# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 08:57:15 2022
#   Inital geometry file: a 191 line input string
#   Ligand name: 2-[4-methoxy-3-[[2-methoxy-3-[[2-methoxy-5-[2-(methylamino)ethyl]phenyl]methyl]-5-[2-(methylamino)ethyl]phenyl]methyl]phenyl]-~{N}-methyl-ethanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNCCc1ccc(OC)c(Cc2cc(CCNC)cc(Cc3cc(CCNC)ccc3OC)c2OC)c1
#
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
 6IB  6IB  "2-[4-methoxy-3-[[2-methoxy-3-[[2-methoxy-5-[2-(methylamino)ethyl]phenyl]methyl]-5-[2-(methylamino)ethyl]phenyl]methyl]phenyl]-~{N}-methyl-ethanamine"
  ligand  83  38  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6IB
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
 6IB  C10  C  CH2   0  -0.573  101.5088  68.2673  82.7851
 6IB  C13  C  CR16  0  -0.385   97.3933  67.6768  81.7601
 6IB  C15  C  CH2   0  -0.534   96.6886  69.6824  83.0948
 6IB  C17  C  CR6   0   0.062  101.8976  67.1966  83.7811
 6IB  C20  C  CR16  0  -0.338  101.1649  67.0654  84.9513
 6IB  C21  C  CR6   0   0.147   99.3947  62.1728  81.6894
 6IB  C22  C  CR6   0   0.131  101.4245  66.0811  85.9031
 6IB  C24  C  CR6   0   0.322  102.9614  66.3111  83.5571
 6IB  C26  C  CH2   0  -0.526  100.5899  65.9784  87.1497
 6IB  C28  C  CR16  0  -0.327  102.4698  65.2056  85.6459
 6IB  C7   C  CR6   0   0.106   98.3379  66.7656  81.3020
 6IB  C8   C  CR6   0   0.081  100.0729  68.1026  82.3552
 6IB  C11  C  CR6   0   0.141   97.7483  68.7930  82.5089
 6IB  C12  C  CR6   0   0.268   99.6819  67.0019  81.5925
 6IB  C14  C  CR16  0  -0.413   99.0947  68.9847  82.8010
 6IB  C16  C  CR6   0   0.087   98.1655  64.2592  81.3784
 6IB  C18  C  CH2   0  -0.307   96.0077  69.0145  84.3053
 6IB  C19  C  CR16  0  -0.359   99.1062  63.3290  80.9656
 6IB  C23  C  CR6   0   0.333   97.4682  64.0150  82.5710
 6IB  C27  C  CR16  0  -0.321   98.7034  61.9685  82.8734
 6IB  C29  C  CR16  0  -0.369   97.7481  62.8756  83.3183
 6IB  C30  C  CR16  0  -0.366  103.2369  65.3167  84.4917
 6IB  C31  C  CH2   0  -0.257   99.8624  60.2298  80.1290
 6IB  C32  C  CH2   0  -0.261   99.1405  65.5901  86.8670
 6IB  C35  C  CH3   0  -0.444   95.8319  64.7589  84.1233
 6IB  C37  C  CH3   0  -0.513   98.3052  58.4488  79.6785
 6IB  N4   N  NH1   0  -0.591   96.8739  68.6120  85.3936
 6IB  N5   N  NH1   0  -0.581   98.8217  59.3768  80.6617
 6IB  N6   N  NH1   0  -0.589   98.3680  65.5525  88.0919
 6IB  O1   O  O2    0  -0.479  100.6284  66.1150  81.1682
 6IB  O2   O  O2    0  -0.461   96.5444  64.9331  82.9200
 6IB  O3   O  O2    0  -0.469  103.6741  66.4872  82.4248
 6IB  H1   H  HCH2  0   0.266  102.1791  68.2615  81.9274
 6IB  H2   H  HCH2  0   0.265  101.6227  69.2496  83.2501
 6IB  H3   H  HCR6  0   0.233   96.3461  67.4956  81.5430
 6IB  H4   H  HCH2  0   0.241   97.1196  70.6437  83.3836
 6IB  H5   H  HCH2  0   0.242   95.9167  69.8968  82.3511
 6IB  H6   H  HCR6  0   0.246  100.3487  67.7612  85.1225
 6IB  H7   H  HCH2  0   0.241  101.0298  65.2473  87.8316
 6IB  H8   H  HCH2  0   0.235  100.5960  66.9389  87.6767
 6IB  H9   H  HCR6  0   0.244  102.7033  64.4216  86.3569
 6IB  H10  H  HCH2  0   0.261   98.4288  65.4223  79.6189
 6IB  H11  H  HCH2  0   0.261   96.8477  65.5952  80.3358
 6IB  H12  H  HCR6  0   0.240   99.3933  69.8360  83.4043
 6IB  H13  H  HCH2  0   0.227   95.2486  69.6944  84.7038
 6IB  H14  H  HCH2  0   0.233   95.4737  68.1274  83.9526
 6IB  H15  H  HCR6  0   0.232   99.6421  63.5198  80.0415
 6IB  H16  H  HCH2  0   0.239  100.8153  60.6074  82.0173
 6IB  H17  H  HCH2  0   0.243  101.2568  61.7237  80.7440
 6IB  H18  H  HCR6  0   0.240   98.9076  61.0891  83.4729
 6IB  H19  H  HCR6  0   0.269   97.2297  62.6729  84.2462
 6IB  H20  H  HCR6  0   0.271  104.0466  64.6157  84.3387
 6IB  H21  H  HCH2  0   0.217   99.4416  60.8089  79.3001
 6IB  H22  H  HCH2  0   0.194  100.7032  59.6569  79.7048
 6IB  H23  H  HCH2  0   0.198   98.7147  66.2844  86.1234
 6IB  H24  H  HCH2  0   0.218   99.1129  64.5988  86.4021
 6IB  H25  H  HCH3  0   0.234  101.9180  65.6390  79.6786
 6IB  H26  H  HCH3  0   0.220  100.4324  66.4244  79.1131
 6IB  H27  H  HCH3  0   0.221  101.6990  67.3835  79.8998
 6IB  H28  H  HCH3  0   0.230   98.1663  69.3134  86.8694
 6IB  H29  H  HCH3  0   0.200   98.1555  70.3487  85.4413
 6IB  H30  H  HCH3  0   0.222   96.7815  70.3500  86.5468
 6IB  H31  H  HCH3  0   0.257   95.1562  65.6073  84.2083
 6IB  H32  H  HCH3  0   0.225   95.2400  63.8390  84.1237
 6IB  H33  H  HCH3  0   0.227   96.4924  64.7510  84.9944
 6IB  H34  H  HCH3  0   0.255  105.1670  65.9255  81.1997
 6IB  H35  H  HCH3  0   0.224  105.5203  65.6500  82.9138
 6IB  H36  H  HCH3  0   0.224  104.4042  64.5708  82.0495
 6IB  H37  H  HCH3  0   0.228   97.5729  57.7865  80.1407
 6IB  H38  H  HCH3  0   0.219   97.7955  58.9967  78.8831
 6IB  H39  H  HCH3  0   0.189   99.0722  57.8213  79.2018
 6IB  H40  H  HCH3  0   0.232   96.4153  65.3315  88.7994
 6IB  H41  H  HCH3  0   0.187   96.4880  65.9986  87.1612
 6IB  H42  H  HCH3  0   0.220   96.8321  64.2894  87.4452
 6IB  H43  H  HNH1  0   0.357   97.5743  67.9686  85.0458
 6IB  H45  H  HNH1  0   0.338   99.1953  58.8544  81.4449
 6IB  H47  H  HNH1  0   0.340   98.4570  66.4482  88.5568
 6IB  C9   C  CH2   0  -0.586   97.9103  65.5120  80.5759
 6IB  C25  C  CH2   0  -0.542  100.4110  61.1884  81.1828
 6IB  C33  C  CH3   0  -0.414  101.1893  66.4160  79.9026
 6IB  C34  C  CH3   0  -0.527   97.5302  69.7091  86.0767
 6IB  C36  C  CH3   0  -0.432  104.7407  65.6068  82.1481
 6IB  C38  C  CH3   0  -0.520   96.9630  65.2921  87.8577

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
 6IB  C33  O1   single    1.417  0.020  1.417
 6IB  C25  C31  single    1.527  0.020  1.527
 6IB  C25  C21  single    1.503  0.020  1.503
 6IB  C31  N5   single    1.447  0.020  1.447
 6IB  C19  C21  aromatic  1.394  0.020  1.394
 6IB  C19  C16  aromatic  1.386  0.020  1.386
 6IB  C9   C16  single    1.509  0.020  1.509
 6IB  C9   C7   single    1.510  0.020  1.510
 6IB  C21  C27  aromatic  1.386  0.020  1.386
 6IB  N5   C37  single    1.447  0.020  1.447
 6IB  C16  C23  aromatic  1.403  0.020  1.403
 6IB  O1   C12  single    1.365  0.020  1.365
 6IB  C7   C12  aromatic  1.395  0.020  1.395
 6IB  C7   C13  aromatic  1.390  0.020  1.390
 6IB  C12  C8   aromatic  1.395  0.020  1.395
 6IB  C27  C29  aromatic  1.390  0.020  1.390
 6IB  C13  C11  aromatic  1.390  0.020  1.390
 6IB  C23  C29  aromatic  1.391  0.020  1.391
 6IB  C23  O2   single    1.348  0.020  1.348
 6IB  C8   C10  single    1.508  0.020  1.508
 6IB  C8   C14  aromatic  1.391  0.020  1.391
 6IB  C11  C14  aromatic  1.391  0.020  1.391
 6IB  C11  C15  single    1.502  0.020  1.502
 6IB  O2   C35  single    1.409  0.020  1.409
 6IB  C10  C17  single    1.513  0.020  1.513
 6IB  C15  C18  single    1.541  0.020  1.541
 6IB  O3   C36  single    1.410  0.020  1.410
 6IB  O3   C24  single    1.349  0.020  1.349
 6IB  C17  C24  aromatic  1.402  0.020  1.402
 6IB  C17  C20  aromatic  1.387  0.020  1.387
 6IB  C34  N4   single    1.449  0.020  1.449
 6IB  C24  C30  aromatic  1.392  0.020  1.392
 6IB  C20  C22  aromatic  1.394  0.020  1.394
 6IB  C18  N4   single    1.448  0.020  1.448
 6IB  C30  C28  aromatic  1.390  0.020  1.390
 6IB  C22  C28  aromatic  1.388  0.020  1.388
 6IB  C22  C26  single    1.504  0.020  1.504
 6IB  C38  N6   single    1.448  0.020  1.448
 6IB  C32  C26  single    1.527  0.020  1.527
 6IB  C32  N6   single    1.449  0.020  1.449
 6IB  C10  H1   single    0.970  0.020  1.090
 6IB  C10  H2   single    0.970  0.020  1.090
 6IB  C13  H3   single    0.930  0.020  1.080
 6IB  C15  H4   single    0.970  0.020  1.090
 6IB  C15  H5   single    0.970  0.020  1.090
 6IB  C20  H6   single    0.930  0.020  1.080
 6IB  C26  H7   single    0.970  0.020  1.090
 6IB  C26  H8   single    0.970  0.020  1.090
 6IB  C28  H9   single    0.930  0.020  1.080
 6IB  C9   H10  single    0.970  0.020  1.090
 6IB  C9   H11  single    0.970  0.020  1.090
 6IB  C14  H12  single    0.930  0.020  1.080
 6IB  C18  H13  single    0.970  0.020  1.090
 6IB  C18  H14  single    0.970  0.020  1.090
 6IB  C19  H15  single    0.930  0.020  1.080
 6IB  C25  H16  single    0.970  0.020  1.090
 6IB  C25  H17  single    0.970  0.020  1.090
 6IB  C27  H18  single    0.930  0.020  1.080
 6IB  C29  H19  single    0.930  0.020  1.080
 6IB  C30  H20  single    0.930  0.020  1.080
 6IB  C31  H21  single    0.970  0.020  1.090
 6IB  C31  H22  single    0.970  0.020  1.090
 6IB  C32  H23  single    0.970  0.020  1.090
 6IB  C32  H24  single    0.970  0.020  1.090
 6IB  C33  H25  single    0.970  0.020  1.090
 6IB  C33  H26  single    0.970  0.020  1.090
 6IB  C33  H27  single    0.970  0.020  1.090
 6IB  C34  H28  single    0.970  0.020  1.090
 6IB  C34  H29  single    0.970  0.020  1.090
 6IB  C34  H30  single    0.970  0.020  1.090
 6IB  C35  H31  single    0.970  0.020  1.090
 6IB  C35  H32  single    0.970  0.020  1.090
 6IB  C35  H33  single    0.970  0.020  1.090
 6IB  C36  H34  single    0.970  0.020  1.090
 6IB  C36  H35  single    0.970  0.020  1.090
 6IB  C36  H36  single    0.970  0.020  1.090
 6IB  C37  H37  single    0.970  0.020  1.090
 6IB  C37  H38  single    0.970  0.020  1.090
 6IB  C37  H39  single    0.970  0.020  1.090
 6IB  C38  H40  single    0.970  0.020  1.090
 6IB  C38  H41  single    0.970  0.020  1.090
 6IB  C38  H42  single    0.970  0.020  1.090
 6IB  N4   H43  single    0.890  0.020  1.040
 6IB  N5   H45  single    0.890  0.020  1.040
 6IB  N6   H47  single    0.890  0.020  1.040

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
 6IB  H2   C10  H1   106.02  3.000
 6IB  H2   C10  C8   108.59  3.000
 6IB  H1   C10  C8   111.18  3.000
 6IB  H2   C10  C17  109.22  3.000
 6IB  H1   C10  C17  110.90  3.000
 6IB  C8   C10  C17  110.79  3.000
 6IB  H3   C13  C11  119.24  3.000
 6IB  H3   C13  C7   118.73  3.000
 6IB  C11  C13  C7   122.03  3.000
 6IB  H5   C15  H4   106.61  3.000
 6IB  H5   C15  C18  107.90  3.000
 6IB  H4   C15  C18  110.37  3.000
 6IB  H5   C15  C11  110.41  3.000
 6IB  H4   C15  C11  110.23  3.000
 6IB  C18  C15  C11  111.19  3.000
 6IB  C24  C17  C20  118.41  3.000
 6IB  C20  C17  C10  119.12  3.000
 6IB  C24  C17  C10  122.46  3.000
 6IB  H6   C20  C22  119.00  3.000
 6IB  H6   C20  C17  117.99  3.000
 6IB  C22  C20  C17  123.00  3.000
 6IB  C27  C21  C25  121.92  3.000
 6IB  C27  C21  C19  117.54  3.000
 6IB  C25  C21  C19  120.54  3.000
 6IB  C28  C22  C26  121.92  3.000
 6IB  C26  C22  C20  120.73  3.000
 6IB  C28  C22  C20  117.35  3.000
 6IB  O3   C24  C30  123.50  3.000
 6IB  C30  C24  C17  119.60  3.000
 6IB  O3   C24  C17  116.89  3.000
 6IB  H8   C26  H7   106.51  3.000
 6IB  H8   C26  C32  108.50  3.000
 6IB  H7   C26  C32  109.13  3.000
 6IB  H8   C26  C22  109.62  3.000
 6IB  H7   C26  C22  109.86  3.000
 6IB  C32  C26  C22  113.00  3.000
 6IB  H9   C28  C30  118.92  3.000
 6IB  H9   C28  C22  119.81  3.000
 6IB  C30  C28  C22  121.27  3.000
 6IB  C12  C7   C9   120.89  3.000
 6IB  C12  C7   C13  118.36  3.000
 6IB  C9   C7   C13  120.67  3.000
 6IB  C14  C8   C12  118.59  3.000
 6IB  C14  C8   C10  120.61  3.000
 6IB  C12  C8   C10  120.59  3.000
 6IB  C14  C11  C15  121.28  3.000
 6IB  C15  C11  C13  120.35  3.000
 6IB  C14  C11  C13  118.09  3.000
 6IB  O1   C12  C8   119.23  3.000
 6IB  C8   C12  C7   121.16  3.000
 6IB  O1   C12  C7   119.56  3.000
 6IB  H12  C14  C11  119.41  3.000
 6IB  H12  C14  C8   118.83  3.000
 6IB  C11  C14  C8   121.75  3.000
 6IB  C23  C16  C19  118.28  3.000
 6IB  C23  C16  C9   120.82  3.000
 6IB  C19  C16  C9   120.89  3.000
 6IB  H14  C18  H13  106.43  3.000
 6IB  H14  C18  N4   108.00  3.000
 6IB  H13  C18  N4   108.30  3.000
 6IB  H14  C18  C15  108.29  3.000
 6IB  H13  C18  C15  108.86  3.000
 6IB  N4   C18  C15  116.52  3.000
 6IB  H15  C19  C16  118.09  3.000
 6IB  H15  C19  C21  119.06  3.000
 6IB  C16  C19  C21  122.85  3.000
 6IB  O2   C23  C29  123.82  3.000
 6IB  O2   C23  C16  116.23  3.000
 6IB  C29  C23  C16  119.95  3.000
 6IB  H18  C27  C29  118.81  3.000
 6IB  H18  C27  C21  119.87  3.000
 6IB  C29  C27  C21  121.32  3.000
 6IB  H19  C29  C27  118.78  3.000
 6IB  H19  C29  C23  121.17  3.000
 6IB  C27  C29  C23  120.05  3.000
 6IB  H20  C30  C28  118.60  3.000
 6IB  H20  C30  C24  121.06  3.000
 6IB  C28  C30  C24  120.34  3.000
 6IB  H22  C31  H21  106.07  3.000
 6IB  H22  C31  N5   112.57  3.000
 6IB  H21  C31  N5   108.30  3.000
 6IB  H22  C31  C25  108.53  3.000
 6IB  H21  C31  C25  109.18  3.000
 6IB  N5   C31  C25  111.99  3.000
 6IB  H24  C32  H23  105.90  3.000
 6IB  H24  C32  N6   108.78  3.000
 6IB  H23  C32  N6   112.37  3.000
 6IB  H24  C32  C26  109.43  3.000
 6IB  H23  C32  C26  109.34  3.000
 6IB  N6   C32  C26  110.87  3.000
 6IB  H33  C35  H32  108.69  3.000
 6IB  H33  C35  H31  108.58  3.000
 6IB  H32  C35  H31  108.65  3.000
 6IB  H33  C35  O2   112.07  3.000
 6IB  H32  C35  O2   112.21  3.000
 6IB  H31  C35  O2   106.52  3.000
 6IB  H39  C37  H38  107.22  3.000
 6IB  H39  C37  H37  107.80  3.000
 6IB  H38  C37  H37  107.46  3.000
 6IB  H39  C37  N5   114.30  3.000
 6IB  H38  C37  N5   109.86  3.000
 6IB  H37  C37  N5   109.95  3.000
 6IB  H43  N4   C34  109.24  3.000
 6IB  H43  N4   C18  109.40  3.000
 6IB  C34  N4   C18  114.50  3.000
 6IB  H45  N5   C37  109.04  3.000
 6IB  H45  N5   C31  108.87  3.000
 6IB  C37  N5   C31  112.61  3.000
 6IB  H47  N6   C38  108.57  3.000
 6IB  H47  N6   C32  108.56  3.000
 6IB  C38  N6   C32  112.66  3.000
 6IB  C33  O1   C12  114.47  3.000
 6IB  C35  O2   C23  118.89  3.000
 6IB  C36  O3   C24  118.85  3.000
 6IB  H11  C9   H10  105.98  3.000
 6IB  H11  C9   C16  110.15  3.000
 6IB  H10  C9   C16  108.51  3.000
 6IB  H11  C9   C7   108.53  3.000
 6IB  H10  C9   C7   110.79  3.000
 6IB  C16  C9   C7   112.67  3.000
 6IB  H17  C25  H16  106.27  3.000
 6IB  H17  C25  C31  107.97  3.000
 6IB  H16  C25  C31  109.02  3.000
 6IB  H17  C25  C21  109.74  3.000
 6IB  H16  C25  C21  109.91  3.000
 6IB  C31  C25  C21  113.64  3.000
 6IB  H27  C33  H26  108.29  3.000
 6IB  H27  C33  H25  108.60  3.000
 6IB  H26  C33  H25  108.67  3.000
 6IB  H27  C33  O1   112.02  3.000
 6IB  H26  C33  O1   111.87  3.000
 6IB  H25  C33  O1   107.29  3.000
 6IB  H30  C34  H29  107.33  3.000
 6IB  H30  C34  H28  107.45  3.000
 6IB  H29  C34  H28  107.46  3.000
 6IB  H30  C34  N4   109.68  3.000
 6IB  H29  C34  N4   115.24  3.000
 6IB  H28  C34  N4   109.39  3.000
 6IB  H36  C36  H35  108.66  3.000
 6IB  H36  C36  H34  108.64  3.000
 6IB  H35  C36  H34  108.64  3.000
 6IB  H36  C36  O3   112.10  3.000
 6IB  H35  C36  O3   112.15  3.000
 6IB  H34  C36  O3   106.53  3.000
 6IB  H42  C38  H41  107.39  3.000
 6IB  H42  C38  H40  107.41  3.000
 6IB  H41  C38  H40  107.86  3.000
 6IB  H42  C38  N6   110.03  3.000
 6IB  H41  C38  N6   113.95  3.000
 6IB  H40  C38  N6   109.96  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
 6IB  CONST_01  C8   C12  C7   C13     0.00   0.0  0
 6IB  CONST_02  C8   C14  C11  C13     0.00   0.0  0
 6IB  CONST_03  C28  C30  C24  C17     0.00   0.0  0
 6IB  CONST_04  C28  C22  C20  C17     0.00   0.0  0
 6IB  CONST_05  C30  C24  C17  C20     0.00   0.0  0
 6IB  CONST_06  C30  C28  C22  C20     0.00   0.0  0
 6IB  CONST_07  C23  C16  C19  C21     0.00   0.0  0
 6IB  CONST_08  C23  C29  C27  C21     0.00   0.0  0
 6IB  CONST_09  C24  C17  C20  C22     0.00   0.0  0
 6IB  CONST_10  C24  C30  C28  C22     0.00   0.0  0
 6IB  CONST_11  C14  C8   C12  C7      0.00   0.0  0
 6IB  CONST_12  C14  C11  C13  C7      0.00   0.0  0
 6IB  CONST_13  C12  C7   C13  C11     0.00   0.0  0
 6IB  CONST_14  C12  C8   C14  C11     0.00   0.0  0
 6IB  CONST_15  C27  C21  C19  C16     0.00   0.0  0
 6IB  CONST_16  C27  C29  C23  C16     0.00   0.0  0
 6IB  CONST_17  C29  C27  C21  C19     0.00   0.0  0
 6IB  CONST_18  C29  C23  C16  C19     0.00   0.0  0
 6IB  CONST_19  C7   C12  C8   C10   180.00   0.0  0
 6IB  CONST_20  C11  C14  C8   C10   180.00   0.0  0
 6IB  CONST_21  C30  C24  C17  C10   180.00   0.0  0
 6IB  CONST_22  C22  C20  C17  C10   180.00   0.0  0
 6IB  CONST_23  O1   C12  C7   C13   180.00   0.0  0
 6IB  CONST_24  C7   C13  C11  C15   180.00   0.0  0
 6IB  CONST_25  C8   C14  C11  C15   180.00   0.0  0
 6IB  CONST_26  C26  C22  C20  C17   180.00   0.0  0
 6IB  CONST_27  O3   C24  C17  C20   180.00   0.0  0
 6IB  CONST_28  C9   C16  C19  C21   180.00   0.0  0
 6IB  CONST_29  C30  C28  C22  C26   180.00   0.0  0
 6IB  CONST_30  O3   C24  C30  C28   180.00   0.0  0
 6IB  CONST_31  C9   C7   C12  C8    180.00   0.0  0
 6IB  CONST_32  C29  C23  C16  C9    180.00   0.0  0
 6IB  CONST_33  C11  C13  C7   C9    180.00   0.0  0
 6IB  CONST_34  O1   C12  C8   C14   180.00   0.0  0
 6IB  CONST_35  C25  C21  C19  C16   180.00   0.0  0
 6IB  CONST_36  O2   C23  C16  C19   180.00   0.0  0
 6IB  CONST_37  C29  C27  C21  C25   180.00   0.0  0
 6IB  CONST_38  O2   C23  C29  C27   180.00   0.0  0
 6IB  CONST_39  H12  C14  C11  C13   180.00   0.0  0
 6IB  CONST_40  H20  C30  C24  C17   180.00   0.0  0
 6IB  CONST_41  H9   C28  C22  C20   180.00   0.0  0
 6IB  CONST_42  H19  C29  C27  C21   180.00   0.0  0
 6IB  CONST_43  H20  C30  C28  C22   180.00   0.0  0
 6IB  CONST_44  H6   C20  C17  C24   180.00   0.0  0
 6IB  CONST_45  H9   C28  C30  C24   180.00   0.0  0
 6IB  CONST_46  H6   C20  C22  C28   180.00   0.0  0
 6IB  CONST_47  H3   C13  C7   C12   180.00   0.0  0
 6IB  CONST_48  H12  C14  C8   C12   180.00   0.0  0
 6IB  CONST_49  H3   C13  C11  C14   180.00   0.0  0
 6IB  CONST_50  H19  C29  C23  C16   180.00   0.0  0
 6IB  CONST_51  H18  C27  C21  C19   180.00   0.0  0
 6IB  CONST_52  H15  C19  C16  C23   180.00   0.0  0
 6IB  CONST_53  H18  C27  C29  C23   180.00   0.0  0
 6IB  CONST_54  H15  C19  C21  C27   180.00   0.0  0
 6IB  Var_01    C16  C9   C7   C13  -111.20  30.0  2
 6IB  Var_02    C12  C8   C10  C17   -67.57  30.0  3
 6IB  Var_03    C14  C8   C10  C17   107.19  30.0  3
 6IB  Var_04    C8   C10  C17  C20   -56.93  30.0  3
 6IB  Var_05    C8   C10  C17  C24   121.95  30.0  3
 6IB  Var_06    C19  C16  C9   C7   -113.06  30.0  2
 6IB  Var_07    C23  C16  C9   C7     66.11  30.0  2
 6IB  Var_08    C16  C9   C7   C12    65.30  30.0  2
 6IB  Var_09    C18  C15  C11  C13    74.10  30.0  2
 6IB  Var_10    C36  O3   C24  C17  -179.04  30.0  1
 6IB  Var_11    C32  C26  C22  C20    65.89  30.0  2
 6IB  Var_12    C32  C26  C22  C28  -113.68  30.0  2
 6IB  Var_13    C33  O1   C12  C7     91.96  30.0  2
 6IB  Var_14    C33  O1   C12  C8    -90.54  30.0  2
 6IB  Var_15    C18  C15  C11  C14   -99.73  30.0  2
 6IB  Var_16    C35  O2   C23  C16  -178.59  30.0  2
 6IB  Var_17    C31  C25  C21  C19   -81.56  30.0  3
 6IB  Var_18    C31  C25  C21  C27    97.83  30.0  3
 6IB  Var_19    C35  O2   C23  C29     1.43  30.0  2
 6IB  Var_20    C36  O3   C24  C30     1.35  30.0  1
 6IB  Var_21    H10  C9   C7   C13   127.02  30.0  2
 6IB  Var_22    H11  C9   C7   C13    11.05  30.0  2
 6IB  Var_23    H4   C15  C11  C13  -163.16  30.0  2
 6IB  Var_24    H5   C15  C11  C13   -45.64  30.0  2
 6IB  Var_25    H1   C10  C17  C20   179.11  30.0  3
 6IB  Var_26    H2   C10  C17  C20    62.64  30.0  3
 6IB  Var_27    H7   C26  C22  C20  -171.99  30.0  2
 6IB  Var_28    H8   C26  C22  C20   -55.27  30.0  2
 6IB  Var_29    H1   C10  C17  C24    -2.01  30.0  3
 6IB  Var_30    H2   C10  C17  C24  -118.49  30.0  3
 6IB  Var_31    H7   C26  C22  C28     8.45  30.0  2
 6IB  Var_32    H8   C26  C22  C28   125.17  30.0  2
 6IB  Var_33    H10  C9   C7   C12   -56.47  30.0  2
 6IB  Var_34    H11  C9   C7   C12  -172.44  30.0  2
 6IB  Var_35    H1   C10  C8   C12    56.23  30.0  2
 6IB  Var_36    H2   C10  C8   C12   172.49  30.0  2
 6IB  Var_37    H1   C10  C8   C14  -129.01  30.0  2
 6IB  Var_38    H2   C10  C8   C14   -12.75  30.0  2
 6IB  Var_39    H4   C15  C11  C14    23.00  30.0  2
 6IB  Var_40    H5   C15  C11  C14   140.53  30.0  2
 6IB  Var_41    H16  C25  C21  C19   155.96  30.0  3
 6IB  Var_42    H17  C25  C21  C19    39.43  30.0  3
 6IB  Var_43    H10  C9   C16  C19     9.99  30.0  2
 6IB  Var_44    H11  C9   C16  C19   125.60  30.0  2
 6IB  Var_45    H10  C9   C16  C23  -170.83  30.0  2
 6IB  Var_46    H11  C9   C16  C23   -55.22  30.0  2
 6IB  Var_47    H16  C25  C21  C27   -24.64  30.0  3
 6IB  Var_48    H17  C25  C21  C27  -141.17  30.0  3
 6IB  Var_49    N5   C31  C25  C21   -63.85  30.0  3
 6IB  Var_50    N6   C32  C26  C22  -177.90  30.0  1
 6IB  Var_51    N4   C18  C15  C11    56.97  30.0  3
 6IB  Var_52    H21  C31  C25  C21    56.08  30.0  3
 6IB  Var_53    H22  C31  C25  C21   171.27  30.0  3
 6IB  Var_54    H23  C32  C26  C22   -53.47  30.0  1
 6IB  Var_55    H24  C32  C26  C22    62.11  30.0  1
 6IB  Var_56    H34  C36  O3   C24   179.82  30.0  3
 6IB  Var_57    H35  C36  O3   C24   -61.45  30.0  3
 6IB  Var_58    H36  C36  O3   C24    61.10  30.0  3
 6IB  Var_59    H13  C18  C15  C11   179.74  30.0  3
 6IB  Var_60    H14  C18  C15  C11   -64.94  30.0  3
 6IB  Var_61    H25  C33  O1   C12  -179.68  30.0  3
 6IB  Var_62    H26  C33  O1   C12   -60.59  30.0  3
 6IB  Var_63    H27  C33  O1   C12    61.22  30.0  3
 6IB  Var_64    H31  C35  O2   C23   179.54  30.0  3
 6IB  Var_65    H32  C35  O2   C23   -61.69  30.0  3
 6IB  Var_66    H33  C35  O2   C23    60.93  30.0  3
 6IB  Var_67    C34  N4   C18  C15    65.08  30.0  3
 6IB  Var_68    C38  N6   C32  C26   175.40  30.0  3
 6IB  Var_69    C37  N5   C31  C25  -179.16  30.0  3
 6IB  Var_70    H43  N4   C18  C15   -57.91  30.0  3
 6IB  Var_71    H47  N6   C32  C26    55.12  30.0  3
 6IB  Var_72    H28  C34  N4   C18  -179.41  30.0  3
 6IB  Var_73    H29  C34  N4   C18   -58.24  30.0  3
 6IB  Var_74    H30  C34  N4   C18    62.97  30.0  3
 6IB  Var_75    H45  N5   C31  C25   -58.11  30.0  3
 6IB  Var_76    H37  C37  N5   C31   176.34  30.0  3
 6IB  Var_77    H38  C37  N5   C31   -65.59  30.0  3
 6IB  Var_78    H39  C37  N5   C31    54.97  30.0  3
 6IB  Var_79    H40  C38  N6   C32  -176.68  30.0  3
 6IB  Var_80    H41  C38  N6   C32   -55.45  30.0  3
 6IB  Var_81    H42  C38  N6   C32    65.21  30.0  3
 6IB  Var_82    H13  C18  N4   C34   -57.98  30.0  2
 6IB  Var_83    H14  C18  N4   C34  -172.85  30.0  2
 6IB  Var_84    H21  C31  N5   C37    60.40  30.0  1
 6IB  Var_85    H22  C31  N5   C37   -56.54  30.0  1
 6IB  Var_86    H23  C32  N6   C38    52.70  30.0  1
 6IB  Var_87    H24  C32  N6   C38   -64.23  30.0  1
 6IB  Var_88    H4   C15  C18  N4    -65.68  30.0  1
 6IB  Var_89    H5   C15  C18  N4    178.19  30.0  1
 6IB  Var_90    H16  C25  C31  N5     59.12  30.0  1
 6IB  Var_91    H17  C25  C31  N5    174.17  30.0  1
 6IB  Var_92    H7   C26  C32  N6     59.56  30.0  3
 6IB  Var_93    H8   C26  C32  N6    -56.11  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
 6IB  plan-1  C10  0.020
 6IB  plan-1  C17  0.020
 6IB  plan-1  C20  0.020
 6IB  plan-1  C22  0.020
 6IB  plan-1  C24  0.020
 6IB  plan-1  C26  0.020
 6IB  plan-1  C28  0.020
 6IB  plan-1  C30  0.020
 6IB  plan-1  O3   0.020
 6IB  plan-1  H6   0.020
 6IB  plan-1  H9   0.020
 6IB  plan-1  H20  0.020
 6IB  plan-2  C10  0.020
 6IB  plan-2  C13  0.020
 6IB  plan-2  C15  0.020
 6IB  plan-2  C7   0.020
 6IB  plan-2  C8   0.020
 6IB  plan-2  C11  0.020
 6IB  plan-2  C12  0.020
 6IB  plan-2  C14  0.020
 6IB  plan-2  O1   0.020
 6IB  plan-2  H3   0.020
 6IB  plan-2  H12  0.020
 6IB  plan-2  C9   0.020
 6IB  plan-3  C21  0.020
 6IB  plan-3  C16  0.020
 6IB  plan-3  C19  0.020
 6IB  plan-3  C23  0.020
 6IB  plan-3  C27  0.020
 6IB  plan-3  C29  0.020
 6IB  plan-3  O2   0.020
 6IB  plan-3  H15  0.020
 6IB  plan-3  H18  0.020
 6IB  plan-3  H19  0.020
 6IB  plan-3  C9   0.020
 6IB  plan-3  C25  0.020

