930  0.020  1.080
 B10  C8   H8    single    0.930  0.020  1.080
 B10  C1   H1    single    0.930  0.020  1.080
 B10  C33  H33   single    0.930  0.020  1.080
 B10  C9   H9    single    0.930  0.020  1.080
 B10  N2   HN2   single    0.890  0.020  1.040
 B10  C23  H23   single    0.970  0.020  1.090
 B10  C23  H23A  single    0.970  0.020  1.090
 B10  C23  H23B  single    0.970  0.020  1.090
 B10  C3   H3    single    0.970  0.020  1.090
 B10  C3   H3A   single    0.970  0.020  1.090
 B10  C31  H31   single    0.970  0.020  1.090
 B10  C31  H31A  single    0.970  0.020  1.090
 B10  C20  H20   single    0.970  0.020  1.090
 B10  C20  H20A  single    0.970  0.020  1.090
 B10  C21  H21   single    0.970  0.020  1.090
 B10  C21  H21A  single    0.970  0.020  1.090
 B10  C32  H32   single    0.970  0.020  1.090
 B10  C32  H32A  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
 B10  HN1   N1   C24   118.30  3.000
 B10  HN1   N1   C2    116.69  3.000
 B10  C24   N1   C2    124.23  3.000
 B10  C55   C2   C10   119.82  3.000
 B10  C55   C2   N1    118.33  3.000
 B10  C10   C2   N1    121.76  3.000
 B10  H10   C10  C12   120.53  3.000
 B10  H10   C10  C2    118.57  3.000
 B10  C12   C10  C2    120.89  3.000
 B10  C14   C12  C19   118.78  3.000
 B10  C14   C12  C10   122.39  3.000
 B10  C19   C12  C10   118.83  3.000
 B10  O3    C55  C18   119.35  3.000
 B10  O3    C55  C2    120.84  3.000
 B10  C18   C55  C2    119.80  3.000
 B10  N2    C18  C19   123.12  3.000
 B10  N2    C18  C55   117.28  3.000
 B10  C19   C18  C55   119.59  3.000
 B10  H19   C19  C18   119.41  3.000
 B10  H19   C19  C12   119.57  3.000
 B10  C18   C19  C12   121.01  3.000
 B10  C13   O3   C55   113.93  3.000
 B10  H13B  C13  H13A  109.13  3.000
 B10  H13B  C13  H13   109.00  3.000
 B10  H13A  C13  H13   108.81  3.000
 B10  H13B  C13  O3    107.01  3.000
 B10  H13A  C13  O3    111.28  3.000
 B10  H13   C13  O3    111.55  3.000
 B10  C17   C14  C16   109.37  3.000
 B10  C17   C14  C15   108.44  3.000
 B10  C16   C14  C15   108.07  3.000
 B10  C17   C14  C12   109.05  3.000
 B10  C16   C14  C12   109.38  3.000
 B10  C15   C14  C12   112.49  3.000
 B10  H15B  C15  H15A  107.40  3.000
 B10  H15B  C15  H15   108.10  3.000
 B10  H15A  C15  H15   107.43  3.000
 B10  H15B  C15  C14   112.33  3.000
 B10  H15A  C15  C14   109.35  3.000
 B10  H15   C15  C14   112.01  3.000
 B10  H16B  C16  H16A  107.98  3.000
 B10  H16B  C16  H16   107.64  3.000
 B10  H16A  C16  H16   107.52  3.000
 B10  H16B  C16  C14   111.15  3.000
 B10  H16A  C16  C14   110.13  3.000
 B10  H16   C16  C14   112.26  3.000
 B10  H17B  C17  H17A  107.52  3.000
 B10  H17B  C17  H17   107.77  3.000
 B10  H17A  C17  H17   107.87  3.000
 B10  H17B  C17  C14   112.06  3.000
 B10  H17A  C17  C14   110.25  3.000
 B10  H17   C17  C14   111.20  3.000
 B10  N4    C24  O1    123.09  3.000
 B10  N4    C24  N1    113.19  3.000
 B10  O1    C24  N1    123.71  3.000
 B10  HN4   N4   C25   117.80  3.000
 B10  HN4   N4   C24   119.06  3.000
 B10  C25   N4   C24   121.24  3.000
 B10  C8    C25  C4    120.09  3.000
 B10  C8    C25  N4    120.10  3.000
 B10  C4    C25  N4    119.81  3.000
 B10  C26   C4   C5    119.21  3.000
 B10  C26   C4   C25   121.47  3.000
 B10  C5    C4   C25   119.31  3.000
 B10  C29   C5   C6    122.50  3.000
 B10  C29   C5   C4    118.14  3.000
 B10  C6    C5   C4    119.32  3.000
 B10  C11   C6   C30   118.79  3.000
 B10  C11   C6   C5    122.13  3.000
 B10  C30   C6   C5    119.08  3.000
 B10  H26   C26  C27   119.58  3.000
 B10  H26   C26  C4    119.47  3.000
 B10  C27   C26  C4    120.95  3.000
 B10  H27   C27  C28   119.85  3.000
 B10  H27   C27  C26   120.07  3.000
 B10  C28   C27  C26   120.07  3.000
 B10  H28   C28  C29   119.89  3.000
 B10  H28   C28  C27   119.81  3.000
 B10  C29   C28  C27   120.29  3.000
 B10  H29   C29  C28   119.07  3.000
 B10  H29   C29  C5    119.61  3.000
 B10  C28   C29  C5    121.31  3.000
 B10  H30   C30  C8    118.69  3.000
 B10  H30   C30  C6    119.66  3.000
 B10  C8    C30  C6    121.62  3.000
 B10  H8    C8   C30   119.58  3.000
 B10  H8    C8   C25   119.87  3.000
 B10  C30   C8   C25   120.54  3.000
 B10  C9    C11  C1    116.67  3.000
 B10  C9    C11  C6    122.03  3.000
 B10  C1    C11  C6    121.24  3.000
 B10  H1    C1   C33   120.21  3.000
 B10  H1    C1   C11   120.18  3.000
 B10  C33   C1   C11   119.60  3.000
 B10  H33   C33  C7    120.14  3.000
 B10  H33   C33  C1    120.79  3.000
 B10  C7    C33  C1    119.06  3.000
 B10  C3    C7   N3    117.70  3.000
 B10  C3    C7   C33   120.54  3.000
 B10  N3    C7   C33   121.76  3.000
 B10  C9    N3   C7    118.89  3.000
 B10  H9    C9   N3    116.08  3.000
 B10  H9    C9   C11   119.92  3.000
 B10  N3    C9   C11   124.00  3.000
 B10  HN2   N2   S1    110.94  3.000
 B10  HN2   N2   C18   114.10  3.000
 B10  S1    N2   C18   123.56  3.000
 B10  C23   S1   O7    108.27  3.000
 B10  C23   S1   O6    109.36  3.000
 B10  O7    S1   O6    119.14  3.000
 B10  C23   S1   N2    105.89  3.000
 B10  O7    S1   N2    108.53  3.000
 B10  O6    S1   N2    104.86  3.000
 B10  H23B  C23  H23A  109.60  3.000
 B10  H23B  C23  H23   110.42  3.000
 B10  H23A  C23  H23   110.22  3.000
 B10  H23B  C23  S1    110.03  3.000
 B10  H23A  C23  S1    107.37  3.000
 B10  H23   C23  S1    109.15  3.000
 B10  H3A   C3   H3    106.91  3.000
 B10  H3A   C3   N5    107.91  3.000
 B10  H3    C3   N5    112.46  3.000
 B10  H3A   C3   C7    108.66  3.000
 B10  H3    C3   C7    108.64  3.000
 B10  N5    C3   C7    112.07  3.000
 B10  C20   N5   C31   110.07  3.000
 B10  C20   N5   C3    111.58  3.000
 B10  C31   N5   C3    111.28  3.000
 B10  H31A  C31  H31   107.16  3.000
 B10  H31A  C31  C21   108.91  3.000
 B10  H31   C31  C21   109.42  3.000
 B10  H31A  C31  N5    109.31  3.000
 B10  H31   C31  N5    111.72  3.000
 B10  C21   C31  N5    110.23  3.000
 B10  H20A  C20  H20   107.06  3.000
 B10  H20A  C20  C32   109.83  3.000
 B10  H20   C20  C32   108.39  3.000
 B10  H20A  C20  N5    111.32  3.000
 B10  H20   C20  N5    109.85  3.000
 B10  C32   C20  N5    110.30  3.000
 B10  H21A  C21  H21   107.86  3.000
 B10  H21A  C21  O2    110.39  3.000
 B10  H21   C21  O2    107.54  3.000
 B10  H21A  C21  C31   109.44  3.000
 B10  H21   C21  C31   110.01  3.000
 B10  O2    C21  C31   111.51  3.000
 B10  H32A  C32  H32   107.86  3.000
 B10  H32A  C32  O2    107.51  3.000
 B10  H32   C32  O2    110.43  3.000
 B10  H32A  C32  C20   109.98  3.000
 B10  H32   C32  C20   109.30  3.000
 B10  O2    C32  C20   111.68  3.000
 B10  C32   O2   C21   110.61  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
 B10  CONST_01  C19  C12  C10  C2      0.00   0.0  0
 B10  CONST_02  C19  C18  C55  C2      0.00   0.0  0
 B10  CONST_03  C18  C55  C2   C10     0.00   0.0  0
 B10  CONST_04  C18  C19  C12  C10     0.00   0.0  0
 B10  CONST_05  C55  C2   C10  C12     0.00   0.0  0
 B10  CONST_06  C55  C18  C19  C12     0.00   0.0  0
 B10  CONST_07  C6   C5   C4   C25     0.00   0.0  0
 B10  CONST_08  C29  C5   C4   C25   180.00   0.0  0
 B10  CONST_09  C27  C26  C4   C25   180.00   0.0  0
 B10  CONST_10  C6   C30  C8   C25     0.00   0.0  0
 B10  CONST_11  C30  C8   C25  C4      0.00   0.0  0
 B10  CONST_12  C30  C6   C5   C4      0.00   0.0  0
 B10  CONST_13  C11  C6   C5   C4    180.00   0.0  0
 B10  CONST_14  C28  C29  C5   C4      0.00   0.0  0
 B10  CONST_15  C28  C27  C26  C4      0.00   0.0  0
 B10  CONST_16  C8   C25  C4   C5      0.00   0.0  0
 B10  CONST_17  C27  C26  C4   C5      0.00   0.0  0
 B10  CONST_18  C8   C30  C6   C5      0.00   0.0  0
 B10  CONST_21  C27  C28  C29  C5      0.00   0.0  0
 B10  CONST_22  C26  C4   C5   C6    180.00   0.0  0
 B10  CONST_23  C28  C29  C5   C6    180.00   0.0  0
 B10  CONST_24  C33  C1   C11  C6    180.00   0.0  0
 B10  CONST_25  N3   C9   C11  C6    180.00   0.0  0
 B10  CONST_26  C8   C25  C4   C26   180.00   0.0  0
 B10  CONST_27  C29  C5   C4   C26     0.00   0.0  0
 B10  CONST_28  C29  C28  C27  C26     0.00   0.0  0
 B10  CONST_29  C30  C6   C5   C29   180.00   0.0  0
 B10  CONST_30  C11  C6   C5   C29     0.00   0.0  0
 B10  CONST_33  C11  C6   C30  C8    180.00   0.0  0
 B10  CONST_34  C7   C33  C1   C11     0.00   0.0  0
 B10  CONST_35  C7   N3   C9   C11     0.00   0.0  0
 B10  CONST_36  N3   C9   C11  C1      0.00   0.0  0
 B10  CONST_37  N3   C7   C33  C1      0.00   0.0  0
 B10  CONST_38  C9   C11  C1   C33     0.00   0.0  0
 B10  CONST_39  C9   N3   C7   C33     0.00   0.0  0
 B10  CONST_40  C12  C10  C2   N1    180.00   0.0  0
 B10  CONST_41  C18  C55  C2   N1    180.00   0.0  0
 B10  CONST_42  C14  C12  C10  C2    180.00   0.0  0
 B10  CONST_43  N2   C18  C55  C2    180.00   0.0  0
 B10  CONST_44  O3   C55  C2   C10   180.00   0.0  0
 B10  CONST_45  N2   C18  C19  C12   180.00   0.0  0
 B10  CONST_46  C14  C12  C19  C18   180.00   0.0  0
 B10  CONST_47  O3   C55  C18  C19   180.00   0.0  0
 B10  CONST_48  C5   C4   C25  N4    180.00   0.0  0
 B10  CONST_49  C26  C4   C25  N4      0.00   0.0  0
 B10  CONST_50  C30  C8   C25  N4    180.00   0.0  0
 B10  CONST_51  C3   C7   C33  C1    180.00   0.0  0
 B10  CONST_52  C3   C7   N3   C9    180.00   0.0  0
 B10  CONST_53  H19  C19  C12  C10   180.00   0.0  0
 B10  CONST_54  H10  C10  C2   C55   180.00   0.0  0
 B10  CONST_55  H26  C26  C4   C25     0.00   0.0  0
 B10  CONST_56  H30  C30  C8   C25   180.00   0.0  0
 B10  CONST_57  H8   C8   C25  C4    180.00   0.0  0
 B10  CONST_58  H29  C29  C5   C4    180.00   0.0  0
 B10  CONST_59  H27  C27  C26  C4    180.00   0.0  0
 B10  CONST_60  H28  C28  C29  C5    180.00   0.0  0
 B10  CONST_61  H1   C1   C11  C6      0.00   0.0  0
 B10  CONST_62  H9   C9   C11  C6      0.00   0.0  0
 B10  CONST_63  H33  C33  C1   C11   180.00   0.0  0
 B10  CONST_71  HN2  N2   C18  C55     0.00   0.0  0
 B10  CONST_73  O1   C24  N1   C2      0.00   0.0  0
 B10  CONST_74  C25  N4   C24  O1      0.00   0.0  0
 B10  CONST_75  C25  N4   C24  N1    180.00   0.0  0
 B10  CONST_76  N4   C24  N1   C2    180.00   0.0  0
 B10  Var_01    O2   C21  C31  N5     57.22  30.0  1
 B10  Var_02    O2   C32  C20  N5    -56.77  30.0  1
 B10  Var_03    C32  C20  N5   C31    55.40  30.0  1
 B10  Var_04    C21  C31  N5   C20   -55.63  30.0  1
 B10  Var_05    N5   C3   C7   C33    56.32  30.0  2
 B10  Var_06    C31  N5   C3   C7   -168.37  30.0  3
 B10  Var_07    C15  C14  C12  C10     2.67  30.0  2
 B10  Var_08    O6   S1   N2   C18   166.39  30.0  3
 B10  Var_09    H15  C15  C14  C12    61.46  30.0  3
 B10  Var_10    H16  C16  C14  C12    59.86  30.0  3
 B10  Var_11    H17  C17  C14  C12    61.50  30.0  3
 B10  Var_12    H13  C13  O3   C55   -62.45  30.0  3
 B10  Var_13    H23  C23  S1   N2     60.49  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
 B10  plan-1  N1   0.020
 B10  plan-1  C2   0.020
 B10  plan-1  C10  0.020
 B10  plan-1  C12  0.020
 B10  plan-1  C55  0.020
 B10  plan-1  C18  0.020
 B10  plan-1  C19  0.020
 B10  plan-1  O3   0.020
 B10  plan-1  C14  0.020
 B10  plan-1  N2   0.020
 B10  plan-1  H10  0.020
 B10  plan-1  H19  0.020
 B10  plan-2  C6   0.020
 B10  plan-2  C11  0.020
 B10  plan-2  C1   0.020
 B10  plan-2  C33  0.020
 B10  plan-2  C7   0.020
 B10  plan-2  N3   0.020
 B10  plan-2  C9   0.020
 B10  plan-2  C3   0.020
 B10  plan-2  H1   0.020
 B10  plan-2  H33  0.020
 B10  plan-2  H9   0.020
 B10  plan-3  N4   0.020
 B10  plan-3  C25  0.020
 B10  plan-3  C4   0.020
 B10  plan-3  C5   0.020
 B10  plan-3  C6   0.020
 B10  plan-3  C26  0.020
 B10  plan-3  C27  0.020
 B10  plan-3  C28  0.020
 B10  plan-3  C29  0.020
 B10  plan-3  C30  0.020
 B10  plan-3  C8   0.020
 B10  plan-3  C11  0.020
 B10  plan-3  H26  0.020
 B10  plan-3  H27  0.020
 B10  plan-3  H28  0.020
 B10  plan-3  H29  0.020
 B10  plan-3  H30  0.020
 B10  plan-3  H8   0.020
 B10  plan-4  N1   0.020
 B10  plan-4  C2   0.020
 B10  plan-4  C24  0.020
 B10  plan-4  O1   0.020
 B10  plan-4  N4   0.020
 B10  plan-4  C25  0.020
 B10  plan-4  HN1  0.020
 B10  plan-4  HN4  0.020
 B10  plan-5  C18  0.020
 B10  plan-5  N2   0.020
 B10  plan-5  S1   0.020
 B10  plan-5  HN2  0.020

