# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 13 22:04:53 2020
#   Inital geometry file: a 197 line input string
#   Ligand name: (1R,3R,7E,17beta)-17-{(1R,2E,4R)-4-hydroxy-1-methyl-4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]but-2-en-1-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](/C=C/[C@@H](O)C12CC3CC(CC(C3)C1)C2)[C@H]4CC[C@H]5\C(CCC[C@]45C)=C\C=C/6C[C@@H](O)C(=C)[C@H](O)C/6
#
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
 NYA  NYA  (1R,3R,7E,17beta)-17-{(1R,2E,4R)-4-hydroxy-1-methyl-4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]but-2-en-1-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol  ligand  87  37  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_NYA
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
 NYA  C35   C  CH1   0  -0.241  -7.8435  -0.4468   1.0205
 NYA  C36   C  CH2   0  -0.417  -8.9525  -0.1745   0.0024
 NYA  C38   C  CH2   0  -0.418  -7.7847   0.7029   2.0282
 NYA  C31   C  CH1   0  -0.247  -8.6619   1.1387  -0.7271
 NYA  C32   C  CH2   0  -0.416  -8.6071   2.2859   0.2806
 NYA  C33   C  CH1   0  -0.242  -7.4933   2.0123   1.2918
 NYA  C17   C  CH1   0  -0.181  -0.4609  -1.2263  -0.2797
 NYA  C21   C  CH3   0  -0.659  -2.1606  -2.2826   1.3379
 NYA  C16   C  CH2   0  -0.425  -0.0824   0.0725  -1.0375
 NYA  C13   C  CT    0  -0.063   0.8377  -1.6245   0.4573
 NYA  C15   C  CH2   0  -0.454   1.4573   0.1289  -1.0978
 NYA  C14   C  CH1   0  -0.244   1.8815  -1.2537  -0.6275
 NYA  C8    C  C     0   0.156   3.2831  -1.5289  -0.1825
 NYA  C12   C  CH2   0  -0.417   0.9950  -3.1170   0.7576
 NYA  C18   C  CH3   0  -0.676   1.0376  -0.7873   1.7211
 NYA  C7    C  C1    0  -0.367   4.2244  -0.5772  -0.0777
 NYA  C9    C  CH2   0  -0.505   3.4697  -2.9851   0.1463
 NYA  C6    C  C1    0  -0.330   5.5976  -0.7790   0.3467
 NYA  C23   C  C1    0  -0.273  -3.6753   0.3410  -0.3113
 NYA  C22   C  C1    0  -0.166  -2.8728  -0.7113  -0.4197
 NYA  C24   C  CH1   0   0.040  -4.8359   0.6553  -1.2166
 NYA  C20   C  CH1   0  -0.301  -1.7554  -1.0493   0.5260
 NYA  C29   C  CT    0  -0.131  -6.1832   0.7423  -0.4549
 NYA  C28   C  C2    0  -0.604   9.7210   2.6722   0.0079
 NYA  C30   C  CH2   0  -0.395  -7.3199   1.0229  -1.4509
 NYA  C34   C  CH2   0  -0.418  -6.1496   1.8903   0.5667
 NYA  C37   C  CH2   0  -0.419  -6.4952  -0.5577   0.3024
 NYA  C5    C  C     0   0.117   6.5388   0.1627   0.5131
 NYA  C10   C  CH2   0  -0.512   7.9298  -0.2054   0.9401
 NYA  C4    C  CH2   0  -0.528   6.3462   1.6348   0.2923
 NYA  C11   C  CH2   0  -0.433   2.4269  -3.4715   1.1599
 NYA  C1    C  CH1   0  -0.002   8.9648   0.3125  -0.0573
 NYA  C2    C  C     0   0.066   8.7600   1.7939  -0.2566
 NYA  C3    C  CH1   0   0.048   7.3726   2.1747  -0.7111
 NYA  O3    O  OH1   0  -0.665  -4.9024  -0.2201  -2.3197
 NYA  O2    O  OH1   0  -0.665   7.1746   3.5607  -0.8267
 NYA  O1    O  OH1   0  -0.664   8.7880  -0.4038  -1.2637
 NYA  H35   H  HCH1  0   0.222  -8.0466  -1.3855   1.5445
 NYA  H36   H  HCH2  0   0.219  -9.0165  -0.9984  -0.7169
 NYA  H36A  H  HCH2  0   0.220  -9.9234  -0.1231   0.5062
 NYA  H38   H  HCH2  0   0.221  -8.7304   0.7759   2.5752
 NYA  H38A  H  HCH2  0   0.220  -7.0046   0.5100   2.7722
 NYA  H31   H  HCH1  0   0.220  -9.4494   1.3294  -1.4628
 NYA  H32   H  HCH2  0   0.219  -8.4265   3.2342  -0.2359
 NYA  H32A  H  HCH2  0   0.219  -9.5680   2.3833   0.7964
 NYA  H33   H  HCH1  0   0.222  -7.4360   2.8342   2.0119
 NYA  H17   H  HCH1  0   0.212  -0.6469  -2.0175  -1.0196
 NYA  H21   H  HCH3  0   0.230  -1.4640  -2.4824   2.1511
 NYA  H21A  H  HCH3  0   0.233  -3.1459  -2.1353   1.7828
 NYA  H21B  H  HCH3  0   0.216  -2.2098  -3.1756   0.7112
 NYA  H16   H  HCH2  0   0.230  -0.5228   0.0818  -2.0347
 NYA  H16A  H  HCH2  0   0.222  -0.4838   0.9466  -0.5196
 NYA  H15   H  HCH2  0   0.234   1.8319   0.3537  -2.0976
 NYA  H15A  H  HCH2  0   0.221   1.8404   0.9108  -0.4378
 NYA  H14   H  HCH1  0   0.230   1.6857  -1.9484  -1.4598
 NYA  H12   H  HCH2  0   0.231   0.3135  -3.4420   1.5460
 NYA  H12A  H  HCH2  0   0.212   0.7182  -3.6824  -0.1401
 NYA  H18   H  HCH3  0   0.229   0.3706  -1.1152   2.5205
 NYA  H18A  H  HCH3  0   0.236   2.0576  -0.8644   2.0983
 NYA  H18B  H  HCH3  0   0.231   0.8383   0.2722   1.5523
 NYA  H7    H  H     0   0.230   3.9378   0.4345  -0.3436
 NYA  H9    H  HCH2  0   0.230   3.3543  -3.5655  -0.7776
 NYA  H9A   H  HCH2  0   0.245   4.4701  -3.2044   0.5188
 NYA  H6    H  H     0   0.231   5.8992  -1.8006   0.5543
 NYA  H23   H  H     0   0.237  -3.5041   1.0453   0.4980
 NYA  H22   H  H     0   0.223  -3.0179  -1.4267  -1.2273
 NYA  H24   H  HCH1  0   0.228  -4.6616   1.6491  -1.6524
 NYA  H20   H  HCH1  0   0.224  -1.6235  -0.2109   1.2202
 NYA  H28   H  H     0   0.240  10.6956   2.3432   0.3478
 NYA  H28A  H  H     0   0.238   9.5816   3.7407  -0.0907
 NYA  H30   H  HCH2  0   0.222  -7.3801   0.2239  -2.1944
 NYA  H30A  H  HCH2  0   0.215  -7.1088   1.9479  -2.0004
 NYA  H34   H  HCH2  0   0.222  -5.9073   2.8329   0.0626
 NYA  H34A  H  HCH2  0   0.227  -5.3643   1.7180   1.3085
 NYA  H37   H  HCH2  0   0.232  -5.7065  -0.7570   1.0346
 NYA  H37A  H  HCH2  0   0.212  -6.5155  -1.4181  -0.3782
 NYA  H10   H  HCH2  0   0.248   8.1572   0.2488   1.9107
 NYA  H10A  H  HCH2  0   0.252   8.0352  -1.2864   1.0600
 NYA  H4    H  HCH2  0   0.257   5.3414   1.8743  -0.0560
 NYA  H4A   H  HCH2  0   0.244   6.4918   2.1631   1.2429
 NYA  H11   H  HCH2  0   0.222   2.6540  -3.0448   2.1403
 NYA  H11A  H  HCH2  0   0.233   2.5172  -4.5544   1.2738
 NYA  H1    H  HCH1  0   0.226   9.9685   0.1425   0.3539
 NYA  H3    H  HCH1  0   0.221   7.1802   1.6795  -1.6735
 NYA  HO3   H  HOH1  0   0.443  -5.1283  -1.1008  -2.0021
 NYA  HO2   H  HOH1  0   0.454   7.6893   3.8819  -1.5740
 NYA  HO1   H  HOH1  0   0.451   9.4388  -0.0843  -1.8969

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
 NYA  C35  C36   single  1.530  0.020  1.530
 NYA  C35  C38   single  1.530  0.020  1.530
 NYA  C35  C37   single  1.532  0.020  1.532
 NYA  C36  C31   single  1.530  0.020  1.530
 NYA  C38  C33   single  1.530  0.020  1.530
 NYA  C31  C32   single  1.528  0.020  1.528
 NYA  C31  C30   single  1.529  0.020  1.529
 NYA  C32  C33   single  1.529  0.020  1.529
 NYA  C33  C34   single  1.532  0.020  1.532
 NYA  C17  C16   single  1.551  0.020  1.551
 NYA  C17  C13   single  1.545  0.020  1.545
 NYA  C17  C20   single  1.535  0.020  1.535
 NYA  C21  C20   single  1.531  0.020  1.531
 NYA  C16  C15   single  1.542  0.020  1.542
 NYA  C13  C14   single  1.550  0.020  1.550
 NYA  C13  C12   single  1.531  0.020  1.531
 NYA  C13  C18   single  1.529  0.020  1.529
 NYA  C15  C14   single  1.521  0.020  1.521
 NYA  C14  C8    single  1.496  0.020  1.496
 NYA  C8   C7    double  1.343  0.020  1.343
 NYA  C8   C9    single  1.505  0.020  1.505
 NYA  C12  C11   single  1.529  0.020  1.529
 NYA  C7   C6    single  1.451  0.020  1.451
 NYA  C9   C11   single  1.533  0.020  1.533
 NYA  C6   C5    double  1.342  0.020  1.342
 NYA  C23  C22   double  1.328  0.020  1.328
 NYA  C23  C24   single  1.505  0.020  1.505
 NYA  C22  C20   single  1.502  0.020  1.502
 NYA  C24  C29   single  1.550  0.020  1.550
 NYA  C24  O3    single  1.410  0.020  1.410
 NYA  C29  C30   single  1.537  0.020  1.537
 NYA  C29  C34   single  1.537  0.020  1.537
 NYA  C29  C37   single  1.537  0.020  1.537
 NYA  C28  C2    double  1.328  0.020  1.328
 NYA  C5   C10   single  1.501  0.020  1.501
 NYA  C5   C4    single  1.501  0.020  1.501
 NYA  C10  C1    single  1.528  0.020  1.528
 NYA  C4   C3    single  1.534  0.020  1.534
 NYA  C1   C2    single  1.509  0.020  1.509
 NYA  C1   O1    single  1.414  0.020  1.414
 NYA  C2   C3    single  1.509  0.020  1.509
 NYA  C3   O2    single  1.405  0.020  1.405
 NYA  C35  H35   single  0.970  0.020  1.090
 NYA  C36  H36   single  0.970  0.020  1.090
 NYA  C36  H36A  single  0.970  0.020  1.090
 NYA  C38  H38   single  0.970  0.020  1.090
 NYA  C38  H38A  single  0.970  0.020  1.090
 NYA  C31  H31   single  0.970  0.020  1.090
 NYA  C32  H32   single  0.970  0.020  1.090
 NYA  C32  H32A  single  0.970  0.020  1.090
 NYA  C33  H33   single  0.970  0.020  1.090
 NYA  C17  H17   single  0.970  0.020  1.090
 NYA  C21  H21   single  0.970  0.020  1.090
 NYA  C21  H21A  single  0.970  0.020  1.090
 NYA  C21  H21B  single  0.970  0.020  1.090
 NYA  C16  H16   single  0.970  0.020  1.090
 NYA  C16  H16A  single  0.970  0.020  1.090
 NYA  C15  H15   single  0.970  0.020  1.090
 NYA  C15  H15A  single  0.970  0.020  1.090
 NYA  C14  H14   single  0.970  0.020  1.090
 NYA  C12  H12   single  0.970  0.020  1.090
 NYA  C12  H12A  single  0.970  0.020  1.090
 NYA  C18  H18   single  0.970  0.020  1.090
 NYA  C18  H18A  single  0.970  0.020  1.090
 NYA  C18  H18B  single  0.970  0.020  1.090
 NYA  C7   H7    single  0.930  0.020  1.080
 NYA  C9   H9    single  0.970  0.020  1.090
 NYA  C9   H9A   single  0.970  0.020  1.090
 NYA  C6   H6    single  0.930  0.020  1.080
 NYA  C23  H23   single  0.930  0.020  1.080
 NYA  C22  H22   single  0.930  0.020  1.080
 NYA  C24  H24   single  0.970  0.020  1.090
 NYA  C20  H20   single  0.970  0.020  1.090
 NYA  C28  H28   single  0.930  0.020  1.080
 NYA  C28  H28A  single  0.930  0.020  1.080
 NYA  C30  H30   single  0.970  0.020  1.090
 NYA  C30  H30A  single  0.970  0.020  1.090
 NYA  C34  H34   single  0.970  0.020  1.090
 NYA  C34  H34A  single  0.970  0.020  1.090
 NYA  C37  H37   single  0.970  0.020  1.090
 NYA  C37  H37A  single  0.970  0.020  1.090
 NYA  C10  H10   single  0.970  0.020  1.090
 NYA  C10  H10A  single  0.970  0.020  1.090
 NYA  C4   H4    single  0.970  0.020  1.090
 NYA  C4   H4A   single  0.970  0.020  1.090
 NYA  C11  H11   single  0.970  0.020  1.090
 NYA  C11  H11A  single  0.970  0.020  1.090
 NYA  C1   H1    single  0.970  0.020  1.090
 NYA  C3   H3    single  0.970  0.020  1.090
 NYA  O3   HO3   single  0.850  0.020  0.980
 NYA  O2   HO2   single  0.850  0.020  0.980
 NYA  O1   HO1   single  0.850  0.020  0.980

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
 NYA  H35   C35  C37   109.01  3.000
 NYA  H35   C35  C38   109.65  3.000
 NYA  C37   C35  C38   109.24  3.000
 NYA  H35   C35  C36   109.69  3.000
 NYA  C37   C35  C36   109.82  3.000
 NYA  C38   C35  C36   109.42  3.000
 NYA  H36A  C36  H36   106.59  3.000
 NYA  H36A  C36  C31   110.33  3.000
 NYA  H36   C36  C31   110.09  3.000
 NYA  H36A  C36  C35   110.18  3.000
 NYA  H36   C36  C35   110.21  3.000
 NYA  C31   C36  C35   109.41  3.000
 NYA  H38A  C38  H38   106.71  3.000
 NYA  H38A  C38  C33   110.00  3.000
 NYA  H38   C38  C33   110.35  3.000
 NYA  H38A  C38  C35   110.03  3.000
 NYA  H38   C38  C35   110.24  3.000
 NYA  C33   C38  C35   109.47  3.000
 NYA  H31   C31  C30   109.06  3.000
 NYA  H31   C31  C32   109.77  3.000
 NYA  C30   C31  C32   109.73  3.000
 NYA  H31   C31  C36   109.47  3.000
 NYA  C30   C31  C36   109.11  3.000
 NYA  C32   C31  C36   109.68  3.000
 NYA  H32A  C32  H32   106.85  3.000
 NYA  H32A  C32  C33   110.10  3.000
 NYA  H32   C32  C33   110.29  3.000
 NYA  H32A  C32  C31   110.25  3.000
 NYA  H32   C32  C31   110.19  3.000
 NYA  C33   C32  C31   109.14  3.000
 NYA  H33   C33  C34   108.99  3.000
 NYA  H33   C33  C32   109.81  3.000
 NYA  C34   C33  C32   109.89  3.000
 NYA  H33   C33  C38   109.64  3.000
 NYA  C34   C33  C38   109.07  3.000
 NYA  C32   C33  C38   109.43  3.000
 NYA  H17   C17  C20   107.08  3.000
 NYA  H17   C17  C13   106.12  3.000
 NYA  C20   C17  C13   119.21  3.000
 NYA  H17   C17  C16   108.38  3.000
 NYA  C20   C17  C16   111.46  3.000
 NYA  C13   C17  C16   104.11  3.000
 NYA  H21B  C21  H21A  107.68  3.000
 NYA  H21B  C21  H21   107.90  3.000
 NYA  H21A  C21  H21   107.33  3.000
 NYA  H21B  C21  C20   111.49  3.000
 NYA  H21A  C21  C20   110.27  3.000
 NYA  H21   C21  C20   111.98  3.000
 NYA  H16A  C16  H16   106.16  3.000
 NYA  H16A  C16  C15   110.87  3.000
 NYA  H16   C16  C15   111.55  3.000
 NYA  H16A  C16  C17   110.42  3.000
 NYA  H16   C16  C17   110.83  3.000
 NYA  C15   C16  C17   107.07  3.000
 NYA  C18   C13  C12   111.00  3.000
 NYA  C18   C13  C14   111.06  3.000
 NYA  C12   C13  C14   107.54  3.000
 NYA  C18   C13  C17   111.28  3.000
 NYA  C12   C13  C17   115.55  3.000
 NYA  C14   C13  C17    99.81  3.000
 NYA  H15A  C15  H15   106.59  3.000
 NYA  H15A  C15  C14   111.47  3.000
 NYA  H15   C15  C14   112.02  3.000
 NYA  H15A  C15  C16   110.65  3.000
 NYA  H15   C15  C16   112.72  3.000
 NYA  C14   C15  C16   103.49  3.000
 NYA  H14   C14  C8    105.97  3.000
 NYA  H14   C14  C15   106.86  3.000
 NYA  C8    C14  C15   121.37  3.000
 NYA  H14   C14  C13   104.96  3.000
 NYA  C8    C14  C13   112.24  3.000
 NYA  C15   C14  C13   104.24  3.000
 NYA  C9    C8   C7    125.59  3.000
 NYA  C9    C8   C14   111.06  3.000
 NYA  C7    C8   C14   123.34  3.000
 NYA  H12A  C12  H12   106.27  3.000
 NYA  H12A  C12  C11   109.41  3.000
 NYA  H12   C12  C11   109.00  3.000
 NYA  H12A  C12  C13   108.44  3.000
 NYA  H12   C12  C13   111.58  3.000
 NYA  C11   C12  C13   111.96  3.000
 NYA  H18B  C18  H18A  107.04  3.000
 NYA  H18B  C18  H18   107.06  3.000
 NYA  H18A  C18  H18   107.29  3.000
 NYA  H18B  C18  C13   112.33  3.000
 NYA  H18A  C18  C13   111.68  3.000
 NYA  H18   C18  C13   111.16  3.000
 NYA  H7    C7   C6    116.83  3.000
 NYA  H7    C7   C8    117.19  3.000
 NYA  C6    C7   C8    125.98  3.000
 NYA  H9A   C9   H9    106.14  3.000
 NYA  H9A   C9   C11   109.55  3.000
 NYA  H9    C9   C11   108.50  3.000
 NYA  H9A   C9   C8    112.54  3.000
 NYA  H9    C9   C8    108.35  3.000
 NYA  C11   C9   C8    111.54  3.000
 NYA  H6    C6   C5    116.23  3.000
 NYA  H6    C6   C7    116.73  3.000
 NYA  C5    C6   C7    127.04  3.000
 NYA  H23   C23  C24   115.74  3.000
 NYA  H23   C23  C22   118.64  3.000
 NYA  C24   C23  C22   125.62  3.000
 NYA  H22   C22  C20   114.73  3.000
 NYA  H22   C22  C23   120.05  3.000
 NYA  C20   C22  C23   125.20  3.000
 NYA  H24   C24  O3    105.00  3.000
 NYA  H24   C24  C29   106.38  3.000
 NYA  O3    C24  C29   112.23  3.000
 NYA  H24   C24  C23   107.76  3.000
 NYA  O3    C24  C23   112.17  3.000
 NYA  C29   C24  C23   112.73  3.000
 NYA  H20   C20  C22   108.42  3.000
 NYA  H20   C20  C21   108.18  3.000
 NYA  C22   C20  C21   108.55  3.000
 NYA  H20   C20  C17   108.61  3.000
 NYA  C22   C20  C17   108.83  3.000
 NYA  C21   C20  C17   114.12  3.000
 NYA  C37   C29  C34   107.98  3.000
 NYA  C37   C29  C30   108.88  3.000
 NYA  C34   C29  C30   108.09  3.000
 NYA  C37   C29  C24   111.79  3.000
 NYA  C34   C29  C24   110.46  3.000
 NYA  C30   C29  C24   109.55  3.000
 NYA  H28A  C28  H28   116.38  3.000
 NYA  H28A  C28  C2    122.79  3.000
 NYA  H28   C28  C2    120.83  3.000
 NYA  H30A  C30  H30   106.64  3.000
 NYA  H30A  C30  C29   109.66  3.000
 NYA  H30   C30  C29   110.37  3.000
 NYA  H30A  C30  C31   110.01  3.000
 NYA  H30   C30  C31   109.20  3.000
 NYA  C29   C30  C31   110.86  3.000
 NYA  H34A  C34  H34   106.78  3.000
 NYA  H34A  C34  C29   110.41  3.000
 NYA  H34   C34  C29   109.96  3.000
 NYA  H34A  C34  C33   108.74  3.000
 NYA  H34   C34  C33   110.07  3.000
 NYA  C29   C34  C33   110.79  3.000
 NYA  H37A  C37  H37   106.59  3.000
 NYA  H37A  C37  C29   111.19  3.000
 NYA  H37   C37  C29   109.72  3.000
 NYA  H37A  C37  C35   109.35  3.000
 NYA  H37   C37  C35   109.51  3.000
 NYA  C29   C37  C35   110.40  3.000
 NYA  C4    C5   C10   113.66  3.000
 NYA  C4    C5   C6    125.46  3.000
 NYA  C10   C5   C6    120.88  3.000
 NYA  H10A  C10  H10   107.03  3.000
 NYA  H10A  C10  C1    109.97  3.000
 NYA  H10   C10  C1    107.29  3.000
 NYA  H10A  C10  C5    111.30  3.000
 NYA  H10   C10  C5    110.05  3.000
 NYA  C1    C10  C5    111.04  3.000
 NYA  H4A   C4   H4    107.06  3.000
 NYA  H4A   C4   C3    107.97  3.000
 NYA  H4    C4   C3    109.29  3.000
 NYA  H4A   C4   C5    109.14  3.000
 NYA  H4    C4   C5    112.38  3.000
 NYA  C3    C4   C5    110.84  3.000
 NYA  H11A  C11  H11   106.04  3.000
 NYA  H11A  C11  C9    109.09  3.000
 NYA  H11   C11  C9    109.14  3.000
 NYA  H11A  C11  C12   109.55  3.000
 NYA  H11   C11  C12   109.88  3.000
 NYA  C9    C11  C12   112.92  3.000
 NYA  H1    C1   O1    110.82  3.000
 NYA  H1    C1   C2    109.00  3.000
 NYA  O1    C1   C2    111.57  3.000
 NYA  H1    C1   C10   108.81  3.000
 NYA  O1    C1   C10   107.49  3.000
 NYA  C2    C1   C10   109.09  3.000
 NYA  C3    C2   C1    114.36  3.000
 NYA  C3    C2   C28   123.94  3.000
 NYA  C1    C2   C28   121.64  3.000
 NYA  H3    C3   O2    110.35  3.000
 NYA  H3    C3   C2    108.11  3.000
 NYA  O2    C3   C2    113.79  3.000
 NYA  H3    C3   C4    107.29  3.000
 NYA  O2    C3   C4    107.87  3.000
 NYA  C2    C3   C4    109.23  3.000
 NYA  HO3   O3   C24   108.72  3.000
 NYA  HO2   O2   C3    108.52  3.000
 NYA  HO1   O1   C1    107.97  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
 NYA  Var_01  C14  C15  C16  C17    10.85  30.0  1
 NYA  Var_02  C9   C11  C12  C13   -52.95  30.0  1
 NYA  Var_03  C12  C11  C9   C8     50.84  30.0  1
 NYA  Var_04  C3   C4   C5   C10    55.04  30.0  1
 NYA  Var_05  C1   C10  C5   C4    -55.39  30.0  1
 NYA  Var_06  C6   C7   C8   C14  -180.00  30.0  2
 NYA  Var_07  C5   C6   C7   C8   -176.95  30.0  2
 NYA  Var_08  C10  C5   C6   C7   -179.08  30.0  2
 NYA  Var_09  H28  C28  C2   C1      1.91  30.0  2
 NYA  Var_10  C20  C22  C23  C24  -177.07   0.0  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
 NYA  chir_01  C35  C36  C38  C37  positiv
 NYA  chir_02  C31  C36  C32  C30  negativ
 NYA  chir_03  C33  C38  C32  C34  positiv
 NYA  chir_04  C17  C16  C13  C20  negativ
 NYA  chir_05  C13  C12  C14  C17  negativ
 NYA  chir_06  C14  C13  C15  C8   negativ
 NYA  chir_07  C24  O3   C23  C29  positiv
 NYA  chir_08  C20  C17  C21  C22  positiv
 NYA  chir_09  C29  C30  C34  C37  negativ
 NYA  chir_10  C1   O1   C10  C2   positiv
 NYA  chir_11  C3   O2   C4   C2   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
 NYA  plan-1  C23  0.020
 NYA  plan-1  C22  0.020
 NYA  plan-1  C24  0.020
 NYA  plan-1  C20  0.020
 NYA  plan-1  H23  0.020
 NYA  plan-1  H22  0.020

