# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 13:20:16 2022
#   Inital geometry file: a 135 line input string
#   Ligand name: (2R)-N~4~-hydroxy-N~1~-[(1S)-1-(1H-indol-3-ylmethyl)-2-(methylamino)-2-oxoethyl]-2-(2-methylpropyl)butanediamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)CC(=O)NO
#
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
 GM6  GM6  (2R)-N~4~-hydroxy-N~1~-[(1S)-1-(1H-indol-3-ylmethyl)-2-(methylamino)-2-oxoethyl]-2-(2-methylpropyl)butanediamide  ligand  56  28  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GM6
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
 GM6  OAG   O  OH1   0  -0.544  -6.0386   0.3542   1.7437
 GM6  NAF   N  NH1   0  -0.374  -4.8487   1.0058   1.8592
 GM6  CAD   C  C     0   0.519  -3.6940   0.3363   1.6822
 GM6  OAE   O  O     0  -0.470  -3.6330  -0.8756   1.5699
 GM6  CAC   C  CH2   0  -0.573  -2.4699   1.2240   1.7239
 GM6  CAB   C  CH1   0  -0.412  -1.4732   0.9124   0.6076
 GM6  CAK   C  C     0   0.595  -0.0773   1.3658   0.9962
 GM6  OAL   O  O     0  -0.490   0.1407   2.3314   1.7136
 GM6  NAM   N  NH1   0  -0.654   0.9107   0.6489   0.4370
 GM6  CAN   C  CH1   0  -0.142   2.2990   1.0050   0.5559
 GM6  CAY   C  C     0   0.536   2.5102   2.4597   0.1342
 GM6  OAZ   O  O     0  -0.493   1.9649   2.9248  -0.8544
 GM6  NBB   N  NH1   0  -0.624   3.3970   3.1355   0.8718
 GM6  CBA   C  CH3   0  -0.513   3.7777   4.4948   0.5701
 GM6  CAO   C  CH2   0  -0.572   3.1547   0.1127  -0.3621
 GM6  CAP   C  CR5   0  -0.005   2.9217  -1.3485  -0.1574
 GM6  CAT   C  CR15  0  -0.068   3.5405  -2.1632   0.7499
 GM6  NAU   N  NR15  0  -0.684   3.0253  -3.4246   0.6780
 GM6  CAR   C  CR56  0   0.362   2.0540  -3.4651  -0.2777
 GM6  CAV   C  CR16  0  -0.305   1.2474  -4.5182  -0.7058
 GM6  CAX   C  CR16  0  -0.282   0.3326  -4.2555  -1.7072
 GM6  CAW   C  CR16  0  -0.263   0.2233  -2.9773  -2.2790
 GM6  CAS   C  CR16  0  -0.387   1.0279  -1.9373  -1.8569
 GM6  CAQ   C  CR56  0   0.003   1.9603  -2.1700  -0.8358
 GM6  CAA   C  CH2   0  -0.398  -1.8219   1.6055  -0.7221
 GM6  CAH   C  CH1   0  -0.248  -3.0543   1.0788  -1.4610
 GM6  CAJ   C  CH3   0  -0.647  -3.3549   1.9879  -2.6500
 GM6  CAI   C  CH3   0  -0.659  -2.8677  -0.3605  -1.9302
 GM6  HAG   H  HOH1  0   0.478  -6.3237   0.1504   2.6437
 GM6  HAF   H  HNH1  0   0.415  -4.9071   2.0115   1.7886
 GM6  HAC1  H  HCH2  0   0.290  -2.0075   1.0392   2.6975
 GM6  HAC2  H  HCH2  0   0.261  -2.7392   2.2821   1.7101
 GM6  HAB   H  HCH1  0   0.266  -1.4488  -0.1711   0.4570
 GM6  HAM   H  HNH1  0   0.405   0.6665  -0.1754  -0.0873
 GM6  HAN   H  HCH1  0   0.272   2.6366   0.8609   1.5887
 GM6  HBB   H  HNH1  0   0.404   3.7532   2.7163   1.7139
 GM6  HBA1  H  HCH3  0   0.251   4.5607   4.7957   1.2600
 GM6  HBA2  H  HCH3  0   0.240   4.1637   4.5817  -0.4454
 GM6  HBA3  H  HCH3  0   0.237   2.9400   5.1852   0.6785
 GM6  HAO1  H  HCH2  0   0.263   2.9525   0.3812  -1.4029
 GM6  HAO2  H  HCH2  0   0.275   4.2019   0.3577  -0.1768
 GM6  HAT   H  HCR5  0   0.285   4.3272  -1.9324   1.4513
 GM6  HAU   H  HNR5  0   0.411   3.3234  -4.2007   1.2448
 GM6  HAV   H  HCR6  0   0.262   1.3317  -5.5050  -0.2685
 GM6  HAX   H  HCR6  0   0.252  -0.3121  -5.0502  -2.0595
 GM6  HAW   H  HCR6  0   0.248  -0.5026  -2.8105  -3.0642
 GM6  HAS   H  HCR6  0   0.248   0.9405  -0.9610  -2.3212
 GM6  HAA1  H  HCH2  0   0.236  -1.9512   2.6742  -0.5223
 GM6  HAA2  H  HCH2  0   0.231  -0.9647   1.5281  -1.4004
 GM6  HAH   H  HCH1  0   0.221  -3.9213   1.1218  -0.7932
 GM6  HAJ1  H  HCH3  0   0.215  -2.5265   1.9840  -3.3622
 GM6  HAJ2  H  HCH3  0   0.227  -4.2500   1.6597  -3.1805
 GM6  HAJ3  H  HCH3  0   0.226  -3.5165   3.0195  -2.3325
 GM6  HAI1  H  HCH3  0   0.213  -2.0159  -0.4341  -2.6115
 GM6  HAI2  H  HCH3  0   0.230  -2.6955  -1.0542  -1.1072
 GM6  HAI3  H  HCH3  0   0.229  -3.7503  -0.7116  -2.4673

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
 GM6  OAG  NAF   single    1.362  0.020  1.362
 GM6  OAG  HAG   single    0.850  0.020  0.980
 GM6  NAF  CAD   single    1.346  0.020  1.346
 GM6  NAF  HAF   single    0.860  0.020  1.020
 GM6  CAD  OAE   double    1.219  0.020  1.219
 GM6  CAD  CAC   single    1.513  0.020  1.513
 GM6  CAC  CAB   single    1.529  0.020  1.529
 GM6  CAC  HAC1  single    0.970  0.020  1.090
 GM6  CAC  HAC2  single    0.970  0.020  1.090
 GM6  CAB  CAK   single    1.518  0.020  1.518
 GM6  CAB  CAA   single    1.540  0.020  1.540
 GM6  CAB  HAB   single    0.970  0.020  1.090
 GM6  CAK  OAL   double    1.223  0.020  1.223
 GM6  CAK  NAM   single    1.343  0.020  1.343
 GM6  NAM  CAN   single    1.438  0.020  1.438
 GM6  NAM  HAM   single    0.860  0.020  1.020
 GM6  CAN  CAY   single    1.529  0.020  1.529
 GM6  CAN  CAO   single    1.540  0.020  1.540
 GM6  CAN  HAN   single    0.970  0.020  1.090
 GM6  CAY  OAZ   double    1.221  0.020  1.221
 GM6  CAY  NBB   single    1.337  0.020  1.337
 GM6  NBB  CBA   single    1.444  0.020  1.444
 GM6  NBB  HBB   single    0.860  0.020  1.020
 GM6  CBA  HBA1  single    0.970  0.020  1.090
 GM6  CBA  HBA2  single    0.970  0.020  1.090
 GM6  CBA  HBA3  single    0.970  0.020  1.090
 GM6  CAO  CAP   single    1.494  0.020  1.494
 GM6  CAO  HAO1  single    0.970  0.020  1.090
 GM6  CAO  HAO2  single    0.970  0.020  1.090
 GM6  CAP  CAT   aromatic  1.367  0.020  1.367
 GM6  CAP  CAQ   aromatic  1.435  0.020  1.435
 GM6  CAT  NAU   aromatic  1.364  0.020  1.364
 GM6  CAT  HAT   single    0.930  0.020  1.080
 GM6  NAU  CAR   aromatic  1.363  0.020  1.363
 GM6  NAU  HAU   single    0.860  0.020  1.020
 GM6  CAR  CAV   aromatic  1.394  0.020  1.394
 GM6  CAR  CAQ   aromatic  1.413  0.020  1.413
 GM6  CAV  CAX   aromatic  1.382  0.020  1.382
 GM6  CAV  HAV   single    0.930  0.020  1.080
 GM6  CAX  CAW   aromatic  1.404  0.020  1.404
 GM6  CAX  HAX   single    0.930  0.020  1.080
 GM6  CAW  CAS   aromatic  1.381  0.020  1.381
 GM6  CAW  HAW   single    0.930  0.020  1.080
 GM6  CAS  CAQ   aromatic  1.402  0.020  1.402
 GM6  CAS  HAS   single    0.930  0.020  1.080
 GM6  CAA  CAH   single    1.530  0.020  1.530
 GM6  CAA  HAA1  single    0.970  0.020  1.090
 GM6  CAA  HAA2  single    0.970  0.020  1.090
 GM6  CAH  CAJ   single    1.527  0.020  1.527
 GM6  CAH  CAI   single    1.525  0.020  1.525
 GM6  CAH  HAH   single    0.970  0.020  1.090
 GM6  CAJ  HAJ1  single    0.970  0.020  1.090
 GM6  CAJ  HAJ2  single    0.970  0.020  1.090
 GM6  CAJ  HAJ3  single    0.970  0.020  1.090
 GM6  CAI  HAI1  single    0.970  0.020  1.090
 GM6  CAI  HAI2  single    0.970  0.020  1.090
 GM6  CAI  HAI3  single    0.970  0.020  1.090

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
 GM6  HAG   OAG  NAF   106.25  3.000
 GM6  HAF   NAF  CAD   122.38  3.000
 GM6  HAF   NAF  OAG   114.84  3.000
 GM6  CAD   NAF  OAG   120.03  3.000
 GM6  CAC   CAD  OAE   123.07  3.000
 GM6  CAC   CAD  NAF   113.49  3.000
 GM6  OAE   CAD  NAF   123.33  3.000
 GM6  HAC2  CAC  HAC1  106.21  3.000
 GM6  HAC2  CAC  CAB   110.43  3.000
 GM6  HAC1  CAC  CAB   109.88  3.000
 GM6  HAC2  CAC  CAD   111.64  3.000
 GM6  HAC1  CAC  CAD   105.52  3.000
 GM6  CAB   CAC  CAD   112.83  3.000
 GM6  HAB   CAB  CAA   109.39  3.000
 GM6  HAB   CAB  CAK   108.09  3.000
 GM6  CAA   CAB  CAK   107.15  3.000
 GM6  HAB   CAB  CAC   108.47  3.000
 GM6  CAA   CAB  CAC   113.03  3.000
 GM6  CAK   CAB  CAC   110.59  3.000
 GM6  NAM   CAK  OAL   122.34  3.000
 GM6  NAM   CAK  CAB   114.24  3.000
 GM6  OAL   CAK  CAB   123.36  3.000
 GM6  HAM   NAM  CAN   118.67  3.000
 GM6  HAM   NAM  CAK   118.39  3.000
 GM6  CAN   NAM  CAK   122.94  3.000
 GM6  HAN   CAN  CAO   108.33  3.000
 GM6  HAN   CAN  CAY   110.02  3.000
 GM6  CAO   CAN  CAY   108.06  3.000
 GM6  HAN   CAN  NAM   110.04  3.000
 GM6  CAO   CAN  NAM   110.10  3.000
 GM6  CAY   CAN  NAM   110.25  3.000
 GM6  NBB   CAY  OAZ   123.40  3.000
 GM6  NBB   CAY  CAN   114.86  3.000
 GM6  OAZ   CAY  CAN   121.59  3.000
 GM6  HBB   NBB  CBA   118.30  3.000
 GM6  HBB   NBB  CAY   119.09  3.000
 GM6  CBA   NBB  CAY   122.39  3.000
 GM6  HBA3  CBA  HBA2  108.31  3.000
 GM6  HBA3  CBA  HBA1  108.37  3.000
 GM6  HBA2  CBA  HBA1  108.33  3.000
 GM6  HBA3  CBA  NBB   111.88  3.000
 GM6  HBA2  CBA  NBB   111.30  3.000
 GM6  HBA1  CBA  NBB   108.56  3.000
 GM6  HAO2  CAO  HAO1  106.49  3.000
 GM6  HAO2  CAO  CAP   110.24  3.000
 GM6  HAO1  CAO  CAP   109.98  3.000
 GM6  HAO2  CAO  CAN   107.57  3.000
 GM6  HAO1  CAO  CAN   108.80  3.000
 GM6  CAP   CAO  CAN   113.48  3.000
 GM6  CAQ   CAP  CAT   106.01  3.000
 GM6  CAQ   CAP  CAO   126.85  3.000
 GM6  CAT   CAP  CAO   127.10  3.000
 GM6  HAT   CAT  NAU   120.49  3.000
 GM6  HAT   CAT  CAP   129.33  3.000
 GM6  NAU   CAT  CAP   110.18  3.000
 GM6  HAU   NAU  CAR   125.67  3.000
 GM6  HAU   NAU  CAT   124.85  3.000
 GM6  CAR   NAU  CAT   109.48  3.000
 GM6  CAQ   CAR  CAV   122.18  3.000
 GM6  CAQ   CAR  NAU   107.27  3.000
 GM6  CAV   CAR  NAU   130.55  3.000
 GM6  HAV   CAV  CAX   121.18  3.000
 GM6  HAV   CAV  CAR   121.30  3.000
 GM6  CAX   CAV  CAR   117.53  3.000
 GM6  HAX   CAX  CAW   119.30  3.000
 GM6  HAX   CAX  CAV   119.39  3.000
 GM6  CAW   CAX  CAV   121.31  3.000
 GM6  HAW   CAW  CAS   119.77  3.000
 GM6  HAW   CAW  CAX   119.20  3.000
 GM6  CAS   CAW  CAX   121.04  3.000
 GM6  HAS   CAS  CAQ   120.98  3.000
 GM6  HAS   CAS  CAW   120.01  3.000
 GM6  CAQ   CAS  CAW   119.01  3.000
 GM6  CAS   CAQ  CAR   118.93  3.000
 GM6  CAS   CAQ  CAP   134.00  3.000
 GM6  CAR   CAQ  CAP   107.07  3.000
 GM6  HAA2  CAA  HAA1  105.92  3.000
 GM6  HAA2  CAA  CAH   107.87  3.000
 GM6  HAA1  CAA  CAH   109.21  3.000
 GM6  HAA2  CAA  CAB   109.00  3.000
 GM6  HAA1  CAA  CAB   107.97  3.000
 GM6  CAH   CAA  CAB   116.39  3.000
 GM6  HAH   CAH  CAI   108.75  3.000
 GM6  HAH   CAH  CAJ   107.20  3.000
 GM6  CAI   CAH  CAJ   110.27  3.000
 GM6  HAH   CAH  CAA   109.25  3.000
 GM6  CAI   CAH  CAA   112.01  3.000
 GM6  CAJ   CAH  CAA   109.24  3.000
 GM6  HAJ3  CAJ  HAJ2  107.72  3.000
 GM6  HAJ3  CAJ  HAJ1  107.78  3.000
 GM6  HAJ2  CAJ  HAJ1  107.70  3.000
 GM6  HAJ3  CAJ  CAH   111.44  3.000
 GM6  HAJ2  CAJ  CAH   111.17  3.000
 GM6  HAJ1  CAJ  CAH   110.87  3.000
 GM6  HAI3  CAI  HAI2  107.13  3.000
 GM6  HAI3  CAI  HAI1  107.56  3.000
 GM6  HAI2  CAI  HAI1  107.73  3.000
 GM6  HAI3  CAI  CAH   110.86  3.000
 GM6  HAI2  CAI  CAH   112.80  3.000
 GM6  HAI1  CAI  CAH   110.53  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
 GM6  CONST_01  CAR   NAU  CAT  CAP     0.00   0.0  0
 GM6  CONST_02  NAU   CAR  CAQ  CAP     0.00   0.0  0
 GM6  CONST_03  CAV   CAR  CAQ  CAP   180.00   0.0  0
 GM6  CONST_04  CAW   CAS  CAQ  CAP   180.00   0.0  0
 GM6  CONST_05  CAR   CAQ  CAP  CAT     0.00   0.0  0
 GM6  CONST_06  CAS   CAQ  CAP  CAT   180.00   0.0  0
 GM6  CONST_07  CAV   CAR  NAU  CAT   180.00   0.0  0
 GM6  CONST_08  CAQ   CAR  NAU  CAT     0.00   0.0  0
 GM6  CONST_09  CAQ   CAP  CAT  NAU     0.00   0.0  0
 GM6  CONST_10  CAX   CAV  CAR  NAU   180.00   0.0  0
 GM6  CONST_11  CAS   CAQ  CAR  NAU   180.00   0.0  0
 GM6  CONST_12  CAW   CAX  CAV  CAR     0.00   0.0  0
 GM6  CONST_13  CAW   CAS  CAQ  CAR     0.00   0.0  0
 GM6  CONST_14  CAS   CAQ  CAR  CAV     0.00   0.0  0
 GM6  CONST_15  CAS   CAW  CAX  CAV     0.00   0.0  0
 GM6  CONST_16  CAQ   CAR  CAV  CAX     0.00   0.0  0
 GM6  CONST_17  CAQ   CAS  CAW  CAX     0.00   0.0  0
 GM6  CONST_18  NAU   CAT  CAP  CAO   180.00   0.0  0
 GM6  CONST_19  CAR   CAQ  CAP  CAO   180.00   0.0  0
 GM6  CONST_20  CAS   CAQ  CAP  CAO     0.00   0.0  0
 GM6  CONST_21  HAU   NAU  CAT  CAP   180.00   0.0  0
 GM6  CONST_22  HAS   CAS  CAQ  CAP     0.00   0.0  0
 GM6  CONST_23  HAV   CAV  CAR  NAU     0.00   0.0  0
 GM6  CONST_24  HAT   CAT  NAU  CAR   180.00   0.0  0
 GM6  CONST_25  HAX   CAX  CAV  CAR   180.00   0.0  0
 GM6  CONST_26  HAW   CAW  CAX  CAV   180.00   0.0  0
 GM6  CONST_27  OAE   CAD  NAF  OAG     0.00   0.0  0
 GM6  CONST_28  CAC   CAD  NAF  OAG   180.00   0.0  0
 GM6  CONST_29  CAN   NAM  CAK  CAB   180.00   0.0  0
 GM6  CONST_30  CAN   NAM  CAK  OAL     0.00   0.0  0
 GM6  CONST_31  CBA   NBB  CAY  CAN   180.00   0.0  0
 GM6  CONST_32  CBA   NBB  CAY  OAZ     0.00   0.0  0
 GM6  CONST_33  HAF   NAF  CAD  OAE   180.00   0.0  0
 GM6  CONST_34  HAM   NAM  CAK  CAB     0.00   0.0  0
 GM6  CONST_35  HBB   NBB  CAY  CAN     0.00   0.0  0
 GM6  Var_01    CAT   CAP  CAO  CAN   -86.93  30.0  2
 GM6  Var_02    CAB   CAC  CAD  NAF  -135.40  30.0  3
 GM6  Var_03    CAJ   CAH  CAA  CAB   172.71  30.0  3
 GM6  Var_04    HBA1  CBA  NBB  CAY  -175.71  30.0  3
 GM6  Var_05    HAJ1  CAJ  CAH  CAA    62.15  30.0  3
 GM6  Var_06    HAI1  CAI  CAH  CAA   -59.95  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
 GM6  chir_01  CAB  CAC  CAK  CAA  positiv
 GM6  chir_02  CAN  NAM  CAY  CAO  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
 GM6  plan-1  CAO  0.020
 GM6  plan-1  CAP  0.020
 GM6  plan-1  CAT  0.020
 GM6  plan-1  NAU  0.020
 GM6  plan-1  CAR  0.020
 GM6  plan-1  CAV  0.020
 GM6  plan-1  CAX  0.020
 GM6  plan-1  CAW  0.020
 GM6  plan-1  CAS  0.020
 GM6  plan-1  CAQ  0.020
 GM6  plan-1  HAT  0.020
 GM6  plan-1  HAU  0.020
 GM6  plan-1  HAV  0.020
 GM6  plan-1  HAX  0.020
 GM6  plan-1  HAW  0.020
 GM6  plan-1  HAS  0.020
 GM6  plan-2  OAG  0.020
 GM6  plan-2  NAF  0.020
 GM6  plan-2  CAD  0.020
 GM6  plan-2  OAE  0.020
 GM6  plan-2  CAC  0.020
 GM6  plan-2  HAF  0.020
 GM6  plan-3  CAB  0.020
 GM6  plan-3  CAK  0.020
 GM6  plan-3  OAL  0.020
 GM6  plan-3  NAM  0.020
 GM6  plan-3  CAN  0.020
 GM6  plan-3  HAM  0.020
 GM6  plan-4  CAN  0.020
 GM6  plan-4  CAY  0.020
 GM6  plan-4  OAZ  0.020
 GM6  plan-4  NBB  0.020
 GM6  plan-4  CBA  0.020
 GM6  plan-4  HBB  0.020

