# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 00:50:20 2021
#   Inital geometry file: a 85 line input string
#   Ligand name: 4-methoxy-N-methyl-L-tryptophan
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN[C@@H](Cc1c[nH]c2cccc(OC)c12)C(O)=O
#
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
 O7D  O7D  4-methoxy-N-methyl-L-tryptophan  L-peptide  34  18  .  2022-03-23  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_O7D
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
 O7D  CCT   C  CH3   0  -0.530  54.0657  -22.1174  -19.4861
 O7D  CCV   C  CH1   0  -0.160  52.0458  -21.3067  -20.5416
 O7D  CCW   C  CH2   0  -0.542  51.3879  -21.0841  -21.9210
 O7D  CCX   C  CR5   0   0.026  52.2669  -20.3274  -22.8618
 O7D  CCY   C  CR15  0  -0.091  52.9920  -20.8772  -23.8835
 O7D  CDA   C  CR56  0   0.365  53.4671  -18.7022  -23.9432
 O7D  CDB   C  CR56  0  -0.070  52.5633  -18.9218  -22.8851
 O7D  CDC   C  CR6   0   0.272  52.1349  -17.8174  -22.1237
 O7D  CDD   C  CR16  0  -0.418  52.6272  -16.5598  -22.4303
 O7D  CDE   C  CR16  0  -0.270  53.5344  -16.3846  -23.4919
 O7D  CDF   C  CR16  0  -0.330  53.9686  -17.4368  -24.2652
 O7D  CDH   C  CH3   0  -0.434  50.7789  -17.0091  -20.3529
 O7D  CDI   C  C     0   0.519  51.0167  -21.9702  -19.6479
 O7D  NCU   N  NH1   0  -0.598  53.2398  -22.1019  -20.6774
 O7D  NCZ   N  NR15  0  -0.685  53.7069  -19.9089  -24.5271
 O7D  ODG   O  O2    0  -0.464  51.2581  -18.0808  -21.1375
 O7D  ODJ   O  O     0  -0.444  50.2491  -21.3528  -18.9501
 O7D  HCT2  H  HCH3  0   0.238  54.9997  -22.6355  -19.7011
 O7D  HCT3  H  HCH3  0   0.199  54.3134  -21.1186  -19.1014
 O7D  HCT1  H  HCH3  0   0.225  53.5722  -22.6663  -18.6818
 O7D  HCV1  H  HCH1  0   0.245  52.2375  -20.3197  -20.0961
 O7D  HCW1  H  HCH2  0   0.254  51.1515  -22.0587  -22.3549
 O7D  HCW2  H  HCH2  0   0.259  50.4424  -20.5602  -21.7766
 O7D  HCY1  H  HCR5  0   0.285  53.0437  -21.9062  -24.2042
 O7D  HDD1  H  HCR6  0   0.270  52.3244  -15.6899  -21.8631
 O7D  HDE1  H  HCR6  0   0.251  53.8947  -15.3854  -23.7000
 O7D  HDF1  H  HCR6  0   0.255  54.6618  -17.2947  -25.0839
 O7D  HDH2  H  HCH3  0   0.256  50.0907  -17.4400  -19.6299
 O7D  HDH3  H  HCH3  0   0.226  51.5841  -16.5032  -19.8140
 O7D  HDH1  H  HCH3  0   0.226  50.2430  -16.2714  -20.9558
 O7D  H2    H  HNR5  0   0.409  54.3011  -20.0633  -25.3240
 O7D  H1    H  HNH1  0   0.358  53.7811  -21.7294  -21.4478
 O7D  OXT   O  OH1   0  -0.582  51.0027  -23.2913  -19.7501
 O7D  HXT   H  HOH1  0   0.478  50.2962  -23.6503  -19.1923

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
 O7D  CCT  NCU   single    1.450  0.020  1.450
 O7D  CCV  CCW   single    1.544  0.020  1.544
 O7D  CCV  NCU   single    1.441  0.020  1.441
 O7D  CCV  CDI   single    1.516  0.020  1.516
 O7D  CCW  CCX   single    1.494  0.020  1.494
 O7D  CCX  CCY   aromatic  1.368  0.020  1.368
 O7D  CCX  CDB   aromatic  1.437  0.020  1.437
 O7D  CCY  NCZ   aromatic  1.365  0.020  1.365
 O7D  CDA  NCZ   aromatic  1.362  0.020  1.362
 O7D  CDA  CDF   aromatic  1.399  0.020  1.399
 O7D  CDA  CDB   aromatic  1.409  0.020  1.409
 O7D  CDB  CDC   aromatic  1.408  0.020  1.408
 O7D  CDC  ODG   single    1.346  0.020  1.346
 O7D  CDC  CDD   aromatic  1.385  0.020  1.385
 O7D  CDD  CDE   aromatic  1.407  0.020  1.407
 O7D  CDE  CDF   aromatic  1.376  0.020  1.376
 O7D  CDH  ODG   single    1.412  0.020  1.412
 O7D  CDI  ODJ   double    1.207  0.020  1.207
 O7D  CCT  HCT2  single    0.970  0.020  1.090
 O7D  CCT  HCT3  single    0.970  0.020  1.090
 O7D  CCT  HCT1  single    0.970  0.020  1.090
 O7D  CCV  HCV1  single    0.970  0.020  1.090
 O7D  CCW  HCW1  single    0.970  0.020  1.090
 O7D  CCW  HCW2  single    0.970  0.020  1.090
 O7D  CCY  HCY1  single    0.930  0.020  1.080
 O7D  CDD  HDD1  single    0.930  0.020  1.080
 O7D  CDE  HDE1  single    0.930  0.020  1.080
 O7D  CDF  HDF1  single    0.930  0.020  1.080
 O7D  CDH  HDH2  single    0.970  0.020  1.090
 O7D  CDH  HDH3  single    0.970  0.020  1.090
 O7D  CDH  HDH1  single    0.970  0.020  1.090
 O7D  NCZ  H2    single    0.860  0.020  1.020
 O7D  NCU  H1    single    0.890  0.020  1.040
 O7D  CDI  OXT   single    1.325  0.020  1.325
 O7D  OXT  HXT   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
 O7D  HCT1  CCT  HCT3  107.52  3.000
 O7D  HCT1  CCT  HCT2  107.09  3.000
 O7D  HCT3  CCT  HCT2  107.95  3.000
 O7D  HCT1  CCT  NCU   110.69  3.000
 O7D  HCT3  CCT  NCU   113.98  3.000
 O7D  HCT2  CCT  NCU   109.34  3.000
 O7D  HCV1  CCV  NCU   112.90  3.000
 O7D  HCV1  CCV  CDI   105.80  3.000
 O7D  NCU   CCV  CDI   112.12  3.000
 O7D  HCV1  CCV  CCW   107.86  3.000
 O7D  CDI   CCV  CCW   107.48  3.000
 O7D  NCU   CCV  CCW   110.39  3.000
 O7D  HCW2  CCW  HCW1  107.07  3.000
 O7D  HCW2  CCW  CCX   110.50  3.000
 O7D  HCW1  CCW  CCX   109.21  3.000
 O7D  HCW2  CCW  CCV   108.68  3.000
 O7D  HCW1  CCW  CCV   108.56  3.000
 O7D  CCX   CCW  CCV   112.64  3.000
 O7D  CDB   CCX  CCY   105.77  3.000
 O7D  CDB   CCX  CCW   128.86  3.000
 O7D  CCY   CCX  CCW   125.36  3.000
 O7D  HCY1  CCY  NCZ   120.75  3.000
 O7D  HCY1  CCY  CCX   129.10  3.000
 O7D  NCZ   CCY  CCX   110.15  3.000
 O7D  NCZ   CDA  CDF   129.78  3.000
 O7D  CDF   CDA  CDB   122.96  3.000
 O7D  NCZ   CDA  CDB   107.27  3.000
 O7D  CDC   CDB  CDA   118.62  3.000
 O7D  CDC   CDB  CCX   134.09  3.000
 O7D  CDA   CDB  CCX   107.28  3.000
 O7D  ODG   CDC  CDD   124.86  3.000
 O7D  CDD   CDC  CDB   118.97  3.000
 O7D  ODG   CDC  CDB   116.17  3.000
 O7D  HDD1  CDD  CDE   118.41  3.000
 O7D  HDD1  CDD  CDC   120.98  3.000
 O7D  CDE   CDD  CDC   120.61  3.000
 O7D  HDE1  CDE  CDF   119.52  3.000
 O7D  HDE1  CDE  CDD   118.33  3.000
 O7D  CDF   CDE  CDD   122.15  3.000
 O7D  HDF1  CDF  CDE   121.79  3.000
 O7D  HDF1  CDF  CDA   121.51  3.000
 O7D  CDE   CDF  CDA   116.69  3.000
 O7D  HDH1  CDH  HDH3  108.71  3.000
 O7D  HDH1  CDH  HDH2  108.90  3.000
 O7D  HDH3  CDH  HDH2  108.78  3.000
 O7D  HDH1  CDH  ODG   111.85  3.000
 O7D  HDH3  CDH  ODG   112.04  3.000
 O7D  HDH2  CDH  ODG   106.47  3.000
 O7D  OXT   CDI  ODJ   123.21  3.000
 O7D  OXT   CDI  CCV   113.46  3.000
 O7D  ODJ   CDI  CCV   123.28  3.000
 O7D  H1    NCU  CCV   108.16  3.000
 O7D  H1    NCU  CCT   108.94  3.000
 O7D  CCV   NCU  CCT   113.61  3.000
 O7D  H2    NCZ  CDA   125.43  3.000
 O7D  H2    NCZ  CCY   125.03  3.000
 O7D  CDA   NCZ  CCY   109.53  3.000
 O7D  CDH   ODG  CDC   118.67  3.000
 O7D  HXT   OXT  CDI   109.43  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
 O7D  CONST_01  CDA   NCZ  CCY  CCX     0.00   0.0  0
 O7D  CONST_02  NCZ   CDA  CDB  CCX     0.00   0.0  0
 O7D  CONST_03  CDF   CDA  CDB  CCX   180.00   0.0  0
 O7D  CONST_04  CDD   CDC  CDB  CCX   180.00   0.0  0
 O7D  CONST_05  CDA   CDB  CCX  CCY     0.00   0.0  0
 O7D  CONST_06  CDC   CDB  CCX  CCY   180.00   0.0  0
 O7D  CONST_07  CDF   CDA  NCZ  CCY   180.00   0.0  0
 O7D  CONST_08  CDB   CDA  NCZ  CCY     0.00   0.0  0
 O7D  CONST_09  CDD   CDE  CDF  CDA     0.00   0.0  0
 O7D  CONST_10  CDD   CDC  CDB  CDA     0.00   0.0  0
 O7D  CONST_11  NCZ   CCY  CCX  CDB     0.00   0.0  0
 O7D  CONST_12  CDE   CDF  CDA  CDB     0.00   0.0  0
 O7D  CONST_13  CDE   CDD  CDC  CDB     0.00   0.0  0
 O7D  CONST_14  NCZ   CDA  CDB  CDC   180.00   0.0  0
 O7D  CONST_15  CDF   CDA  CDB  CDC     0.00   0.0  0
 O7D  CONST_16  CDF   CDE  CDD  CDC     0.00   0.0  0
 O7D  CONST_17  NCZ   CDA  CDF  CDE   180.00   0.0  0
 O7D  CONST_18  NCZ   CCY  CCX  CCW   180.00   0.0  0
 O7D  CONST_19  CDA   CDB  CCX  CCW   180.00   0.0  0
 O7D  CONST_20  CDC   CDB  CCX  CCW     0.00   0.0  0
 O7D  CONST_21  ODG   CDC  CDB  CCX     0.00   0.0  0
 O7D  CONST_22  ODG   CDC  CDB  CDA   180.00   0.0  0
 O7D  CONST_23  ODG   CDC  CDD  CDE   180.00   0.0  0
 O7D  CONST_24  H2    NCZ  CCY  CCX   180.00   0.0  0
 O7D  CONST_25  HCY1  CCY  NCZ  CDA   180.00   0.0  0
 O7D  CONST_26  HDE1  CDE  CDF  CDA   180.00   0.0  0
 O7D  CONST_27  HDF1  CDF  CDA  CDB   180.00   0.0  0
 O7D  CONST_28  HDD1  CDD  CDC  CDB   180.00   0.0  0
 O7D  CONST_29  HXT   OXT  CDI  CCV   180.00   0.0  0
 O7D  Var_01    CCY   CCX  CCW  CCV   102.31  30.0  2
 O7D  Var_02    HDH2  CDH  ODG  CDC   179.79  30.0  3
 O7D  Var_03    HCT2  CCT  NCU  CCV  -173.32  30.0  3

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
 O7D  chir_01  CCV  CCW  NCU  CDI  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
 O7D  plan-1  CCW   0.020
 O7D  plan-1  CCX   0.020
 O7D  plan-1  CCY   0.020
 O7D  plan-1  CDA   0.020
 O7D  plan-1  CDB   0.020
 O7D  plan-1  CDC   0.020
 O7D  plan-1  CDD   0.020
 O7D  plan-1  CDE   0.020
 O7D  plan-1  CDF   0.020
 O7D  plan-1  NCZ   0.020
 O7D  plan-1  ODG   0.020
 O7D  plan-1  HCY1  0.020
 O7D  plan-1  HDD1  0.020
 O7D  plan-1  HDE1  0.020
 O7D  plan-1  HDF1  0.020
 O7D  plan-1  H2    0.020
 O7D  plan-2  CCV   0.020
 O7D  plan-2  CDI   0.020
 O7D  plan-2  ODJ   0.020
 O7D  plan-2  OXT   0.020
 O7D  plan-2  HXT   0.020

