# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 11:17:19 2022
#   Inital geometry file: a 157 line input string
#   Ligand name: 11alpha-{4-[2-(dimethylamino)ethoxy]phenyl}estra-1(10),2,4-triene-3,17beta-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)CCOc1ccc(cc1)[C@H]2C[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@@H]24
#
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
 NYU  NYU  "11alpha-{4-[2-(dimethylamino)ethoxy]phenyl}estra-1(10),2,4-triene-3,17beta-diol"
  ligand  69  32  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NYU
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
 NYU  CAA  C  CR16  0  -0.304  -4.1779  -34.8042  -58.7255
 NYU  CAB  C  CR16  0  -0.338  -5.5167  -34.9903  -59.0182
 NYU  CAC  C  CR6   0   0.351  -6.3685  -33.8895  -59.0577
 NYU  CAD  C  CR16  0  -0.435  -5.8501  -32.6288  -58.7992
 NYU  CAE  C  CR6   0   0.075  -4.4993  -32.4463  -58.5056
 NYU  CAF  C  CR6   0   0.096  -3.6347  -33.5437  -58.4702
 NYU  CAG  C  CH2   0  -0.510  -4.0037  -31.0472  -58.2471
 NYU  CAH  C  CH2   0  -0.427  -2.6894  -31.0208  -57.4848
 NYU  CAI  C  CH1   0  -0.236  -1.6750  -31.9325  -58.1591
 NYU  CAJ  C  CH1   0  -0.272  -2.1736  -33.3884  -58.0881
 NYU  CAK  C  CH1   0  -0.192  -0.3031  -31.8857  -57.5127
 NYU  CAL  C  CT    0  -0.095   0.7206  -32.7867  -58.2157
 NYU  CAM  C  CH2   0  -0.402   0.2089  -34.2226  -58.1734
 NYU  CAN  C  CH1   0  -0.328  -1.2164  -34.4024  -58.7496
 NYU  CAO  C  CH2   0  -0.446   0.4284  -30.5532  -57.3502
 NYU  CAP  C  CH2   0  -0.487   1.8971  -30.9770  -57.1126
 NYU  CAQ  C  CH1   0   0.100   1.9373  -32.5095  -57.3257
 NYU  CAS  C  CH3   0  -0.670   1.0314  -32.3366  -59.6496
 NYU  CAU  C  CR6   0   0.149  -1.2416  -34.4897  -60.2656
 NYU  CAV  C  CR16  0  -0.300  -1.9211  -33.6109  -61.1094
 NYU  CAW  C  CR16  0  -0.338  -1.8694  -33.7351  -62.4875
 NYU  CAX  C  CR6   0   0.370  -1.1372  -34.7619  -63.0810
 NYU  CAY  C  CR16  0  -0.367  -0.4797  -35.6737  -62.2597
 NYU  CAZ  C  CR16  0  -0.296  -0.5449  -35.5261  -60.8797
 NYU  CBB  C  CH2   0  -0.200  -0.3976  -35.8232  -65.0785
 NYU  CBC  C  CH2   0  -0.294  -0.4765  -35.6559  -66.5827
 NYU  CBE  C  CH3   0  -0.519  -2.8728  -35.4262  -66.8791
 NYU  CBF  C  CH3   0  -0.518  -1.5076  -36.2617  -68.6387
 NYU  NBD  N  NT    0  -0.405  -1.6785  -36.1797  -67.2029
 NYU  OAR  O  OH1   0  -0.636  -7.6714  -34.1043  -59.3412
 NYU  OAT  O  OH1   0  -0.671   3.1278  -32.9982  -57.8934
 NYU  OBA  O  O2    0  -0.476  -1.1224  -34.7922  -64.4296
 NYU  H1   H  HCR6  0   0.243  -3.5429  -35.6809  -58.6964
 NYU  H2   H  HCR6  0   0.252  -5.9024  -35.9838  -59.2111
 NYU  H3   H  HCR6  0   0.254  -6.5058  -31.7628  -58.8165
 NYU  H4   H  HCH2  0   0.241  -3.8686  -30.5391  -59.2087
 NYU  H5   H  HCH2  0   0.246  -4.7705  -30.4798  -57.7147
 NYU  H6   H  HCH2  0   0.216  -2.8446  -31.3453  -56.4498
 NYU  H7   H  HCH2  0   0.239  -2.3146  -29.9957  -57.4408
 NYU  H8   H  HCH1  0   0.218  -1.5893  -31.6050  -59.2015
 NYU  H9   H  HCH1  0   0.242  -2.1205  -33.6423  -57.0183
 NYU  H10  H  HCH1  0   0.212  -0.4315  -32.2963  -56.4983
 NYU  H11  H  HCH2  0   0.222   0.1757  -34.5396  -57.1248
 NYU  H12  H  HCH2  0   0.233   0.9000  -34.9047  -58.6750
 NYU  H13  H  HCH1  0   0.250  -1.5262  -35.3924  -58.3972
 NYU  H14  H  HCH2  0   0.222   0.3361  -29.9428  -58.2519
 NYU  H15  H  HCH2  0   0.232   0.0274  -29.9620  -56.5264
 NYU  H16  H  HCH2  0   0.232   2.2427  -30.7120  -56.1120
 NYU  H17  H  HCH2  0   0.228   2.5706  -30.4849  -57.8173
 NYU  H18  H  HCH1  0   0.195   1.7589  -32.9986  -56.3551
 NYU  H19  H  HCH3  0   0.231   1.5467  -31.3759  -59.6811
 NYU  H20  H  HCH3  0   0.227   1.6746  -33.0630  -60.1476
 NYU  H21  H  HCH3  0   0.241   0.1360  -32.2416  -60.2582
 NYU  H22  H  HCR6  0   0.252  -2.5072  -32.7982  -60.7036
 NYU  H23  H  HCR6  0   0.253  -2.3996  -33.0282  -63.1143
 NYU  H24  H  HCR6  0   0.272   0.0862  -36.5004  -62.6675
 NYU  H25  H  HCR6  0   0.248  -0.0243  -36.2544  -60.2680
 NYU  H26  H  HCH2  0   0.223  -0.7810  -36.8101  -64.7955
 NYU  H27  H  HCH2  0   0.232   0.6557  -35.7773  -64.7792
 NYU  H28  H  HCH2  0   0.243   0.3691  -36.2154  -66.9908
 NYU  H29  H  HCH2  0   0.201  -0.2958  -34.5975  -66.8398
 NYU  H30  H  HCH3  0   0.239  -3.0934  -35.4726  -65.8149
 NYU  H31  H  HCH3  0   0.188  -2.8032  -34.3647  -67.1645
 NYU  H32  H  HCH3  0   0.228  -3.7252  -35.8554  -67.4075
 NYU  H33  H  HCH3  0   0.231  -0.6489  -36.8894  -68.8823
 NYU  H34  H  HCH3  0   0.232  -2.3893  -36.7146  -69.0937
 NYU  H35  H  HCH3  0   0.191  -1.3523  -35.2817  -69.1169
 NYU  H37  H  HOH1  0   0.469  -8.1561  -33.2712  -59.3408
 NYU  H38  H  HOH1  0   0.445   3.8511  -32.8068  -57.2888

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
 NYU  CBF  NBD  single    1.448  0.020  1.448
 NYU  NBD  CBE  single    1.449  0.020  1.449
 NYU  NBD  CBC  single    1.450  0.020  1.450
 NYU  CBC  CBB  single    1.516  0.020  1.516
 NYU  CBB  OBA  single    1.418  0.020  1.418
 NYU  OBA  CAX  single    1.349  0.020  1.349
 NYU  CAX  CAW  aromatic  1.394  0.020  1.394
 NYU  CAX  CAY  aromatic  1.392  0.020  1.392
 NYU  CAW  CAV  aromatic  1.385  0.020  1.385
 NYU  CAY  CAZ  aromatic  1.389  0.020  1.389
 NYU  CAV  CAU  aromatic  1.395  0.020  1.395
 NYU  CAZ  CAU  aromatic  1.392  0.020  1.392
 NYU  CAU  CAN  single    1.519  0.020  1.519
 NYU  CAS  CAL  single    1.535  0.020  1.535
 NYU  OAR  CAC  single    1.351  0.020  1.351
 NYU  CAB  CAC  aromatic  1.392  0.020  1.392
 NYU  CAB  CAA  aromatic  1.383  0.020  1.383
 NYU  CAC  CAD  aromatic  1.387  0.020  1.387
 NYU  CAN  CAM  single    1.548  0.020  1.548
 NYU  CAN  CAJ  single    1.543  0.020  1.543
 NYU  CAA  CAF  aromatic  1.396  0.020  1.396
 NYU  CAD  CAE  aromatic  1.394  0.020  1.394
 NYU  CAF  CAE  aromatic  1.397  0.020  1.397
 NYU  CAF  CAJ  single    1.518  0.020  1.518
 NYU  CAE  CAG  single    1.507  0.020  1.507
 NYU  CAL  CAM  single    1.525  0.020  1.525
 NYU  CAL  CAK  single    1.534  0.020  1.534
 NYU  CAL  CAQ  single    1.533  0.020  1.533
 NYU  CAI  CAJ  single    1.541  0.020  1.541
 NYU  CAI  CAK  single    1.517  0.020  1.517
 NYU  CAI  CAH  single    1.522  0.020  1.522
 NYU  CAG  CAH  single    1.520  0.020  1.520
 NYU  OAT  CAQ  single    1.407  0.020  1.407
 NYU  CAK  CAO  single    1.529  0.020  1.529
 NYU  CAQ  CAP  single    1.548  0.020  1.548
 NYU  CAO  CAP  single    1.547  0.020  1.547
 NYU  CAA  H1   single    0.930  0.020  1.080
 NYU  CAB  H2   single    0.930  0.020  1.080
 NYU  CAD  H3   single    0.930  0.020  1.080
 NYU  CAG  H4   single    0.970  0.020  1.090
 NYU  CAG  H5   single    0.970  0.020  1.090
 NYU  CAH  H6   single    0.970  0.020  1.090
 NYU  CAH  H7   single    0.970  0.020  1.090
 NYU  CAI  H8   single    0.970  0.020  1.090
 NYU  CAJ  H9   single    0.970  0.020  1.090
 NYU  CAK  H10  single    0.970  0.020  1.090
 NYU  CAM  H11  single    0.970  0.020  1.090
 NYU  CAM  H12  single    0.970  0.020  1.090
 NYU  CAN  H13  single    0.970  0.020  1.090
 NYU  CAO  H14  single    0.970  0.020  1.090
 NYU  CAO  H15  single    0.970  0.020  1.090
 NYU  CAP  H16  single    0.970  0.020  1.090
 NYU  CAP  H17  single    0.970  0.020  1.090
 NYU  CAQ  H18  single    0.970  0.020  1.090
 NYU  CAS  H19  single    0.970  0.020  1.090
 NYU  CAS  H20  single    0.970  0.020  1.090
 NYU  CAS  H21  single    0.970  0.020  1.090
 NYU  CAV  H22  single    0.930  0.020  1.080
 NYU  CAW  H23  single    0.930  0.020  1.080
 NYU  CAY  H24  single    0.930  0.020  1.080
 NYU  CAZ  H25  single    0.930  0.020  1.080
 NYU  CBB  H26  single    0.970  0.020  1.090
 NYU  CBB  H27  single    0.970  0.020  1.090
 NYU  CBC  H28  single    0.970  0.020  1.090
 NYU  CBC  H29  single    0.970  0.020  1.090
 NYU  CBE  H30  single    0.970  0.020  1.090
 NYU  CBE  H31  single    0.970  0.020  1.090
 NYU  CBE  H32  single    0.970  0.020  1.090
 NYU  CBF  H33  single    0.970  0.020  1.090
 NYU  CBF  H34  single    0.970  0.020  1.090
 NYU  CBF  H35  single    0.970  0.020  1.090
 NYU  OAR  H37  single    0.850  0.020  0.980
 NYU  OAT  H38  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
 NYU  H1   CAA  CAF  119.86  3.000
 NYU  H1   CAA  CAB  117.67  3.000
 NYU  CAF  CAA  CAB  122.46  3.000
 NYU  H2   CAB  CAC  120.15  3.000
 NYU  H2   CAB  CAA  120.38  3.000
 NYU  CAC  CAB  CAA  119.46  3.000
 NYU  OAR  CAC  CAD  122.96  3.000
 NYU  CAD  CAC  CAB  118.98  3.000
 NYU  OAR  CAC  CAB  118.06  3.000
 NYU  H3   CAD  CAE  118.93  3.000
 NYU  H3   CAD  CAC  119.73  3.000
 NYU  CAE  CAD  CAC  121.34  3.000
 NYU  CAG  CAE  CAF  121.42  3.000
 NYU  CAG  CAE  CAD  118.44  3.000
 NYU  CAF  CAE  CAD  120.13  3.000
 NYU  CAJ  CAF  CAE  121.43  3.000
 NYU  CAJ  CAF  CAA  120.85  3.000
 NYU  CAE  CAF  CAA  117.62  3.000
 NYU  H5   CAG  H4   105.86  3.000
 NYU  H5   CAG  CAH  110.71  3.000
 NYU  H4   CAG  CAH  109.00  3.000
 NYU  H5   CAG  CAE  109.57  3.000
 NYU  H4   CAG  CAE  108.70  3.000
 NYU  CAH  CAG  CAE  112.75  3.000
 NYU  H7   CAH  H6   106.77  3.000
 NYU  H7   CAH  CAI  110.57  3.000
 NYU  H6   CAH  CAI  109.61  3.000
 NYU  H7   CAH  CAG  109.47  3.000
 NYU  H6   CAH  CAG  110.25  3.000
 NYU  CAI  CAH  CAG  110.11  3.000
 NYU  H8   CAI  CAK  108.98  3.000
 NYU  H8   CAI  CAJ  110.58  3.000
 NYU  CAK  CAI  CAJ  107.59  3.000
 NYU  H8   CAI  CAH  107.13  3.000
 NYU  CAK  CAI  CAH  113.30  3.000
 NYU  CAJ  CAI  CAH  109.27  3.000
 NYU  H9   CAJ  CAN  103.59  3.000
 NYU  H9   CAJ  CAI  104.30  3.000
 NYU  CAN  CAJ  CAI  113.60  3.000
 NYU  H9   CAJ  CAF  105.51  3.000
 NYU  CAI  CAJ  CAF  113.36  3.000
 NYU  CAN  CAJ  CAF  114.95  3.000
 NYU  H10  CAK  CAO  106.42  3.000
 NYU  H10  CAK  CAL  106.30  3.000
 NYU  CAO  CAK  CAL  103.96  3.000
 NYU  H10  CAK  CAI  105.98  3.000
 NYU  CAO  CAK  CAI  120.32  3.000
 NYU  CAL  CAK  CAI  112.95  3.000
 NYU  CAS  CAL  CAQ  109.19  3.000
 NYU  CAQ  CAL  CAM  114.87  3.000
 NYU  CAS  CAL  CAM  111.71  3.000
 NYU  CAQ  CAL  CAK   99.06  3.000
 NYU  CAM  CAL  CAK  108.44  3.000
 NYU  CAS  CAL  CAK  113.01  3.000
 NYU  H12  CAM  H11  106.13  3.000
 NYU  H12  CAM  CAN  109.82  3.000
 NYU  H11  CAM  CAN  107.13  3.000
 NYU  H12  CAM  CAL  111.27  3.000
 NYU  H11  CAM  CAL  108.00  3.000
 NYU  CAN  CAM  CAL  114.08  3.000
 NYU  H13  CAN  CAU  105.33  3.000
 NYU  H13  CAN  CAM  104.22  3.000
 NYU  CAU  CAN  CAM  113.17  3.000
 NYU  H13  CAN  CAJ  106.29  3.000
 NYU  CAM  CAN  CAJ  109.59  3.000
 NYU  CAU  CAN  CAJ  117.08  3.000
 NYU  H15  CAO  H14  106.82  3.000
 NYU  H15  CAO  CAP  112.44  3.000
 NYU  H14  CAO  CAP  111.10  3.000
 NYU  H15  CAO  CAK  112.15  3.000
 NYU  H14  CAO  CAK  111.02  3.000
 NYU  CAP  CAO  CAK  103.41  3.000
 NYU  H17  CAP  H16  106.69  3.000
 NYU  H17  CAP  CAQ  109.95  3.000
 NYU  H16  CAP  CAQ  111.00  3.000
 NYU  H17  CAP  CAO  111.28  3.000
 NYU  H16  CAP  CAO  112.02  3.000
 NYU  CAQ  CAP  CAO  105.94  3.000
 NYU  H18  CAQ  OAT  109.79  3.000
 NYU  H18  CAQ  CAP  108.31  3.000
 NYU  OAT  CAQ  CAP  114.93  3.000
 NYU  H18  CAQ  CAL  107.62  3.000
 NYU  CAP  CAQ  CAL  103.79  3.000
 NYU  OAT  CAQ  CAL  112.00  3.000
 NYU  H21  CAS  H20  106.76  3.000
 NYU  H21  CAS  H19  107.22  3.000
 NYU  H20  CAS  H19  107.15  3.000
 NYU  H21  CAS  CAL  112.46  3.000
 NYU  H20  CAS  CAL  110.53  3.000
 NYU  H19  CAS  CAL  112.39  3.000
 NYU  CAZ  CAU  CAV  116.49  3.000
 NYU  CAZ  CAU  CAN  118.36  3.000
 NYU  CAV  CAU  CAN  125.15  3.000
 NYU  H22  CAV  CAW  117.47  3.000
 NYU  H22  CAV  CAU  120.70  3.000
 NYU  CAW  CAV  CAU  121.83  3.000
 NYU  H23  CAW  CAX  119.43  3.000
 NYU  H23  CAW  CAV  119.94  3.000
 NYU  CAX  CAW  CAV  120.63  3.000
 NYU  OBA  CAX  CAY  124.74  3.000
 NYU  CAY  CAX  CAW  118.65  3.000
 NYU  OBA  CAX  CAW  116.62  3.000
 NYU  H24  CAY  CAZ  118.70  3.000
 NYU  H24  CAY  CAX  121.68  3.000
 NYU  CAZ  CAY  CAX  119.62  3.000
 NYU  H25  CAZ  CAY  117.81  3.000
 NYU  H25  CAZ  CAU  119.45  3.000
 NYU  CAY  CAZ  CAU  122.74  3.000
 NYU  H27  CBB  H26  107.66  3.000
 NYU  H27  CBB  OBA  109.63  3.000
 NYU  H26  CBB  OBA  110.97  3.000
 NYU  H27  CBB  CBC  108.45  3.000
 NYU  H26  CBB  CBC  109.72  3.000
 NYU  OBA  CBB  CBC  110.33  3.000
 NYU  H29  CBC  H28  106.10  3.000
 NYU  H29  CBC  NBD  112.47  3.000
 NYU  H28  CBC  NBD  107.26  3.000
 NYU  H29  CBC  CBB  109.17  3.000
 NYU  H28  CBC  CBB  105.89  3.000
 NYU  NBD  CBC  CBB  115.32  3.000
 NYU  H32  CBE  H31  107.65  3.000
 NYU  H32  CBE  H30  107.37  3.000
 NYU  H31  CBE  H30  107.90  3.000
 NYU  H32  CBE  NBD  109.35  3.000
 NYU  H31  CBE  NBD  113.03  3.000
 NYU  H30  CBE  NBD  111.32  3.000
 NYU  H35  CBF  H34  107.60  3.000
 NYU  H35  CBF  H33  107.70  3.000
 NYU  H34  CBF  H33  107.71  3.000
 NYU  H35  CBF  NBD  113.37  3.000
 NYU  H34  CBF  NBD  109.98  3.000
 NYU  H33  CBF  NBD  110.29  3.000
 NYU  CBF  NBD  CBE  110.38  3.000
 NYU  CBE  NBD  CBC  113.57  3.000
 NYU  CBF  NBD  CBC  110.27  3.000
 NYU  H37  OAR  CAC  110.33  3.000
 NYU  H38  OAT  CAQ  108.27  3.000
 NYU  CBB  OBA  CAX  118.66  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
 NYU  CONST_01  CAD  CAC  CAB  CAA     0.00   0.0  0
 NYU  CONST_02  CAD  CAE  CAF  CAA     0.00   0.0  0
 NYU  CONST_03  CAE  CAD  CAC  CAB     0.00   0.0  0
 NYU  CONST_04  CAE  CAF  CAA  CAB     0.00   0.0  0
 NYU  CONST_05  CAF  CAA  CAB  CAC     0.00   0.0  0
 NYU  CONST_06  CAF  CAE  CAD  CAC     0.00   0.0  0
 NYU  CONST_07  CAX  CAW  CAV  CAU     0.00   0.0  0
 NYU  CONST_08  CAX  CAY  CAZ  CAU     0.00   0.0  0
 NYU  CONST_09  CAY  CAX  CAW  CAV     0.00   0.0  0
 NYU  CONST_10  CAY  CAZ  CAU  CAV     0.00   0.0  0
 NYU  CONST_11  CAZ  CAY  CAX  CAW     0.00   0.0  0
 NYU  CONST_12  CAZ  CAU  CAV  CAW     0.00   0.0  0
 NYU  CONST_13  CAW  CAV  CAU  CAN   180.00   0.0  0
 NYU  CONST_14  CAY  CAZ  CAU  CAN   180.00   0.0  0
 NYU  CONST_15  OAR  CAC  CAB  CAA   180.00   0.0  0
 NYU  CONST_16  OAR  CAC  CAD  CAE   180.00   0.0  0
 NYU  CONST_17  OBA  CAX  CAW  CAV   180.00   0.0  0
 NYU  CONST_18  OBA  CAX  CAY  CAZ   180.00   0.0  0
 NYU  CONST_19  H3   CAD  CAC  CAB   180.00   0.0  0
 NYU  CONST_20  H1   CAA  CAB  CAC   180.00   0.0  0
 NYU  CONST_21  H2   CAB  CAC  CAD   180.00   0.0  0
 NYU  CONST_22  H1   CAA  CAF  CAE   180.00   0.0  0
 NYU  CONST_23  H2   CAB  CAA  CAF   180.00   0.0  0
 NYU  CONST_24  H3   CAD  CAE  CAF   180.00   0.0  0
 NYU  CONST_25  H3   CAD  CAE  CAG     0.00   0.0  0
 NYU  CONST_26  H1   CAA  CAF  CAJ     0.00   0.0  0
 NYU  CONST_27  H22  CAV  CAU  CAN     0.00   0.0  0
 NYU  CONST_28  H25  CAZ  CAU  CAN     0.00   0.0  0
 NYU  CONST_29  H23  CAW  CAV  CAU   180.00   0.0  0
 NYU  CONST_30  H24  CAY  CAZ  CAU   180.00   0.0  0
 NYU  CONST_31  H25  CAZ  CAU  CAV   180.00   0.0  0
 NYU  CONST_32  H24  CAY  CAX  CAW   180.00   0.0  0
 NYU  CONST_33  H22  CAV  CAW  CAX   180.00   0.0  0
 NYU  CONST_34  H25  CAZ  CAY  CAX   180.00   0.0  0
 NYU  CONST_35  H23  CAW  CAX  CAY   180.00   0.0  0
 NYU  CONST_36  H22  CAV  CAU  CAZ   180.00   0.0  0
 NYU  Var_01    CAH  CAG  CAE  CAD   159.93  30.0  1
 NYU  Var_02    CAI  CAH  CAG  CAE    50.90  30.0  1
 NYU  Var_03    CAH  CAG  CAE  CAF   -20.78  30.0  1
 NYU  Var_04    CAQ  CAP  CAO  CAK     6.70  30.0  1
 NYU  Var_05    H4   CAG  CAE  CAD   -79.10  30.0  1
 NYU  Var_06    H5   CAG  CAE  CAD    36.14  30.0  1
 NYU  Var_07    H6   CAH  CAG  CAE   -70.17  30.0  1
 NYU  Var_08    H7   CAH  CAG  CAE   172.66  30.0  1
 NYU  Var_09    H4   CAG  CAE  CAF   100.19  30.0  1
 NYU  Var_10    H5   CAG  CAE  CAF  -144.56  30.0  1
 NYU  Var_11    H4   CAG  CAH  CAI   -69.90  30.0  1
 NYU  Var_12    H5   CAG  CAH  CAI   174.05  30.0  1
 NYU  Var_13    H16  CAP  CAO  CAK  -114.48  30.0  1
 NYU  Var_14    H17  CAP  CAO  CAK   126.18  30.0  1
 NYU  Var_15    H14  CAO  CAP  CAQ  -112.46  30.0  1
 NYU  Var_16    H15  CAO  CAP  CAQ   127.88  30.0  1
 NYU  Var_17    CBB  OBA  CAX  CAW  -179.63  30.0  2
 NYU  Var_18    CBB  OBA  CAX  CAY     0.38  30.0  2
 NYU  Var_19    CBC  CBB  OBA  CAX  -178.46  30.0  2
 NYU  Var_20    H26  CBB  OBA  CAX    59.71  30.0  2
 NYU  Var_21    H27  CBB  OBA  CAX   -59.08  30.0  2
 NYU  Var_22    CBF  NBD  CBC  CBB  -166.18  30.0  2
 NYU  Var_23    CBE  NBD  CBC  CBB    69.33  30.0  2
 NYU  Var_24    OBA  CBB  CBC  NBD   -82.27  30.0  3
 NYU  Var_25    H33  CBF  NBD  CBC    57.78  30.0  3
 NYU  Var_26    H34  CBF  NBD  CBC   176.43  30.0  3
 NYU  Var_27    H35  CBF  NBD  CBC   -63.08  30.0  3
 NYU  Var_28    H30  CBE  NBD  CBC   -63.56  30.0  3
 NYU  Var_29    H31  CBE  NBD  CBC    58.07  30.0  3
 NYU  Var_30    H32  CBE  NBD  CBC   177.97  30.0  3
 NYU  Var_31    H33  CBF  NBD  CBE  -175.93  30.0  3
 NYU  Var_32    H34  CBF  NBD  CBE   -57.28  30.0  3
 NYU  Var_33    H35  CBF  NBD  CBE    63.22  30.0  3
 NYU  Var_34    H28  CBC  NBD  CBE  -173.02  30.0  3
 NYU  Var_35    H29  CBC  NBD  CBE   -56.74  30.0  3
 NYU  Var_36    H30  CBE  NBD  CBF   172.01  30.0  3
 NYU  Var_37    H31  CBE  NBD  CBF   -66.35  30.0  3
 NYU  Var_38    H32  CBE  NBD  CBF    53.54  30.0  3
 NYU  Var_39    H28  CBC  NBD  CBF   -48.53  30.0  3
 NYU  Var_40    H29  CBC  NBD  CBF    67.74  30.0  3
 NYU  Var_41    H26  CBB  CBC  NBD    40.30  30.0  3
 NYU  Var_42    H27  CBB  CBC  NBD   157.64  30.0  3
 NYU  Var_43    H28  CBC  CBB  OBA   159.31  30.0  1
 NYU  Var_44    H29  CBC  CBB  OBA    45.47  30.0  1

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
 NYU  chir_01  CAI  CAJ  CAK  CAH  positiv
 NYU  chir_02  CAJ  CAN  CAF  CAI  positiv
 NYU  chir_03  CAK  CAL  CAI  CAO  positiv
 NYU  chir_04  CAL  CAM  CAK  CAQ  negativ
 NYU  chir_05  CAN  CAU  CAM  CAJ  negativ
 NYU  chir_06  CAQ  OAT  CAL  CAP  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
 NYU  plan-1  CAN  0.020
 NYU  plan-1  CAU  0.020
 NYU  plan-1  CAV  0.020
 NYU  plan-1  CAW  0.020
 NYU  plan-1  CAX  0.020
 NYU  plan-1  CAY  0.020
 NYU  plan-1  CAZ  0.020
 NYU  plan-1  OBA  0.020
 NYU  plan-1  H22  0.020
 NYU  plan-1  H23  0.020
 NYU  plan-1  H24  0.020
 NYU  plan-1  H25  0.020
 NYU  plan-2  CAA  0.020
 NYU  plan-2  CAB  0.020
 NYU  plan-2  CAC  0.020
 NYU  plan-2  CAD  0.020
 NYU  plan-2  CAE  0.020
 NYU  plan-2  CAF  0.020
 NYU  plan-2  CAG  0.020
 NYU  plan-2  CAJ  0.020
 NYU  plan-2  OAR  0.020
 NYU  plan-2  H1   0.020
 NYU  plan-2  H2   0.020
 NYU  plan-2  H3   0.020

