# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 16:59:35 2020
#   Inital geometry file: a 136 line input string
#   Ligand name: (2S)-2-(4-chlorophenyl)-N-{2-[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]ethyl}-2-(prop-2-yn-1-yloxy)ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(CCNC(=O)[C@@H](OCC#C)c2ccc(Cl)cc2)ccc1OCC#C
#
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
 3UZ  3UZ  (2S)-2-(4-chlorophenyl)-N-{2-[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]ethyl}-2-(prop-2-yn-1-yloxy)ethanamide  ligand  51  29  .  2021-08-04  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_3UZ
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
 3UZ  CAC  C   CR16  0  -0.301  -4.0393  -1.2416   1.0317
 3UZ  CAB  C   CR16  0  -0.196  -4.5642  -2.4920   0.7390
 3UZ  CAA  C   CR6   0  -0.051  -5.1495  -2.7008  -0.4989
 3UZ  CL1  CL  CL    0  -0.127  -5.8133  -4.2564  -0.8772
 3UZ  CAF  C   CR16  0  -0.195  -5.2158  -1.6846  -1.4404
 3UZ  CAE  C   CR16  0  -0.293  -4.6801  -0.4429  -1.1369
 3UZ  CAD  C   CR6   0   0.093  -4.0912  -0.2097   0.1027
 3UZ  CAH  C   CH1   0  -0.101  -3.4649   1.1226   0.4188
 3UZ  OAI  O   O2    0  -0.478  -4.2706   2.1345  -0.1120
 3UZ  CAJ  C   CH2   0  -0.288  -3.8541   3.4314   0.2557
 3UZ  CAK  C   CSP   0   0.242  -4.8488   4.3877  -0.2099
 3UZ  CAL  C   CSP1  0  -0.508  -5.6610   5.1873  -0.5875
 3UZ  CAM  C   C     0   0.508  -2.0653   1.1350  -0.2186
 3UZ  OAN  O   O     0  -0.479  -1.9205   1.3370  -1.4129
 3UZ  NAO  N   NH1   0  -0.633  -1.0670   0.8489   0.6219
 3UZ  CAP  C   CH2   0  -0.236   0.3093   0.6944   0.1957
 3UZ  CAQ  C   CH2   0  -0.562   1.1188  -0.0023   1.2843
 3UZ  CAR  C   CR6   0   0.126   2.5515  -0.1885   0.8710
 3UZ  CAW  C   CR16  0  -0.433   3.4528   0.8760   0.9818
 3UZ  CAV  C   CR6   0   0.323   4.7737   0.7416   0.5906
 3UZ  OAX  O   O2    0  -0.464   5.7048   1.7094   0.6709
 3UZ  CAY  C   CH3   0  -0.438   5.3182   2.9648   1.1922
 3UZ  CAS  C   CR16  0  -0.329   3.0003  -1.3883   0.3534
 3UZ  CAT  C   CR16  0  -0.364   4.3276  -1.5402  -0.0482
 3UZ  CAU  C   CR6   0   0.301   5.2186  -0.4891   0.0663
 3UZ  OAZ  O   O2    0  -0.465   6.5240  -0.5291  -0.2860
 3UZ  CBA  C   CH2   0  -0.341   7.0247  -1.7481  -0.7947
 3UZ  CBB  C   CSP   0   0.281   8.4398  -1.5655  -1.0839
 3UZ  CBC  C   CSP1  0  -0.517   9.6080  -1.4388  -1.3286
 3UZ  H1   H   HCR6  0   0.267  -3.5925  -1.0771   2.0047
 3UZ  H2   H   HCR6  0   0.283  -4.5205  -3.2871   1.4704
 3UZ  H3   H   HCR6  0   0.281  -5.6763  -1.8575  -2.4037
 3UZ  H4   H   HCR6  0   0.266  -4.7283   0.3417  -1.8792
 3UZ  H5   H   HCH1  0   0.267  -3.3799   1.2303   1.5104
 3UZ  H6   H   HCH2  0   0.257  -3.7501   3.5171   1.3449
 3UZ  H7   H   HCH2  0   0.257  -2.8805   3.6879  -0.1792
 3UZ  H8   H   H     0   0.282  -6.3852   5.8944  -0.9219
 3UZ  H9   H   HNH1  0   0.407  -1.2571   0.8142   1.6112
 3UZ  H10  H   HCH2  0   0.248   0.3335   0.1018  -0.7203
 3UZ  H11  H   HCH2  0   0.244   0.7529   1.6672  -0.0373
 3UZ  H12  H   HCH2  0   0.256   1.0729   0.5890   2.2038
 3UZ  H13  H   HCH2  0   0.260   0.6651  -0.9715   1.5040
 3UZ  H14  H   HCR6  0   0.277   3.0982   1.8155   1.3871
 3UZ  H15  H   HCH3  0   0.261   6.2071   3.5905   1.1813
 3UZ  H16  H   HCH3  0   0.229   4.5454   3.4395   0.5818
 3UZ  H17  H   HCH3  0   0.228   4.9552   2.8862   2.2204
 3UZ  H18  H   HCR6  0   0.250   2.3221  -2.2273   0.2581
 3UZ  H19  H   HCR6  0   0.287   4.6425  -2.4960  -0.4441
 3UZ  H20  H   HCH2  0   0.268   6.9006  -2.5619  -0.0708
 3UZ  H21  H   HCH2  0   0.268   6.4998  -2.0440  -1.7103
 3UZ  H22  H   H     0   0.282  10.6459  -1.3230  -1.5436

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
 3UZ  CAY  OAX  single    1.413  0.020  1.413
 3UZ  CBC  CBB  triple    1.200  0.020  1.200
 3UZ  OAZ  CAU  single    1.353  0.020  1.353
 3UZ  OAZ  CBA  single    1.413  0.020  1.413
 3UZ  CBB  CBA  single    1.456  0.020  1.456
 3UZ  CAU  CAT  aromatic  1.383  0.020  1.383
 3UZ  CAU  CAV  aromatic  1.410  0.020  1.410
 3UZ  OAX  CAV  single    1.345  0.020  1.345
 3UZ  CAT  CAS  aromatic  1.395  0.020  1.395
 3UZ  CAV  CAW  aromatic  1.384  0.020  1.384
 3UZ  CAS  CAR  aromatic  1.382  0.020  1.382
 3UZ  CAW  CAR  aromatic  1.399  0.020  1.399
 3UZ  CAR  CAQ  single    1.503  0.020  1.503
 3UZ  CAQ  CAP  single    1.525  0.020  1.525
 3UZ  CAP  NAO  single    1.449  0.020  1.449
 3UZ  CAB  CAC  aromatic  1.387  0.020  1.387
 3UZ  CAB  CAA  aromatic  1.385  0.020  1.385
 3UZ  CL1  CAA  single    1.733  0.020  1.733
 3UZ  NAO  CAM  single    1.336  0.020  1.336
 3UZ  CAC  CAD  aromatic  1.389  0.020  1.389
 3UZ  CAA  CAF  aromatic  1.387  0.020  1.387
 3UZ  CAM  OAN  double    1.220  0.020  1.220
 3UZ  CAM  CAH  single    1.538  0.020  1.538
 3UZ  CAD  CAH  single    1.506  0.020  1.506
 3UZ  CAD  CAE  aromatic  1.392  0.020  1.392
 3UZ  CAF  CAE  aromatic  1.386  0.020  1.386
 3UZ  CAH  OAI  single    1.398  0.020  1.398
 3UZ  OAI  CAJ  single    1.411  0.020  1.411
 3UZ  CAJ  CAK  single    1.456  0.020  1.456
 3UZ  CAK  CAL  triple    1.201  0.020  1.201
 3UZ  CAC  H1   single    0.929  0.020  1.085
 3UZ  CAB  H2   single    0.929  0.020  1.085
 3UZ  CAF  H3   single    0.929  0.020  1.085
 3UZ  CAE  H4   single    0.929  0.020  1.085
 3UZ  CAH  H5   single    0.939  0.020  1.096
 3UZ  CAJ  H6   single    0.939  0.020  1.096
 3UZ  CAJ  H7   single    0.939  0.020  1.096
 3UZ  CAL  H8   single    0.913  0.020  1.066
 3UZ  NAO  H9   single    0.868  0.020  1.013
 3UZ  CAP  H10  single    0.939  0.020  1.096
 3UZ  CAP  H11  single    0.939  0.020  1.096
 3UZ  CAQ  H12  single    0.939  0.020  1.096
 3UZ  CAQ  H13  single    0.939  0.020  1.096
 3UZ  CAW  H14  single    0.929  0.020  1.085
 3UZ  CAY  H15  single    0.939  0.020  1.096
 3UZ  CAY  H16  single    0.939  0.020  1.096
 3UZ  CAY  H17  single    0.939  0.020  1.096
 3UZ  CAS  H18  single    0.929  0.020  1.085
 3UZ  CAT  H19  single    0.929  0.020  1.085
 3UZ  CBA  H20  single    0.939  0.020  1.096
 3UZ  CBA  H21  single    0.939  0.020  1.096
 3UZ  CBC  H22  single    0.913  0.020  1.066

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
 3UZ  H1   CAC  CAD  120.21  3.000
 3UZ  H1   CAC  CAB  118.85  3.000
 3UZ  CAD  CAC  CAB  120.94  3.000
 3UZ  H2   CAB  CAA  120.72  3.000
 3UZ  H2   CAB  CAC  120.31  3.000
 3UZ  CAA  CAB  CAC  118.97  3.000
 3UZ  CAF  CAA  CL1  119.42  3.000
 3UZ  CAF  CAA  CAB  121.10  3.000
 3UZ  CL1  CAA  CAB  119.48  3.000
 3UZ  H3   CAF  CAE  120.18  3.000
 3UZ  H3   CAF  CAA  120.52  3.000
 3UZ  CAE  CAF  CAA  119.30  3.000
 3UZ  H4   CAE  CAD  120.58  3.000
 3UZ  H4   CAE  CAF  118.85  3.000
 3UZ  CAD  CAE  CAF  120.57  3.000
 3UZ  CAH  CAD  CAE  120.74  3.000
 3UZ  CAE  CAD  CAC  119.13  3.000
 3UZ  CAH  CAD  CAC  120.08  3.000
 3UZ  H5   CAH  CAM  109.89  3.000
 3UZ  H5   CAH  OAI  110.51  3.000
 3UZ  CAM  CAH  OAI  111.17  3.000
 3UZ  H5   CAH  CAD  109.09  3.000
 3UZ  OAI  CAH  CAD  108.72  3.000
 3UZ  CAM  CAH  CAD  107.38  3.000
 3UZ  CAJ  OAI  CAH  113.34  3.000
 3UZ  H7   CAJ  H6   106.93  3.000
 3UZ  H7   CAJ  CAK  109.02  3.000
 3UZ  H6   CAJ  CAK  109.31  3.000
 3UZ  H7   CAJ  OAI  111.94  3.000
 3UZ  H6   CAJ  OAI  111.01  3.000
 3UZ  CAK  CAJ  OAI  108.58  3.000
 3UZ  CAL  CAK  CAJ  180.00  3.000
 3UZ  H8   CAL  CAK  180.00  3.000
 3UZ  NAO  CAM  OAN  124.24  3.000
 3UZ  OAN  CAM  CAH  121.00  3.000
 3UZ  NAO  CAM  CAH  114.68  3.000
 3UZ  H9   NAO  CAP  117.65  3.000
 3UZ  H9   NAO  CAM  118.94  3.000
 3UZ  CAP  NAO  CAM  123.20  3.000
 3UZ  H11  CAP  H10  107.16  3.000
 3UZ  H11  CAP  CAQ  110.06  3.000
 3UZ  H10  CAP  CAQ  109.84  3.000
 3UZ  H11  CAP  NAO  110.66  3.000
 3UZ  H10  CAP  NAO  109.01  3.000
 3UZ  CAQ  CAP  NAO  110.05  3.000
 3UZ  H13  CAQ  H12  107.04  3.000
 3UZ  H13  CAQ  CAR  109.96  3.000
 3UZ  H12  CAQ  CAR  109.76  3.000
 3UZ  H13  CAQ  CAP  109.17  3.000
 3UZ  H12  CAQ  CAP  109.31  3.000
 3UZ  CAR  CAQ  CAP  111.49  3.000
 3UZ  CAS  CAR  CAW  118.76  3.000
 3UZ  CAW  CAR  CAQ  119.88  3.000
 3UZ  CAS  CAR  CAQ  121.35  3.000
 3UZ  H14  CAW  CAV  120.16  3.000
 3UZ  H14  CAW  CAR  118.60  3.000
 3UZ  CAV  CAW  CAR  121.23  3.000
 3UZ  CAU  CAV  OAX  115.58  3.000
 3UZ  OAX  CAV  CAW  125.01  3.000
 3UZ  CAU  CAV  CAW  119.41  3.000
 3UZ  CAY  OAX  CAV  118.14  3.000
 3UZ  H17  CAY  H16  108.76  3.000
 3UZ  H17  CAY  H15  108.80  3.000
 3UZ  H16  CAY  H15  108.82  3.000
 3UZ  H17  CAY  OAX  111.95  3.000
 3UZ  H16  CAY  OAX  111.91  3.000
 3UZ  H15  CAY  OAX  106.50  3.000
 3UZ  H18  CAS  CAT  119.09  3.000
 3UZ  H18  CAS  CAR  120.15  3.000
 3UZ  CAT  CAS  CAR  120.76  3.000
 3UZ  H19  CAT  CAU  120.97  3.000
 3UZ  H19  CAT  CAS  118.60  3.000
 3UZ  CAU  CAT  CAS  120.43  3.000
 3UZ  OAZ  CAU  CAT  125.29  3.000
 3UZ  CAT  CAU  CAV  119.41  3.000
 3UZ  OAZ  CAU  CAV  115.29  3.000
 3UZ  CBA  OAZ  CAU  117.48  3.000
 3UZ  H21  CBA  H20  107.28  3.000
 3UZ  H21  CBA  CBB  109.47  3.000
 3UZ  H20  CBA  CBB  109.53  3.000
 3UZ  H21  CBA  OAZ  111.34  3.000
 3UZ  H20  CBA  OAZ  111.27  3.000
 3UZ  CBB  CBA  OAZ  107.93  3.000
 3UZ  CBC  CBB  CBA  180.00  3.000
 3UZ  H22  CBC  CBB  180.00  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
 3UZ  CONST_01  CAF  CAA  CAB  CAC     0.00   0.0  0
 3UZ  CONST_02  CAF  CAE  CAD  CAC     0.00   0.0  0
 3UZ  CONST_03  CAE  CAD  CAC  CAB     0.00   0.0  0
 3UZ  CONST_04  CAE  CAF  CAA  CAB     0.00   0.0  0
 3UZ  CONST_05  CAD  CAC  CAB  CAA     0.00   0.0  0
 3UZ  CONST_06  CAD  CAE  CAF  CAA     0.00   0.0  0
 3UZ  CONST_07  CAU  CAT  CAS  CAR     0.00   0.0  0
 3UZ  CONST_08  CAU  CAV  CAW  CAR     0.00   0.0  0
 3UZ  CONST_09  CAT  CAU  CAV  CAW     0.00   0.0  0
 3UZ  CONST_10  CAT  CAS  CAR  CAW     0.00   0.0  0
 3UZ  CONST_11  CAS  CAT  CAU  CAV     0.00   0.0  0
 3UZ  CONST_12  CAS  CAR  CAW  CAV     0.00   0.0  0
 3UZ  CONST_13  CL1  CAA  CAB  CAC   180.00   0.0  0
 3UZ  CONST_14  CAH  CAD  CAC  CAB   180.00   0.0  0
 3UZ  CONST_15  CAE  CAF  CAA  CL1   180.00   0.0  0
 3UZ  CONST_16  CAH  CAD  CAE  CAF   180.00   0.0  0
 3UZ  CONST_17  CAT  CAS  CAR  CAQ   180.00   0.0  0
 3UZ  CONST_18  CAV  CAW  CAR  CAQ   180.00   0.0  0
 3UZ  CONST_19  OAX  CAV  CAW  CAR   180.00   0.0  0
 3UZ  CONST_20  OAZ  CAU  CAV  CAW   180.00   0.0  0
 3UZ  CONST_21  CAT  CAU  CAV  OAX   180.00   0.0  0
 3UZ  CONST_22  OAZ  CAU  CAT  CAS   180.00   0.0  0
 3UZ  CONST_23  H4   CAE  CAD  CAC   180.00   0.0  0
 3UZ  CONST_24  H3   CAF  CAA  CAB   180.00   0.0  0
 3UZ  CONST_25  H1   CAC  CAB  CAA   180.00   0.0  0
 3UZ  CONST_26  H2   CAB  CAA  CAF   180.00   0.0  0
 3UZ  CONST_27  H19  CAT  CAS  CAR   180.00   0.0  0
 3UZ  CONST_28  H18  CAS  CAR  CAW   180.00   0.0  0
 3UZ  CONST_29  H14  CAW  CAR  CAS   180.00   0.0  0
 3UZ  CONST_30  CAP  NAO  CAM  CAH   180.00   0.0  0
 3UZ  CONST_31  CAP  NAO  CAM  OAN     0.00   0.0  0
 3UZ  CONST_32  H9   NAO  CAM  CAH     0.00   0.0  0
 3UZ  Var_01    CAS  CAR  CAQ  CAP   -98.03  30.0  2
 3UZ  Var_02    CAU  CAV  OAX  CAY  -179.84  30.0  2
 3UZ  Var_03    CAR  CAQ  CAP  NAO   179.58  30.0  1
 3UZ  Var_04    CBB  CBA  OAZ  CAU  -179.14  30.0  3
 3UZ  Var_05    H15  CAY  OAX  CAV   179.38  30.0  3
 3UZ  Var_06    CAK  CAJ  OAI  CAH  -173.10  30.0  3
 3UZ  Var_07    CAQ  CAP  NAO  CAM  -164.05  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
 3UZ  chir_01  CAH  CAM  CAD  OAI  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
 3UZ  plan-1  CAC  0.020
 3UZ  plan-1  CAB  0.020
 3UZ  plan-1  CAA  0.020
 3UZ  plan-1  CL1  0.020
 3UZ  plan-1  CAF  0.020
 3UZ  plan-1  CAE  0.020
 3UZ  plan-1  CAD  0.020
 3UZ  plan-1  CAH  0.020
 3UZ  plan-1  H1   0.020
 3UZ  plan-1  H2   0.020
 3UZ  plan-1  H3   0.020
 3UZ  plan-1  H4   0.020
 3UZ  plan-2  CAQ  0.020
 3UZ  plan-2  CAR  0.020
 3UZ  plan-2  CAW  0.020
 3UZ  plan-2  CAV  0.020
 3UZ  plan-2  OAX  0.020
 3UZ  plan-2  CAS  0.020
 3UZ  plan-2  CAT  0.020
 3UZ  plan-2  CAU  0.020
 3UZ  plan-2  OAZ  0.020
 3UZ  plan-2  H14  0.020
 3UZ  plan-2  H18  0.020
 3UZ  plan-2  H19  0.020
 3UZ  plan-3  CAH  0.020
 3UZ  plan-3  CAM  0.020
 3UZ  plan-3  OAN  0.020
 3UZ  plan-3  NAO  0.020
 3UZ  plan-3  CAP  0.020
 3UZ  plan-3  H9   0.020

