# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 09:05:07 2020
#   Inital geometry file: a 139 line input string
#   Ligand name: 4-[(1Z)-1-{4-[2-(methylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC/C(c1ccccc1)=C(c2ccc(O)cc2)/c3ccc(OCCNC)cc3
#
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
 9XY  9XY  4-[(1Z)-1-{4-[2-(methylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenol  ligand  55  28  .  2021-08-06  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9XY
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
 9XY  CBC  C  CH3   0  -0.517   8.0310   1.3195   0.1510
 9XY  NBB  N  NH1   0  -0.586   6.6275   1.1839  -0.1795
 9XY  CBA  C  CH2   0  -0.291   5.8713   2.3762   0.1363
 9XY  CAZ  C  CH2   0  -0.206   4.4103   2.2386  -0.2216
 9XY  OAY  O  O2    0  -0.467   3.8369   1.2152   0.5728
 9XY  CAN  C  CR6   0   0.373   2.5364   0.9146   0.4011
 9XY  CAM  C  CR16  0  -0.372   1.6959   1.5370  -0.5193
 9XY  CAL  C  CR16  0  -0.279   0.3652   1.1486  -0.6084
 9XY  CAO  C  CR16  0  -0.337   2.0167  -0.0876   1.2239
 9XY  CAP  C  CR16  0  -0.266   0.6935  -0.4655   1.1140
 9XY  CAI  C  CR6   0   0.012  -0.1615   0.1346   0.1857
 9XY  CAH  C  C     0   0.044  -1.5895  -0.2469   0.0707
 9XY  CAE  C  CR6   0  -0.001  -2.5351   0.8956   0.0340
 9XY  CAD  C  CR16  0  -0.277  -2.5257   1.8601   1.0440
 9XY  CAC  C  CR16  0  -0.323  -3.3947   2.9364   1.0258
 9XY  CAB  C  CR6   0   0.341  -4.2936   3.0879  -0.0295
 9XY  OAG  O  OH1   0  -0.632  -5.1195   4.1530  -0.0061
 9XY  CAA  C  CR16  0  -0.373  -4.3013   2.1507  -1.0577
 9XY  CAF  C  CR16  0  -0.278  -3.4296   1.0720  -1.0180
 9XY  CAJ  C  C     0   0.059  -2.0056  -1.5287   0.0204
 9XY  CAQ  C  CH2   0  -0.516  -3.4542  -1.9389   0.0767
 9XY  CAS  C  CH3   0  -0.659  -3.9651  -2.5348  -1.2330
 9XY  CAR  C  CR6   0   0.039  -1.0496  -2.6550  -0.1177
 9XY  CAT  C  CR16  0  -0.271  -0.1444  -2.6932  -1.1790
 9XY  CAU  C  CR16  0  -0.240   0.7333  -3.7562  -1.3290
 9XY  CAV  C  CR16  0  -0.272   0.7239  -4.8048  -0.4176
 9XY  CAW  C  CR16  0  -0.240  -0.1786  -4.7837   0.6374
 9XY  CAX  C  CR16  0  -0.306  -1.0629  -3.7235   0.7789
 9XY  H1   H  HCH3  0   0.222   8.1491   1.4135   1.2323
 9XY  H2   H  HCH3  0   0.232   8.5731   0.4274  -0.1625
 9XY  H3   H  HCH3  0   0.193   8.5200   2.1907  -0.3081
 9XY  H4   H  HNH1  0   0.342   6.5406   0.9936  -1.1706
 9XY  H6   H  HCH2  0   0.230   5.9665   2.5816   1.2072
 9XY  H7   H  HCH2  0   0.205   6.2455   3.2750  -0.3800
 9XY  H8   H  HCH2  0   0.233   3.9031   3.1933  -0.0440
 9XY  H9   H  HCH2  0   0.223   4.3036   2.0021  -1.2877
 9XY  H10  H  HCR6  0   0.275   2.0533   2.3252  -1.1679
 9XY  H11  H  HCR6  0   0.248  -0.2718   1.6497  -1.3270
 9XY  H12  H  HCR6  0   0.255   2.6597  -0.5614   1.9554
 9XY  H13  H  HCR6  0   0.249   0.3141  -1.2367   1.7714
 9XY  H14  H  HCR6  0   0.248  -1.8287   1.7644   1.8677
 9XY  H15  H  HCR6  0   0.262  -3.3788   3.6651   1.8269
 9XY  H16  H  HOH1  0   0.474  -5.6840   4.1558  -0.7871
 9XY  H17  H  HCR6  0   0.269  -4.9827   2.2601  -1.8942
 9XY  H18  H  HCR6  0   0.258  -3.4436   0.3616  -1.8349
 9XY  H19  H  HCH2  0   0.243  -3.5707  -2.6882   0.8665
 9XY  H20  H  HCH2  0   0.245  -4.0799  -1.0958   0.3694
 9XY  H21  H  HCH3  0   0.232  -5.0060  -2.8445  -1.1342
 9XY  H22  H  HCH3  0   0.226  -3.9087  -1.8118  -2.0476
 9XY  H23  H  HCH3  0   0.227  -3.3862  -3.4109  -1.5275
 9XY  H24  H  HCR6  0   0.246  -0.1330  -1.8816  -1.8955
 9XY  H25  H  HCR6  0   0.252   1.4252  -3.7667  -2.1615
 9XY  H26  H  HCR6  0   0.252   1.4101  -5.6340  -0.5324
 9XY  H27  H  HCR6  0   0.253  -0.1960  -5.5955   1.3532
 9XY  H28  H  HCR6  0   0.250  -1.7557  -3.7230   1.6117

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
 9XY  CBC  NBB  single    1.448  0.020  1.448
 9XY  NBB  CBA  single    1.447  0.020  1.447
 9XY  CBA  CAZ  single    1.511  0.020  1.511
 9XY  CAZ  OAY  single    1.417  0.020  1.417
 9XY  OAY  CAN  single    1.346  0.020  1.346
 9XY  CAM  CAN  aromatic  1.393  0.020  1.393
 9XY  CAM  CAL  aromatic  1.389  0.020  1.389
 9XY  CAN  CAO  aromatic  1.397  0.020  1.397
 9XY  CAL  CAI  aromatic  1.391  0.020  1.391
 9XY  CAO  CAP  aromatic  1.381  0.020  1.381
 9XY  CAI  CAP  aromatic  1.397  0.020  1.397
 9XY  CAI  CAH  single    1.482  0.020  1.482
 9XY  CAC  CAD  aromatic  1.383  0.020  1.383
 9XY  CAC  CAB  aromatic  1.395  0.020  1.395
 9XY  OAG  CAB  single    1.348  0.020  1.348
 9XY  CAD  CAE  aromatic  1.397  0.020  1.397
 9XY  CAU  CAT  aromatic  1.387  0.020  1.387
 9XY  CAU  CAV  aromatic  1.389  0.020  1.389
 9XY  CAB  CAA  aromatic  1.391  0.020  1.391
 9XY  CAT  CAR  aromatic  1.395  0.020  1.395
 9XY  CAE  CAH  single    1.483  0.020  1.483
 9XY  CAE  CAF  aromatic  1.392  0.020  1.392
 9XY  CAH  CAJ  double    1.349  0.020  1.349
 9XY  CAA  CAF  aromatic  1.387  0.020  1.387
 9XY  CAV  CAW  aromatic  1.388  0.020  1.388
 9XY  CAR  CAJ  single    1.484  0.020  1.484
 9XY  CAR  CAX  aromatic  1.395  0.020  1.395
 9XY  CAJ  CAQ  single    1.507  0.020  1.507
 9XY  CAW  CAX  aromatic  1.388  0.020  1.388
 9XY  CAQ  CAS  single    1.527  0.020  1.527
 9XY  CBC  H1   single    0.970  0.020  1.090
 9XY  CBC  H2   single    0.970  0.020  1.090
 9XY  CBC  H3   single    0.970  0.020  1.090
 9XY  NBB  H4   single    0.890  0.020  1.040
 9XY  CBA  H6   single    0.970  0.020  1.090
 9XY  CBA  H7   single    0.970  0.020  1.090
 9XY  CAZ  H8   single    0.970  0.020  1.090
 9XY  CAZ  H9   single    0.970  0.020  1.090
 9XY  CAM  H10  single    0.930  0.020  1.080
 9XY  CAL  H11  single    0.930  0.020  1.080
 9XY  CAO  H12  single    0.930  0.020  1.080
 9XY  CAP  H13  single    0.930  0.020  1.080
 9XY  CAD  H14  single    0.930  0.020  1.080
 9XY  CAC  H15  single    0.930  0.020  1.080
 9XY  OAG  H16  single    0.850  0.020  0.980
 9XY  CAA  H17  single    0.930  0.020  1.080
 9XY  CAF  H18  single    0.930  0.020  1.080
 9XY  CAQ  H19  single    0.970  0.020  1.090
 9XY  CAQ  H20  single    0.970  0.020  1.090
 9XY  CAS  H21  single    0.970  0.020  1.090
 9XY  CAS  H22  single    0.970  0.020  1.090
 9XY  CAS  H23  single    0.970  0.020  1.090
 9XY  CAT  H24  single    0.930  0.020  1.080
 9XY  CAU  H25  single    0.930  0.020  1.080
 9XY  CAV  H26  single    0.930  0.020  1.080
 9XY  CAW  H27  single    0.930  0.020  1.080
 9XY  CAX  H28  single    0.930  0.020  1.080

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
 9XY  H3   CBC  H2   107.90  3.000
 9XY  H3   CBC  H1   107.29  3.000
 9XY  H2   CBC  H1   107.54  3.000
 9XY  H3   CBC  NBB  114.20  3.000
 9XY  H2   CBC  NBB  109.86  3.000
 9XY  H1   CBC  NBB  109.81  3.000
 9XY  H4   NBB  CBA  108.87  3.000
 9XY  H4   NBB  CBC  108.91  3.000
 9XY  CBA  NBB  CBC  112.30  3.000
 9XY  H7   CBA  H6   106.01  3.000
 9XY  H7   CBA  CAZ  106.96  3.000
 9XY  H6   CBA  CAZ  109.46  3.000
 9XY  H7   CBA  NBB  113.10  3.000
 9XY  H6   CBA  NBB  108.83  3.000
 9XY  CAZ  CBA  NBB  112.26  3.000
 9XY  H9   CAZ  H8   107.48  3.000
 9XY  H9   CAZ  OAY  110.47  3.000
 9XY  H8   CAZ  OAY  110.56  3.000
 9XY  H9   CAZ  CBA  110.12  3.000
 9XY  H8   CAZ  CBA  109.27  3.000
 9XY  OAY  CAZ  CBA  108.93  3.000
 9XY  CAN  OAY  CAZ  118.74  3.000
 9XY  CAO  CAN  CAM  119.03  3.000
 9XY  CAO  CAN  OAY  116.39  3.000
 9XY  CAM  CAN  OAY  124.58  3.000
 9XY  H10  CAM  CAL  118.81  3.000
 9XY  H10  CAM  CAN  121.50  3.000
 9XY  CAL  CAM  CAN  119.69  3.000
 9XY  H11  CAL  CAI  119.54  3.000
 9XY  H11  CAL  CAM  118.46  3.000
 9XY  CAI  CAL  CAM  121.99  3.000
 9XY  H12  CAO  CAP  120.20  3.000
 9XY  H12  CAO  CAN  119.39  3.000
 9XY  CAP  CAO  CAN  120.40  3.000
 9XY  H13  CAP  CAI  119.68  3.000
 9XY  H13  CAP  CAO  118.87  3.000
 9XY  CAI  CAP  CAO  121.45  3.000
 9XY  CAH  CAI  CAP  122.03  3.000
 9XY  CAH  CAI  CAL  120.52  3.000
 9XY  CAP  CAI  CAL  117.41  3.000
 9XY  CAJ  CAH  CAE  122.30  3.000
 9XY  CAJ  CAH  CAI  123.00  3.000
 9XY  CAE  CAH  CAI  114.69  3.000
 9XY  CAF  CAE  CAD  117.60  3.000
 9XY  CAF  CAE  CAH  121.73  3.000
 9XY  CAD  CAE  CAH  120.64  3.000
 9XY  H14  CAD  CAC  118.87  3.000
 9XY  H14  CAD  CAE  119.55  3.000
 9XY  CAC  CAD  CAE  121.57  3.000
 9XY  H15  CAC  CAB  119.74  3.000
 9XY  H15  CAC  CAD  120.30  3.000
 9XY  CAB  CAC  CAD  119.96  3.000
 9XY  CAA  CAB  OAG  122.80  3.000
 9XY  CAA  CAB  CAC  119.32  3.000
 9XY  OAG  CAB  CAC  117.88  3.000
 9XY  H16  OAG  CAB  110.32  3.000
 9XY  H17  CAA  CAF  119.69  3.000
 9XY  H17  CAA  CAB  120.37  3.000
 9XY  CAF  CAA  CAB  119.94  3.000
 9XY  H18  CAF  CAA  118.71  3.000
 9XY  H18  CAF  CAE  119.69  3.000
 9XY  CAA  CAF  CAE  121.59  3.000
 9XY  CAR  CAJ  CAQ  114.60  3.000
 9XY  CAQ  CAJ  CAH  123.65  3.000
 9XY  CAR  CAJ  CAH  121.74  3.000
 9XY  H20  CAQ  H19  105.94  3.000
 9XY  H20  CAQ  CAS  109.89  3.000
 9XY  H19  CAQ  CAS  108.42  3.000
 9XY  H20  CAQ  CAJ  110.57  3.000
 9XY  H19  CAQ  CAJ  108.39  3.000
 9XY  CAS  CAQ  CAJ  113.32  3.000
 9XY  H23  CAS  H22  107.66  3.000
 9XY  H23  CAS  H21  107.64  3.000
 9XY  H22  CAS  H21  107.78  3.000
 9XY  H23  CAS  CAQ  111.56  3.000
 9XY  H22  CAS  CAQ  111.38  3.000
 9XY  H21  CAS  CAQ  110.64  3.000
 9XY  CAX  CAR  CAT  118.30  3.000
 9XY  CAX  CAR  CAJ  121.03  3.000
 9XY  CAT  CAR  CAJ  120.63  3.000
 9XY  H24  CAT  CAU  119.77  3.000
 9XY  H24  CAT  CAR  119.32  3.000
 9XY  CAU  CAT  CAR  120.92  3.000
 9XY  H25  CAU  CAV  120.09  3.000
 9XY  H25  CAU  CAT  119.68  3.000
 9XY  CAV  CAU  CAT  120.23  3.000
 9XY  H26  CAV  CAW  120.28  3.000
 9XY  H26  CAV  CAU  120.29  3.000
 9XY  CAW  CAV  CAU  119.43  3.000
 9XY  H27  CAW  CAX  119.68  3.000
 9XY  H27  CAW  CAV  120.10  3.000
 9XY  CAX  CAW  CAV  120.22  3.000
 9XY  H28  CAX  CAW  119.10  3.000
 9XY  H28  CAX  CAR  119.99  3.000
 9XY  CAW  CAX  CAR  120.90  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
 9XY  CONST_01  CAI  CAL  CAM  CAN    0.00   0.0  0
 9XY  CONST_02  CAI  CAP  CAO  CAN    0.00   0.0  0
 9XY  CONST_03  CAP  CAO  CAN  CAM    0.00   0.0  0
 9XY  CONST_04  CAP  CAI  CAL  CAM    0.00   0.0  0
 9XY  CONST_05  CAO  CAN  CAM  CAL    0.00   0.0  0
 9XY  CONST_06  CAO  CAP  CAI  CAL    0.00   0.0  0
 9XY  CONST_07  CAB  CAC  CAD  CAE    0.00   0.0  0
 9XY  CONST_08  CAB  CAA  CAF  CAE    0.00   0.0  0
 9XY  CONST_09  CAA  CAB  CAC  CAD    0.00   0.0  0
 9XY  CONST_10  CAA  CAF  CAE  CAD    0.00   0.0  0
 9XY  CONST_11  CAF  CAE  CAD  CAC    0.00   0.0  0
 9XY  CONST_12  CAF  CAA  CAB  CAC    0.00   0.0  0
 9XY  CONST_13  CAV  CAU  CAT  CAR    0.00   0.0  0
 9XY  CONST_14  CAV  CAW  CAX  CAR    0.00   0.0  0
 9XY  CONST_15  CAW  CAV  CAU  CAT    0.00   0.0  0
 9XY  CONST_16  CAW  CAX  CAR  CAT    0.00   0.0  0
 9XY  CONST_17  CAX  CAR  CAT  CAU    0.00   0.0  0
 9XY  CONST_18  CAX  CAW  CAV  CAU    0.00   0.0  0
 9XY  CONST_19  CAL  CAM  CAN  OAY  180.00   0.0  0
 9XY  CONST_20  CAP  CAO  CAN  OAY  180.00   0.0  0
 9XY  CONST_21  CAH  CAI  CAL  CAM  180.00   0.0  0
 9XY  CONST_22  CAH  CAI  CAP  CAO  180.00   0.0  0
 9XY  CONST_23  CAC  CAD  CAE  CAH  180.00   0.0  0
 9XY  CONST_24  CAA  CAF  CAE  CAH  180.00   0.0  0
 9XY  CONST_25  OAG  CAB  CAC  CAD  180.00   0.0  0
 9XY  CONST_26  CAF  CAA  CAB  OAG  180.00   0.0  0
 9XY  CONST_27  CAU  CAT  CAR  CAJ  180.00   0.0  0
 9XY  CONST_28  CAW  CAX  CAR  CAJ  180.00   0.0  0
 9XY  CONST_29  H11  CAL  CAM  CAN  180.00   0.0  0
 9XY  CONST_30  H13  CAP  CAO  CAN  180.00   0.0  0
 9XY  CONST_31  H12  CAO  CAN  CAM  180.00   0.0  0
 9XY  CONST_32  H10  CAM  CAN  CAO  180.00   0.0  0
 9XY  CONST_33  H15  CAC  CAD  CAE  180.00   0.0  0
 9XY  CONST_34  H17  CAA  CAF  CAE  180.00   0.0  0
 9XY  CONST_35  H18  CAF  CAE  CAD  180.00   0.0  0
 9XY  CONST_36  H14  CAD  CAC  CAB  180.00   0.0  0
 9XY  CONST_37  H25  CAU  CAT  CAR  180.00   0.0  0
 9XY  CONST_38  H27  CAW  CAX  CAR  180.00   0.0  0
 9XY  CONST_39  H26  CAV  CAU  CAT  180.00   0.0  0
 9XY  CONST_40  H28  CAX  CAR  CAT  180.00   0.0  0
 9XY  CONST_41  H24  CAT  CAU  CAV  180.00   0.0  0
 9XY  Var_01    CAE  CAH  CAI  CAL  -45.75  30.0  2
 9XY  Var_02    CAD  CAE  CAH  CAI  -54.57  30.0  2
 9XY  Var_03    CAR  CAJ  CAH  CAI   -8.88   0.0  2
 9XY  Var_04    CAM  CAN  OAY  CAZ    0.40  30.0  2
 9XY  Var_05    CAT  CAR  CAJ  CAH  -55.55  30.0  2
 9XY  Var_06    H8   CAZ  OAY  CAN   60.77  30.0  1
 9XY  Var_07    CAZ  CBA  NBB  CBC  179.42  30.0  3
 9XY  Var_08    OAY  CAZ  CBA  NBB   63.97  30.0  3
 9XY  Var_09    H1   CBC  NBB  CBA   65.63  30.0  3
 9XY  Var_10    H21  CAS  CAQ  CAJ  178.22  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
 9XY  plan-1  OAY  0.020
 9XY  plan-1  CAN  0.020
 9XY  plan-1  CAM  0.020
 9XY  plan-1  CAL  0.020
 9XY  plan-1  CAO  0.020
 9XY  plan-1  CAP  0.020
 9XY  plan-1  CAI  0.020
 9XY  plan-1  CAH  0.020
 9XY  plan-1  H10  0.020
 9XY  plan-1  H11  0.020
 9XY  plan-1  H12  0.020
 9XY  plan-1  H13  0.020
 9XY  plan-2  CAH  0.020
 9XY  plan-2  CAE  0.020
 9XY  plan-2  CAD  0.020
 9XY  plan-2  CAC  0.020
 9XY  plan-2  CAB  0.020
 9XY  plan-2  OAG  0.020
 9XY  plan-2  CAA  0.020
 9XY  plan-2  CAF  0.020
 9XY  plan-2  H14  0.020
 9XY  plan-2  H15  0.020
 9XY  plan-2  H17  0.020
 9XY  plan-2  H18  0.020
 9XY  plan-3  CAJ  0.020
 9XY  plan-3  CAR  0.020
 9XY  plan-3  CAT  0.020
 9XY  plan-3  CAU  0.020
 9XY  plan-3  CAV  0.020
 9XY  plan-3  CAW  0.020
 9XY  plan-3  CAX  0.020
 9XY  plan-3  H24  0.020
 9XY  plan-3  H25  0.020
 9XY  plan-3  H26  0.020
 9XY  plan-3  H27  0.020
 9XY  plan-3  H28  0.020
 9XY  plan-4  CAI  0.020
 9XY  plan-4  CAH  0.020
 9XY  plan-4  CAE  0.020
 9XY  plan-4  CAJ  0.020
 9XY  plan-4  CAQ  0.020
 9XY  plan-4  CAR  0.020

