# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 07:11:55 2022
#   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  33  18  .  2022-03-23  2022-03-23
;
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  -0.520  53.9907  -22.2045  -19.4816
 O7D  CCV   C  CH1    0  -0.159  52.0287  -21.3060  -20.5745
 O7D  CCW   C  CH2    0  -0.531  51.4214  -21.0741  -21.9694
 O7D  CCX   C  CR5    0   0.039  52.3083  -20.3138  -22.9034
 O7D  CCY   C  CR15   0  -0.099  53.0557  -20.8573  -23.9117
 O7D  CDA   C  CR56   0   0.364  53.4989  -18.6758  -23.9842
 O7D  CDB   C  CR56   0  -0.076  52.5846  -18.9027  -22.9351
 O7D  CDC   C  CR6    0   0.271  52.1308  -17.7966  -22.1893
 O7D  CDD   C  CR16   0  -0.418  52.6065  -16.5338  -22.5017
 O7D  CDE   C  CR16   0  -0.268  53.5231  -16.3528  -23.5537
 O7D  CDF   C  CR16   0  -0.329  53.9835  -17.4051  -24.3115
 O7D  CDH   C  CH3    0  -0.433  50.7723  -16.9936  -20.4159
 O7D  CDI   C  C      0   0.386  50.9265  -21.9188  -19.6724
 O7D  NCU   N  NH1    0  -0.594  53.2110  -22.1343  -20.6988
 O7D  NCZ   N  NR15   0  -0.687  53.7661  -19.8819  -24.5552
 O7D  ODG   O  O2     0  -0.462  51.2456  -18.0594  -21.2100
 O7D  ODJ   O  O      0  -0.616  50.1066  -21.0942  -19.2152
 O7D  HCT2  H  HCH3   0   0.219  54.9252  -22.7345  -19.6712
 O7D  HCT3  H  HCH3   0   0.180  54.2471  -21.2222  -19.0560
 O7D  HCT1  H  HCH3   0   0.217  53.4492  -22.7604  -18.7164
 O7D  HCV1  H  HCH1   0   0.176  52.2742  -20.3184  -20.1507
 O7D  HCW1  H  HCH2   0   0.226  51.1958  -22.0501  -22.4096
 O7D  HCW2  H  HCH2   0   0.232  50.4697  -20.5560  -21.8510
 O7D  HCY1  H  HCR5   0   0.276  53.1272  -21.8875  -24.2250
 O7D  HDD1  H  HCR6   0   0.266  52.2802  -15.6635  -21.9488
 O7D  HDE1  H  HCR6   0   0.247  53.8686  -15.3495  -23.7676
 O7D  HDF1  H  HCR6   0   0.250  54.6846  -17.2580  -25.1226
 O7D  HDH2  H  HCH3   0   0.254  50.0916  -17.4311  -19.6893
 O7D  HDH3  H  HCH3   0   0.224  51.5818  -16.4893  -19.8815
 O7D  HDH1  H  HCH3   0   0.224  50.2284  -16.2521  -21.0075
 O7D  H2    H  HNR5   0   0.405  54.3812  -20.0328  -25.3370
 O7D  H1    H  HNH1   0   0.336  53.7950  -21.7406  -21.4274
 O7D  OXT   O  OC    -1  -0.598  50.9106  -23.1533  -19.5117

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    1.447  0.020  1.447
 O7D  CCV  CCW   single    1.539  0.020  1.539
 O7D  CCV  NCU   single    1.449  0.020  1.449
 O7D  CCV  CDI   single    1.551  0.020  1.551
 O7D  CCW  CCX   single    1.496  0.020  1.496
 O7D  CCX  CCY   aromatic  1.368  0.020  1.368
 O7D  CCX  CDB   aromatic  1.438  0.020  1.438
 O7D  CCY  NCZ   aromatic  1.368  0.020  1.368
 O7D  CDA  NCZ   aromatic  1.361  0.020  1.361
 O7D  CDA  CDF   aromatic  1.399  0.020  1.399
 O7D  CDA  CDB   aromatic  1.410  0.020  1.410
 O7D  CDB  CDC   aromatic  1.409  0.020  1.409
 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    1.411  0.020  1.411
 O7D  CDI  ODJ   deloc     1.250  0.020  1.250
 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   deloc     1.245  0.020  1.245

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  107.42  3.000
 O7D  HCT1  CCT  HCT2  107.45  3.000
 O7D  HCT3  CCT  HCT2  107.53  3.000
 O7D  HCT1  CCT  NCU   110.34  3.000
 O7D  HCT3  CCT  NCU   114.04  3.000
 O7D  HCT2  CCT  NCU   109.81  3.000
 O7D  HCV1  CCV  NCU   111.31  3.000
 O7D  HCV1  CCV  CDI   106.78  3.000
 O7D  NCU   CCV  CDI   113.83  3.000
 O7D  HCV1  CCV  CCW   107.54  3.000
 O7D  CDI   CCV  CCW   107.84  3.000
 O7D  NCU   CCV  CCW   109.29  3.000
 O7D  HCW2  CCW  HCW1  106.72  3.000
 O7D  HCW2  CCW  CCX   110.12  3.000
 O7D  HCW1  CCW  CCX   108.93  3.000
 O7D  HCW2  CCW  CCV   108.53  3.000
 O7D  HCW1  CCW  CCV   108.16  3.000
 O7D  CCX   CCW  CCV   114.12  3.000
 O7D  CDB   CCX  CCY   105.58  3.000
 O7D  CDB   CCX  CCW   128.78  3.000
 O7D  CCY   CCX  CCW   125.62  3.000
 O7D  HCY1  CCY  NCZ   120.65  3.000
 O7D  HCY1  CCY  CCX   129.02  3.000
 O7D  NCZ   CCY  CCX   110.33  3.000
 O7D  NCZ   CDA  CDF   129.70  3.000
 O7D  CDF   CDA  CDB   123.02  3.000
 O7D  NCZ   CDA  CDB   107.27  3.000
 O7D  CDC   CDB  CDA   118.45  3.000
 O7D  CDC   CDB  CCX   134.15  3.000
 O7D  CDA   CDB  CCX   107.39  3.000
 O7D  ODG   CDC  CDD   124.61  3.000
 O7D  CDD   CDC  CDB   119.05  3.000
 O7D  ODG   CDC  CDB   116.34  3.000
 O7D  HDD1  CDD  CDE   118.37  3.000
 O7D  HDD1  CDD  CDC   120.98  3.000
 O7D  CDE   CDD  CDC   120.64  3.000
 O7D  HDE1  CDE  CDF   119.55  3.000
 O7D  HDE1  CDE  CDD   118.36  3.000
 O7D  CDF   CDE  CDD   122.10  3.000
 O7D  HDF1  CDF  CDE   121.71  3.000
 O7D  HDF1  CDF  CDA   121.56  3.000
 O7D  CDE   CDF  CDA   116.74  3.000
 O7D  HDH1  CDH  HDH3  108.67  3.000
 O7D  HDH1  CDH  HDH2  108.84  3.000
 O7D  HDH3  CDH  HDH2  108.81  3.000
 O7D  HDH1  CDH  ODG   112.00  3.000
 O7D  HDH3  CDH  ODG   112.04  3.000
 O7D  HDH2  CDH  ODG   106.39  3.000
 O7D  OXT   CDI  ODJ   126.78  3.000
 O7D  OXT   CDI  CCV   118.43  3.000
 O7D  ODJ   CDI  CCV   114.74  3.000
 O7D  H1    NCU  CCV   108.05  3.000
 O7D  H1    NCU  CCT   108.25  3.000
 O7D  CCV   NCU  CCT   113.28  3.000
 O7D  H2    NCZ  CDA   125.38  3.000
 O7D  H2    NCZ  CCY   125.19  3.000
 O7D  CDA   NCZ  CCY   109.43  3.000
 O7D  CDH   ODG  CDC   118.86  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  Var_01    CCY   CCX  CCW  CCV   102.03  30.0  2
 O7D  Var_02    HDH2  CDH  ODG  CDC  -179.07  30.0  3
 O7D  Var_03    HCT2  CCT  NCU  CCV  -172.94  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

