# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 23:05:11 2022
#   Inital geometry file: a 200 line input string
#   Ligand name: (2~{E},4~{E})-5-(1,3-benzodioxol-5-yl)-~{N}-[6-(triphenyl-$l^{5}-phosphanyl)hexyl]penta-2,4-dienamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(NCCCCCC[PH](c1ccccc1)(c2ccccc2)c3ccccc3)/C=C/C=C/c4ccc5OCOc5c4
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 QRH  QRH  (2~{E},4~{E})-5-(1,3-benzodioxol-5-yl)-~{N}-[6-(triphenyl-$l^{5}-phosphanyl)hexyl]penta-2,4-dienamide  ligand  79  41  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_QRH
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
 QRH  C02  C  C     0   0.519  -117.5513  37.6615   2.8703
 QRH  C03  C  C1    0  -0.412  -118.3264  37.2257   1.6875
 QRH  O01  O  O     0  -0.497  -116.3339  37.5164   2.9432
 QRH  C04  C  C1    0  -0.181  -117.7124  36.7948   0.5767
 QRH  C05  C  C1    0  -0.273  -118.3651  36.4168  -0.6640
 QRH  C06  C  C1    0  -0.282  -119.5756  36.8573  -1.0463
 QRH  C07  C  CR6   0   0.143  -120.2858  36.5364  -2.2758
 QRH  C08  C  CR16  0  -0.426  -119.7888  35.6103  -3.2192
 QRH  C09  C  CR56  0   0.339  -120.5355  35.3965  -4.3438
 QRH  C11  C  CH2   0   0.071  -121.3745  34.6573  -6.2713
 QRH  C13  C  CR56  0   0.299  -121.7416  36.0486  -4.5723
 QRH  C14  C  CR16  0  -0.329  -122.2522  36.9500  -3.6729
 QRH  C15  C  CR16  0  -0.325  -121.4985  37.1809  -2.5186
 QRH  C17  C  CH2   0  -0.301  -119.6590  38.5694   3.8990
 QRH  C18  C  CH2   0  -0.440  -120.0179  39.7883   3.0560
 QRH  C19  C  CH2   0  -0.447  -121.5004  40.1265   3.1625
 QRH  C20  C  CH2   0  -0.427  -121.9684  41.1709   2.1534
 QRH  C21  C  CH2   0  -0.461  -121.1992  42.4902   2.1811
 QRH  C22  C  CH2   0  -0.678  -121.2726  43.1676   3.5477
 QRH  C24  C  CR6   0  -0.159  -118.8272  44.7595   3.0589
 QRH  C25  C  CR16  0  -0.265  -117.7911  44.8820   3.9811
 QRH  C26  C  CR16  0  -0.228  -116.4751  44.7921   3.5511
 QRH  C27  C  CR16  0  -0.242  -116.1926  44.5841   2.2088
 QRH  C28  C  CR16  0  -0.231  -117.2259  44.4691   1.2872
 QRH  C29  C  CR16  0  -0.277  -118.5427  44.5580   1.7067
 QRH  C30  C  CR6   0  -0.160  -120.6445  45.4677   5.2646
 QRH  C31  C  CR16  0  -0.280  -120.3585  44.6337   6.3466
 QRH  C32  C  CR16  0  -0.230  -120.4056  45.1397   7.6358
 QRH  C33  C  CR16  0  -0.240  -120.7381  46.4709   7.8499
 QRH  C34  C  CR16  0  -0.231  -121.0274  47.2990   6.7744
 QRH  C35  C  CR16  0  -0.250  -120.9823  46.8021   5.4808
 QRH  C36  C  CR6   0  -0.204  -121.4363  45.9211   2.4784
 QRH  C37  C  CR16  0  -0.244  -120.7805  47.0103   1.9048
 QRH  C38  C  CR16  0  -0.235  -121.4836  47.8831   1.0896
 QRH  C39  C  CR16  0  -0.238  -122.8339  47.6717   0.8452
 QRH  C40  C  CR16  0  -0.233  -123.4877  46.5896   1.4196
 QRH  C41  C  CR16  0  -0.251  -122.7941  45.7138   2.2398
 QRH  N16  N  NH1   0  -0.635  -118.2499  38.2284   3.8770
 QRH  O10  O  O     0  -0.482  -120.2659  34.5783  -5.3868
 QRH  O12  O  O     0  -0.477  -122.2515  35.6526  -5.7568
 QRH  P23  P  P     0   0.946  -120.5451  44.8274   3.5874
 QRH  H1   H  H     0   0.269  -119.4081  37.2608   1.7235
 QRH  H2   H  H     0   0.261  -116.6304  36.7130   0.5857
 QRH  H3   H  H     0   0.258  -117.7873  35.7734  -1.3185
 QRH  H4   H  H     0   0.255  -120.0955  37.5564  -0.3973
 QRH  H5   H  HCR6  0   0.270  -118.8548  35.0855  -3.0684
 QRH  H6   H  HCH2  0   0.238  -121.8909  33.6939  -6.3082
 QRH  H7   H  HCH2  0   0.243  -121.0342  34.9457  -7.2677
 QRH  H8   H  HCR6  0   0.275  -123.1896  37.4612  -3.8440
 QRH  H9   H  HCR6  0   0.260  -121.8723  37.8874  -1.7881
 QRH  H10  H  HCH2  0   0.263  -119.9187  38.7553   4.9417
 QRH  H11  H  HCH2  0   0.243  -120.2593  37.7102   3.5918
 QRH  H12  H  HCH2  0   0.229  -119.7583  39.6010   2.0090
 QRH  H13  H  HCH2  0   0.231  -119.4037  40.6339   3.3793
 QRH  H14  H  HCH2  0   0.226  -121.7287  40.4523   4.1822
 QRH  H15  H  HCH2  0   0.236  -122.0883  39.2173   3.0048
 QRH  H16  H  HCH2  0   0.235  -123.0311  41.3739   2.3123
 QRH  H17  H  HCH2  0   0.237  -121.8821  40.7574   1.1449
 QRH  H18  H  HCH2  0   0.259  -120.1544  42.3164   1.9163
 QRH  H19  H  HCH2  0   0.260  -121.6090  43.1449   1.4082
 QRH  H20  H  HCH2  0   0.312  -122.3030  43.2608   3.9019
 QRH  H21  H  HCH2  0   0.320  -120.7347  42.5851   4.2995
 QRH  H22  H  HCR6  0   0.280  -117.9953  45.0532   5.0297
 QRH  H23  H  HCR6  0   0.274  -115.6714  44.8896   4.2683
 QRH  H24  H  HCR6  0   0.275  -115.1647  44.5167   1.8778
 QRH  H25  H  HCR6  0   0.275  -117.0079  44.3144   0.2392
 QRH  H26  H  HCR6  0   0.290  -119.3383  44.4820   0.9763
 QRH  H27  H  HCR6  0   0.287  -120.0929  43.5949   6.1978
 QRH  H28  H  HCR6  0   0.276  -120.1818  44.4918   8.4724
 QRH  H29  H  HCR6  0   0.276  -120.7741  46.8623   8.8580
 QRH  H30  H  HCR6  0   0.275  -121.2909  48.3349   6.9396
 QRH  H31  H  HCR6  0   0.281  -121.2164  47.4580   4.6527
 QRH  H32  H  HCR6  0   0.290  -119.7285  47.1842   2.0914
 QRH  H33  H  HCR6  0   0.275  -120.9744  48.7275   0.6453
 QRH  H34  H  HCR6  0   0.276  -123.3789  48.3526   0.2048
 QRH  H35  H  HCR6  0   0.276  -124.5393  46.4244   1.2291
 QRH  H36  H  HCR6  0   0.285  -123.3194  44.8770   2.6816
 QRH  H37  H  HNH1  0   0.388  -117.6915  38.5614   4.6486
 QRH  H38  H  H     0  -1.000     1.2518  -0.8864  -0.8386

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
 QRH  O12  C11  single    1.423  0.020  1.423
 QRH  O12  C13  single    1.349  0.020  1.349
 QRH  C11  O10  single    1.420  0.020  1.420
 QRH  C14  C13  aromatic  1.372  0.020  1.372
 QRH  C14  C15  aromatic  1.398  0.020  1.398
 QRH  C13  C09  aromatic  1.390  0.020  1.390
 QRH  C15  C07  aromatic  1.395  0.020  1.395
 QRH  O10  C09  single    1.353  0.020  1.353
 QRH  C09  C08  aromatic  1.367  0.020  1.367
 QRH  C07  C08  aromatic  1.412  0.020  1.412
 QRH  C07  C06  single    1.456  0.020  1.456
 QRH  C06  C05  double    1.344  0.020  1.344
 QRH  C05  C04  single    1.452  0.020  1.452
 QRH  C20  C21  single    1.527  0.020  1.527
 QRH  C20  C19  single    1.526  0.020  1.526
 QRH  C21  C22  single    1.527  0.020  1.527
 QRH  C19  C18  single    1.524  0.020  1.524
 QRH  C28  C29  aromatic  1.385  0.020  1.385
 QRH  C28  C27  aromatic  1.389  0.020  1.389
 QRH  C04  C03  double    1.340  0.020  1.340
 QRH  C29  C24  aromatic  1.396  0.020  1.396
 QRH  C27  C26  aromatic  1.387  0.020  1.387
 QRH  C18  C17  single    1.525  0.020  1.525
 QRH  C22  P23  single    1.813  0.020  1.813
 QRH  C03  C02  single    1.480  0.020  1.480
 QRH  C38  C37  aromatic  1.386  0.020  1.386
 QRH  C38  C39  aromatic  1.388  0.020  1.388
 QRH  C37  C36  aromatic  1.395  0.020  1.395
 QRH  C24  P23  single    1.799  0.020  1.799
 QRH  C24  C25  aromatic  1.392  0.020  1.392
 QRH  C39  C40  aromatic  1.389  0.020  1.389
 QRH  C36  P23  single    1.795  0.020  1.795
 QRH  C36  C41  aromatic  1.394  0.020  1.394
 QRH  C26  C25  aromatic  1.387  0.020  1.387
 QRH  C02  O01  double    1.228  0.020  1.228
 QRH  C02  N16  single    1.350  0.020  1.350
 QRH  P23  C30  single    1.798  0.020  1.798
 QRH  C40  C41  aromatic  1.386  0.020  1.386
 QRH  C17  N16  single    1.450  0.020  1.450
 QRH  C30  C31  aromatic  1.396  0.020  1.396
 QRH  C30  C35  aromatic  1.393  0.020  1.393
 QRH  C31  C32  aromatic  1.386  0.020  1.386
 QRH  C35  C34  aromatic  1.387  0.020  1.387
 QRH  C32  C33  aromatic  1.389  0.020  1.389
 QRH  C34  C33  aromatic  1.388  0.020  1.388
 QRH  C03  H1   single    0.930  0.020  1.086
 QRH  C04  H2   single    0.930  0.020  1.086
 QRH  C05  H3   single    0.930  0.020  1.086
 QRH  C06  H4   single    0.930  0.020  1.086
 QRH  C08  H5   single    0.929  0.020  1.085
 QRH  C11  H6   single    0.939  0.020  1.096
 QRH  C11  H7   single    0.939  0.020  1.096
 QRH  C14  H8   single    0.929  0.020  1.085
 QRH  C15  H9   single    0.929  0.020  1.085
 QRH  C17  H10  single    0.939  0.020  1.096
 QRH  C17  H11  single    0.939  0.020  1.096
 QRH  C18  H12  single    0.939  0.020  1.096
 QRH  C18  H13  single    0.939  0.020  1.096
 QRH  C19  H14  single    0.939  0.020  1.096
 QRH  C19  H15  single    0.939  0.020  1.096
 QRH  C20  H16  single    0.939  0.020  1.096
 QRH  C20  H17  single    0.939  0.020  1.096
 QRH  C21  H18  single    0.939  0.020  1.096
 QRH  C21  H19  single    0.939  0.020  1.096
 QRH  C22  H20  single    0.939  0.020  1.096
 QRH  C22  H21  single    0.939  0.020  1.096
 QRH  C25  H22  single    0.929  0.020  1.085
 QRH  C26  H23  single    0.929  0.020  1.085
 QRH  C27  H24  single    0.929  0.020  1.085
 QRH  C28  H25  single    0.929  0.020  1.085
 QRH  C29  H26  single    0.929  0.020  1.085
 QRH  C31  H27  single    0.929  0.020  1.085
 QRH  C32  H28  single    0.929  0.020  1.085
 QRH  C33  H29  single    0.929  0.020  1.085
 QRH  C34  H30  single    0.929  0.020  1.085
 QRH  C35  H31  single    0.929  0.020  1.085
 QRH  C37  H32  single    0.929  0.020  1.085
 QRH  C38  H33  single    0.929  0.020  1.085
 QRH  C39  H34  single    0.929  0.020  1.085
 QRH  C40  H35  single    0.929  0.020  1.085
 QRH  C41  H36  single    0.929  0.020  1.085
 QRH  N16  H37  single    0.868  0.020  1.013
 QRH  P23  H38  single    1.214  0.020  1.417

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
 QRH  N16  C02  O01  121.21  3.000
 QRH  N16  C02  C03  116.65  3.000
 QRH  O01  C02  C03  122.13  3.000
 QRH  H1   C03  C04  119.70  3.000
 QRH  H1   C03  C02  119.15  3.000
 QRH  C04  C03  C02  121.14  3.000
 QRH  H2   C04  C05  115.82  3.000
 QRH  H2   C04  C03  118.30  3.000
 QRH  C05  C04  C03  125.87  3.000
 QRH  H3   C05  C06  120.18  3.000
 QRH  H3   C05  C04  115.51  3.000
 QRH  C06  C05  C04  124.25  3.000
 QRH  H4   C06  C07  114.39  3.000
 QRH  H4   C06  C05  118.17  3.000
 QRH  C07  C06  C05  127.41  3.000
 QRH  C15  C07  C08  119.52  3.000
 QRH  C08  C07  C06  122.49  3.000
 QRH  C15  C07  C06  117.99  3.000
 QRH  H5   C08  C09  120.69  3.000
 QRH  H5   C08  C07  121.92  3.000
 QRH  C09  C08  C07  117.39  3.000
 QRH  O10  C09  C13  109.27  3.000
 QRH  O10  C09  C08  128.33  3.000
 QRH  C13  C09  C08  122.40  3.000
 QRH  H7   C11  H6   110.43  3.000
 QRH  H7   C11  O12  109.72  3.000
 QRH  H6   C11  O12  109.72  3.000
 QRH  H7   C11  O10  109.86  3.000
 QRH  H6   C11  O10  109.91  3.000
 QRH  O12  C11  O10  107.14  3.000
 QRH  O12  C13  C14  128.89  3.000
 QRH  C14  C13  C09  121.56  3.000
 QRH  O12  C13  C09  109.54  3.000
 QRH  H8   C14  C15  121.33  3.000
 QRH  H8   C14  C13  121.97  3.000
 QRH  C15  C14  C13  116.70  3.000
 QRH  H9   C15  C14  118.61  3.000
 QRH  H9   C15  C07  118.96  3.000
 QRH  C14  C15  C07  122.43  3.000
 QRH  H11  C17  H10  105.79  3.000
 QRH  H11  C17  N16  110.17  3.000
 QRH  H10  C17  N16  106.62  3.000
 QRH  H11  C17  C18  110.12  3.000
 QRH  H10  C17  C18  109.65  3.000
 QRH  N16  C17  C18  114.10  3.000
 QRH  H13  C18  H12  106.36  3.000
 QRH  H13  C18  C19  110.73  3.000
 QRH  H12  C18  C19  109.59  3.000
 QRH  H13  C18  C17  108.81  3.000
 QRH  H12  C18  C17  109.64  3.000
 QRH  C19  C18  C17  111.57  3.000
 QRH  H15  C19  H14  105.63  3.000
 QRH  H15  C19  C20  107.98  3.000
 QRH  H14  C19  C20  110.39  3.000
 QRH  H15  C19  C18  109.16  3.000
 QRH  H14  C19  C18  109.51  3.000
 QRH  C20  C19  C18  113.83  3.000
 QRH  H17  C20  H16  106.32  3.000
 QRH  H17  C20  C21  107.68  3.000
 QRH  H16  C20  C21  109.05  3.000
 QRH  H17  C20  C19  109.08  3.000
 QRH  H16  C20  C19  109.21  3.000
 QRH  C21  C20  C19  115.14  3.000
 QRH  H19  C21  H18  106.42  3.000
 QRH  H19  C21  C22  110.44  3.000
 QRH  H18  C21  C22  109.49  3.000
 QRH  H19  C21  C20  108.41  3.000
 QRH  H18  C21  C20  109.87  3.000
 QRH  C22  C21  C20  112.04  3.000
 QRH  H21  C22  H20  106.65  3.000
 QRH  H21  C22  P23  105.99  3.000
 QRH  H20  C22  P23  107.04  3.000
 QRH  H21  C22  C21  110.84  3.000
 QRH  H20  C22  C21  111.90  3.000
 QRH  P23  C22  C21  113.99  3.000
 QRH  P23  C24  C29  118.99  3.000
 QRH  P23  C24  C25  120.85  3.000
 QRH  C29  C24  C25  120.15  3.000
 QRH  H22  C25  C26  119.31  3.000
 QRH  H22  C25  C24  121.02  3.000
 QRH  C26  C25  C24  119.66  3.000
 QRH  H23  C26  C27  120.25  3.000
 QRH  H23  C26  C25  119.57  3.000
 QRH  C27  C26  C25  120.18  3.000
 QRH  H24  C27  C28  119.89  3.000
 QRH  H24  C27  C26  119.92  3.000
 QRH  C28  C27  C26  120.18  3.000
 QRH  H25  C28  C29  119.63  3.000
 QRH  H25  C28  C27  120.31  3.000
 QRH  C29  C28  C27  120.06  3.000
 QRH  H26  C29  C28  119.33  3.000
 QRH  H26  C29  C24  120.91  3.000
 QRH  C28  C29  C24  119.76  3.000
 QRH  P23  C30  C35  119.94  3.000
 QRH  C35  C30  C31  120.11  3.000
 QRH  P23  C30  C31  119.93  3.000
 QRH  H27  C31  C32  119.12  3.000
 QRH  H27  C31  C30  121.14  3.000
 QRH  C32  C31  C30  119.74  3.000
 QRH  H28  C32  C33  120.29  3.000
 QRH  H28  C32  C31  119.60  3.000
 QRH  C33  C32  C31  120.11  3.000
 QRH  H29  C33  C34  119.94  3.000
 QRH  H29  C33  C32  119.90  3.000
 QRH  C34  C33  C32  120.16  3.000
 QRH  H30  C34  C35  119.59  3.000
 QRH  H30  C34  C33  120.26  3.000
 QRH  C35  C34  C33  120.16  3.000
 QRH  H31  C35  C34  119.32  3.000
 QRH  H31  C35  C30  120.95  3.000
 QRH  C34  C35  C30  119.73  3.000
 QRH  P23  C36  C41  119.92  3.000
 QRH  C41  C36  C37  120.24  3.000
 QRH  P23  C36  C37  119.77  3.000
 QRH  H32  C37  C38  119.55  3.000
 QRH  H32  C37  C36  120.77  3.000
 QRH  C38  C37  C36  119.68  3.000
 QRH  H33  C38  C39  120.29  3.000
 QRH  H33  C38  C37  119.64  3.000
 QRH  C39  C38  C37  120.07  3.000
 QRH  H34  C39  C40  119.87  3.000
 QRH  H34  C39  C38  119.89  3.000
 QRH  C40  C39  C38  120.24  3.000
 QRH  H35  C40  C41  119.63  3.000
 QRH  H35  C40  C39  120.27  3.000
 QRH  C41  C40  C39  120.11  3.000
 QRH  H36  C41  C40  119.17  3.000
 QRH  H36  C41  C36  121.18  3.000
 QRH  C40  C41  C36  119.65  3.000
 QRH  H37  N16  C17  116.65  3.000
 QRH  H37  N16  C02  114.99  3.000
 QRH  C17  N16  C02  127.80  3.000
 QRH  C11  O10  C09  106.91  3.000
 QRH  C13  O12  C11  106.85  3.000
 QRH  H38  P23  C36  131.12  3.000
 QRH  H38  P23  C30  102.04  3.000
 QRH  C36  P23  C30  109.39  3.000
 QRH  H38  P23  C24   23.52  3.000
 QRH  C30  P23  C24  109.90  3.000
 QRH  C36  P23  C24  108.41  3.000
 QRH  H38  P23  C22   93.05  3.000
 QRH  C30  P23  C22  108.93  3.000
 QRH  C36  P23  C22  110.19  3.000
 QRH  C24  P23  C22  110.02  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
 QRH  CONST_01  C13  C14  C15  C07     0.00   0.0  0
 QRH  CONST_02  C13  C09  C08  C07     0.00   0.0  0
 QRH  CONST_03  C14  C13  C09  C08     0.00   0.0  0
 QRH  CONST_04  C14  C15  C07  C08     0.00   0.0  0
 QRH  CONST_05  C15  C14  C13  C09     0.00   0.0  0
 QRH  CONST_06  C15  C07  C08  C09     0.00   0.0  0
 QRH  CONST_07  C27  C28  C29  C24     0.00   0.0  0
 QRH  CONST_08  C27  C26  C25  C24     0.00   0.0  0
 QRH  CONST_09  C28  C29  C24  C25     0.00   0.0  0
 QRH  CONST_10  C28  C27  C26  C25     0.00   0.0  0
 QRH  CONST_11  C29  C28  C27  C26     0.00   0.0  0
 QRH  CONST_12  C29  C24  C25  C26     0.00   0.0  0
 QRH  CONST_13  C33  C32  C31  C30     0.00   0.0  0
 QRH  CONST_14  C33  C34  C35  C30     0.00   0.0  0
 QRH  CONST_15  C34  C35  C30  C31     0.00   0.0  0
 QRH  CONST_16  C34  C33  C32  C31     0.00   0.0  0
 QRH  CONST_17  C35  C30  C31  C32     0.00   0.0  0
 QRH  CONST_18  C35  C34  C33  C32     0.00   0.0  0
 QRH  CONST_19  C39  C38  C37  C36     0.00   0.0  0
 QRH  CONST_20  C39  C40  C41  C36     0.00   0.0  0
 QRH  CONST_21  C40  C39  C38  C37     0.00   0.0  0
 QRH  CONST_22  C40  C41  C36  C37     0.00   0.0  0
 QRH  CONST_23  C41  C36  C37  C38     0.00   0.0  0
 QRH  CONST_24  C41  C40  C39  C38     0.00   0.0  0
 QRH  CONST_25  C14  C15  C07  C06   180.00   0.0  0
 QRH  CONST_26  C09  C08  C07  C06   180.00   0.0  0
 QRH  CONST_27  P23  C24  C25  C26   180.00   0.0  0
 QRH  CONST_28  P23  C24  C29  C28   180.00   0.0  0
 QRH  CONST_29  P23  C30  C31  C32   180.00   0.0  0
 QRH  CONST_30  P23  C30  C35  C34   180.00   0.0  0
 QRH  CONST_31  P23  C36  C37  C38   180.00   0.0  0
 QRH  CONST_32  P23  C36  C41  C40   180.00   0.0  0
 QRH  CONST_33  H8   C14  C15  C07   180.00   0.0  0
 QRH  CONST_34  H9   C15  C07  C08   180.00   0.0  0
 QRH  CONST_35  H5   C08  C09  C13   180.00   0.0  0
 QRH  CONST_36  H25  C28  C29  C24   180.00   0.0  0
 QRH  CONST_37  H23  C26  C25  C24   180.00   0.0  0
 QRH  CONST_38  H26  C29  C24  C25   180.00   0.0  0
 QRH  CONST_39  H24  C27  C26  C25   180.00   0.0  0
 QRH  CONST_40  H22  C25  C26  C27   180.00   0.0  0
 QRH  CONST_41  H28  C32  C31  C30   180.00   0.0  0
 QRH  CONST_42  H30  C34  C35  C30   180.00   0.0  0
 QRH  CONST_43  H31  C35  C30  C31   180.00   0.0  0
 QRH  CONST_44  H29  C33  C32  C31   180.00   0.0  0
 QRH  CONST_45  H27  C31  C32  C33   180.00   0.0  0
 QRH  CONST_46  H33  C38  C37  C36   180.00   0.0  0
 QRH  CONST_47  H35  C40  C41  C36   180.00   0.0  0
 QRH  CONST_48  H34  C39  C38  C37   180.00   0.0  0
 QRH  CONST_49  H36  C41  C36  C37   180.00   0.0  0
 QRH  CONST_50  H32  C37  C38  C39   180.00   0.0  0
 QRH  CONST_51  C17  N16  C02  C03     0.00   0.0  0
 QRH  CONST_52  C17  N16  C02  O01   180.00   0.0  0
 QRH  CONST_53  H37  N16  C02  C03   180.00   0.0  0
 QRH  Var_01    O12  C11  O10  C09     5.18  30.0  1
 QRH  Var_02    C14  C13  O12  C11  -177.26  30.0  1
 QRH  Var_03    C13  C09  O10  C11    -3.32  30.0  1
 QRH  Var_04    O10  C11  O12  C13    -5.11  30.0  1
 QRH  Var_05    C37  C36  P23  C24   -32.16  30.0  2
 QRH  Var_06    C31  C30  P23  C24   -78.65  30.0  2
 QRH  Var_07    C36  P23  C24  C25   133.75  30.0  2
 QRH  Var_08    C15  C07  C06  C05  -175.53  30.0  3
 QRH  Var_09    C07  C06  C05  C04   179.28   0.0  2
 QRH  Var_10    C24  P23  C22  C21   -57.22  30.0  3
 QRH  Var_11    C05  C04  C03  C02  -176.28   0.0  2
 QRH  Var_12    C18  C17  N16  C02   -73.48  30.0  2
 QRH  Var_13    C06  C05  C04  C03    23.99  30.0  2
 QRH  Var_14    C04  C03  C02  O01    -7.91  30.0  1
 QRH  Var_15    C20  C19  C18  C17  -169.50  30.0  1
 QRH  Var_16    C21  C20  C19  C18   -55.55  30.0  2
 QRH  Var_17    C22  C21  C20  C19   -58.95  30.0  3
 QRH  Var_18    N16  C17  C18  C19  -177.83  30.0  3
 QRH  Var_19    P23  C22  C21  C20  -173.18  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
 QRH  plan-1  C24  0.020
 QRH  plan-1  C25  0.020
 QRH  plan-1  C26  0.020
 QRH  plan-1  C27  0.020
 QRH  plan-1  C28  0.020
 QRH  plan-1  C29  0.020
 QRH  plan-1  P23  0.020
 QRH  plan-1  H22  0.020
 QRH  plan-1  H23  0.020
 QRH  plan-1  H24  0.020
 QRH  plan-1  H25  0.020
 QRH  plan-1  H26  0.020
 QRH  plan-2  C30  0.020
 QRH  plan-2  C31  0.020
 QRH  plan-2  C32  0.020
 QRH  plan-2  C33  0.020
 QRH  plan-2  C34  0.020
 QRH  plan-2  C35  0.020
 QRH  plan-2  P23  0.020
 QRH  plan-2  H27  0.020
 QRH  plan-2  H28  0.020
 QRH  plan-2  H29  0.020
 QRH  plan-2  H30  0.020
 QRH  plan-2  H31  0.020
 QRH  plan-3  C06  0.020
 QRH  plan-3  C07  0.020
 QRH  plan-3  C08  0.020
 QRH  plan-3  C09  0.020
 QRH  plan-3  C13  0.020
 QRH  plan-3  C14  0.020
 QRH  plan-3  C15  0.020
 QRH  plan-3  O10  0.020
 QRH  plan-3  O12  0.020
 QRH  plan-3  H5   0.020
 QRH  plan-3  H8   0.020
 QRH  plan-3  H9   0.020
 QRH  plan-4  C36  0.020
 QRH  plan-4  C37  0.020
 QRH  plan-4  C38  0.020
 QRH  plan-4  C39  0.020
 QRH  plan-4  C40  0.020
 QRH  plan-4  C41  0.020
 QRH  plan-4  P23  0.020
 QRH  plan-4  H32  0.020
 QRH  plan-4  H33  0.020
 QRH  plan-4  H34  0.020
 QRH  plan-4  H35  0.020
 QRH  plan-4  H36  0.020
 QRH  plan-5  C02  0.020
 QRH  plan-5  C03  0.020
 QRH  plan-5  O01  0.020
 QRH  plan-5  C17  0.020
 QRH  plan-5  N16  0.020
 QRH  plan-5  H37  0.020
 QRH  plan-6  C04  0.020
 QRH  plan-6  C05  0.020
 QRH  plan-6  C06  0.020
 QRH  plan-6  C07  0.020
 QRH  plan-6  H3   0.020
 QRH  plan-6  H4   0.020
 QRH  plan-7  C02  0.020
 QRH  plan-7  C03  0.020
 QRH  plan-7  C04  0.020
 QRH  plan-7  C05  0.020
 QRH  plan-7  H1   0.020
 QRH  plan-7  H2   0.020

