# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 09:09:57 2021
#   Inital geometry file: a 139 line input string
#   Ligand name: (2R)-6-bromo-9-(2-{[(1S)-1-carboxy-2-phenylethyl]amino}-2-oxoethyl)-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@@H]1CCc2c(C1)n(CC(=O)N[C@@H](Cc3ccccc3)C(O)=O)c4ccc(Br)cc24
#
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
 2VM  2VM  '(2R)-6-bromo-9-(2-{[(1S)-1-carboxy-2-phenylethyl]amino}-2-oxoethyl)-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid'  ligand  55  32  .  2021-08-04  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2VM
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
 2VM  CAM  C   CH2   0  -0.516  39.3379  11.7193  45.2920
 2VM  CAL  C   CH2   0  -0.442  39.8729  12.9392  44.5446
 2VM  CAK  C   CH1   0  -0.405  40.5986  13.8968  45.4885
 2VM  CBD  C   C     0   0.581  41.3226  14.9887  44.7343
 2VM  OBF  O   O     0  -0.437  41.4899  15.0131  43.5405
 2VM  OBE  O   OH1   0  -0.593  41.7948  15.9276  45.5462
 2VM  CAJ  C   CH2   0  -0.517  39.6466  14.4818  46.5470
 2VM  CAH  C   CR5   0   0.330  38.8000  13.3863  47.0879
 2VM  CAI  C   CR5   0  -0.017  38.6494  12.1457  46.5436
 2VM  CAE  C   CR56  0   0.068  37.7451  11.4316  47.3882
 2VM  CAF  C   CR16  0  -0.355  37.2105  10.1417  47.3502
 2VM  CAA  C   CR6   0  -0.121  36.3267   9.7809  48.3476
 2VM  BR   BR  BR    0  -0.068  35.5793   8.0399  48.3306
 2VM  CAB  C   CR16  0  -0.258  35.9545  10.6564  49.3760
 2VM  CAC  C   CR16  0  -0.301  36.4769  11.9361  49.4226
 2VM  CAD  C   CR56  0   0.336  37.3764  12.3085  48.4304
 2VM  NAG  N   NR5   0  -0.615  38.0387  13.4943  48.2345
 2VM  CAO  C   CH2   0  -0.458  37.9007  14.6624  49.0553
 2VM  CAP  C   C     0   0.553  36.7882  15.6236  48.6610
 2VM  OAQ  O   O     0  -0.489  36.6217  16.6453  49.3060
 2VM  N    N   NH1   0  -0.622  36.0537  15.2800  47.5938
 2VM  CA   C   CH1   0  -0.224  34.9745  16.0822  47.0929
 2VM  C    C   C     0   0.571  33.6086  15.6378  47.5981
 2VM  OXT  O   OH1   0  -0.572  33.6794  14.8068  48.6214
 2VM  O    O   O     0  -0.441  32.5766  16.0387  47.1220
 2VM  CB   C   CH2   0  -0.526  34.9987  16.1356  45.5615
 2VM  CG   C   CR6   0   0.141  36.3331  16.5814  45.0238
 2VM  CD1  C   CR16  0  -0.294  36.9332  17.7595  45.4659
 2VM  CE1  C   CR16  0  -0.240  38.1556  18.1705  44.9553
 2VM  CZ   C   CR16  0  -0.269  38.7985  17.4134  43.9834
 2VM  CE2  C   CR16  0  -0.246  38.2078  16.2432  43.5304
 2VM  CD2  C   CR16  0  -0.323  36.9894  15.8279  44.0554
 2VM  H1   H   HCH2  0   0.247  38.6533  11.1663  44.6439
 2VM  H2   H   HCH2  0   0.241  40.1581  11.0303  45.5205
 2VM  H3   H   HCH2  0   0.250  40.5408  12.6130  43.7476
 2VM  H4   H   HCH2  0   0.240  39.0418  13.4661  44.0680
 2VM  H5   H   HCH1  0   0.298  41.3764  13.3329  46.0215
 2VM  H6   H   HOH1  0   0.480  42.2670  16.6017  45.0349
 2VM  H7   H   HCH2  0   0.277  40.2187  14.9613  47.3442
 2VM  H8   H   HCH2  0   0.276  39.0172  15.2596  46.0995
 2VM  H9   H   HCR6  0   0.266  37.4850   9.4533  46.5613
 2VM  H10  H   HCR6  0   0.274  35.2545  10.3428  50.1384
 2VM  H11  H   HCR6  0   0.272  36.1776  12.6121  50.2130
 2VM  H12  H   HCH2  0   0.311  37.7293  14.3613  50.0902
 2VM  H13  H   HCH2  0   0.312  38.8347  15.2258  49.0594
 2VM  H14  H   HNH1  0   0.413  36.2257  14.3964  47.1402
 2VM  H15  H   HCH1  0   0.311  35.1085  17.0956  47.4826
 2VM  H16  H   HOH1  0   0.486  32.7876  14.5864  48.9318
 2VM  H17  H   HCH2  0   0.281  34.2145  16.8178  45.2294
 2VM  H18  H   HCH2  0   0.268  34.7507  15.1524  45.1535
 2VM  H19  H   HCR6  0   0.249  36.4443  18.3725  46.2140
 2VM  H20  H   HCR6  0   0.255  38.6054  19.0873  45.3146
 2VM  H21  H   HCR6  0   0.254  39.7503  17.7347  43.5813
 2VM  H22  H   HCR6  0   0.257  38.6982  15.6463  42.7727
 2VM  H23  H   HCR6  0   0.252  36.5433  14.9045  43.7048

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
 2VM  CE2  CZ   aromatic  1.387  0.020  1.387
 2VM  CE2  CD2  aromatic  1.390  0.020  1.390
 2VM  CZ   CE1  aromatic  1.390  0.020  1.390
 2VM  CD2  CG   aromatic  1.391  0.020  1.391
 2VM  CE1  CD1  aromatic  1.387  0.020  1.387
 2VM  CG   CD1  aromatic  1.394  0.020  1.394
 2VM  CG   CB   single    1.506  0.020  1.506
 2VM  OBF  CBD  double    1.206  0.020  1.206
 2VM  CAL  CAM  single    1.527  0.020  1.527
 2VM  CAL  CAK  single    1.528  0.020  1.528
 2VM  CAM  CAI  single    1.491  0.020  1.491
 2VM  CBD  OBE  single    1.328  0.020  1.328
 2VM  CBD  CAK  single    1.512  0.020  1.512
 2VM  CB   CA   single    1.532  0.020  1.532
 2VM  CAK  CAJ  single    1.539  0.020  1.539
 2VM  CAI  CAE  aromatic  1.429  0.020  1.429
 2VM  CAI  CAH  aromatic  1.363  0.020  1.363
 2VM  CAF  CAE  aromatic  1.397  0.020  1.397
 2VM  CAF  CAA  aromatic  1.381  0.020  1.381
 2VM  CA   C    single    1.523  0.020  1.523
 2VM  CA   N    single    1.435  0.020  1.435
 2VM  CAJ  CAH  single    1.486  0.020  1.486
 2VM  CAE  CAD  aromatic  1.411  0.020  1.411
 2VM  BR   CAA  single    1.895  0.020  1.895
 2VM  CAH  NAG  aromatic  1.381  0.020  1.381
 2VM  CAA  CAB  aromatic  1.401  0.020  1.401
 2VM  C    O    double    1.205  0.020  1.205
 2VM  C    OXT  single    1.320  0.020  1.320
 2VM  N    CAP  single    1.340  0.020  1.340
 2VM  CAD  NAG  aromatic  1.372  0.020  1.372
 2VM  CAD  CAC  aromatic  1.390  0.020  1.390
 2VM  NAG  CAO  single    1.434  0.020  1.434
 2VM  CAB  CAC  aromatic  1.383  0.020  1.383
 2VM  CAP  OAQ  double    1.220  0.020  1.220
 2VM  CAP  CAO  single    1.522  0.020  1.522
 2VM  CAM  H1   single    0.970  0.020  1.090
 2VM  CAM  H2   single    0.970  0.020  1.090
 2VM  CAL  H3   single    0.970  0.020  1.090
 2VM  CAL  H4   single    0.970  0.020  1.090
 2VM  CAK  H5   single    0.970  0.020  1.090
 2VM  OBE  H6   single    0.850  0.020  0.980
 2VM  CAJ  H7   single    0.970  0.020  1.090
 2VM  CAJ  H8   single    0.970  0.020  1.090
 2VM  CAF  H9   single    0.930  0.020  1.080
 2VM  CAB  H10  single    0.930  0.020  1.080
 2VM  CAC  H11  single    0.930  0.020  1.080
 2VM  CAO  H12  single    0.970  0.020  1.090
 2VM  CAO  H13  single    0.970  0.020  1.090
 2VM  N    H14  single    0.860  0.020  1.020
 2VM  CA   H15  single    0.970  0.020  1.090
 2VM  OXT  H16  single    0.850  0.020  0.980
 2VM  CB   H17  single    0.970  0.020  1.090
 2VM  CB   H18  single    0.970  0.020  1.090
 2VM  CD1  H19  single    0.930  0.020  1.080
 2VM  CE1  H20  single    0.930  0.020  1.080
 2VM  CZ   H21  single    0.930  0.020  1.080
 2VM  CE2  H22  single    0.930  0.020  1.080
 2VM  CD2  H23  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
 2VM  H2   CAM  H1   105.93  3.000
 2VM  H2   CAM  CAI  110.52  3.000
 2VM  H1   CAM  CAI  110.69  3.000
 2VM  H2   CAM  CAL  110.02  3.000
 2VM  H1   CAM  CAL  109.47  3.000
 2VM  CAI  CAM  CAL  110.13  3.000
 2VM  H4   CAL  H3   106.94  3.000
 2VM  H4   CAL  CAK  109.17  3.000
 2VM  H3   CAL  CAK  110.38  3.000
 2VM  H4   CAL  CAM  109.38  3.000
 2VM  H3   CAL  CAM  109.48  3.000
 2VM  CAK  CAL  CAM  111.38  3.000
 2VM  H5   CAK  CAJ  107.42  3.000
 2VM  H5   CAK  CBD  105.89  3.000
 2VM  CAJ  CAK  CBD  111.39  3.000
 2VM  H5   CAK  CAL  108.32  3.000
 2VM  CAJ  CAK  CAL  111.67  3.000
 2VM  CBD  CAK  CAL  111.83  3.000
 2VM  OBE  CBD  OBF  122.80  3.000
 2VM  OBE  CBD  CAK  112.08  3.000
 2VM  OBF  CBD  CAK  125.10  3.000
 2VM  H6   OBE  CBD  110.03  3.000
 2VM  H8   CAJ  H7   106.69  3.000
 2VM  H8   CAJ  CAH  110.15  3.000
 2VM  H7   CAJ  CAH  110.88  3.000
 2VM  H8   CAJ  CAK  110.13  3.000
 2VM  H7   CAJ  CAK  110.18  3.000
 2VM  CAH  CAJ  CAK  108.81  3.000
 2VM  NAG  CAH  CAI  110.00  3.000
 2VM  NAG  CAH  CAJ  123.96  3.000
 2VM  CAI  CAH  CAJ  126.04  3.000
 2VM  CAE  CAI  CAH  106.78  3.000
 2VM  CAH  CAI  CAM  123.00  3.000
 2VM  CAE  CAI  CAM  130.22  3.000
 2VM  CAD  CAE  CAF  119.60  3.000
 2VM  CAD  CAE  CAI  106.94  3.000
 2VM  CAF  CAE  CAI  133.45  3.000
 2VM  H9   CAF  CAA  121.52  3.000
 2VM  H9   CAF  CAE  120.67  3.000
 2VM  CAA  CAF  CAE  117.82  3.000
 2VM  CAB  CAA  BR   118.42  3.000
 2VM  CAB  CAA  CAF  122.49  3.000
 2VM  BR   CAA  CAF  119.09  3.000
 2VM  H10  CAB  CAC  119.28  3.000
 2VM  H10  CAB  CAA  120.55  3.000
 2VM  CAC  CAB  CAA  120.17  3.000
 2VM  H11  CAC  CAD  122.21  3.000
 2VM  H11  CAC  CAB  119.87  3.000
 2VM  CAD  CAC  CAB  117.92  3.000
 2VM  NAG  CAD  CAC  130.22  3.000
 2VM  CAC  CAD  CAE  121.99  3.000
 2VM  NAG  CAD  CAE  107.79  3.000
 2VM  CAO  NAG  CAD  125.14  3.000
 2VM  CAO  NAG  CAH  126.30  3.000
 2VM  CAD  NAG  CAH  108.49  3.000
 2VM  H13  CAO  H12  105.87  3.000
 2VM  H13  CAO  CAP  107.50  3.000
 2VM  H12  CAO  CAP  107.76  3.000
 2VM  H13  CAO  NAG  109.90  3.000
 2VM  H12  CAO  NAG  109.45  3.000
 2VM  CAP  CAO  NAG  115.87  3.000
 2VM  N    CAP  OAQ  124.13  3.000
 2VM  OAQ  CAP  CAO  119.45  3.000
 2VM  N    CAP  CAO  116.41  3.000
 2VM  H14  N    CA   117.47  3.000
 2VM  H14  N    CAP  119.31  3.000
 2VM  CA   N    CAP  123.15  3.000
 2VM  H15  CA   CB   108.77  3.000
 2VM  H15  CA   C    105.19  3.000
 2VM  CB   CA   C    110.85  3.000
 2VM  H15  CA   N    107.54  3.000
 2VM  C    CA   N    113.31  3.000
 2VM  CB   CA   N    110.88  3.000
 2VM  O    C    OXT  124.17  3.000
 2VM  OXT  C    CA   113.13  3.000
 2VM  O    C    CA   122.68  3.000
 2VM  H16  OXT  C    109.99  3.000
 2VM  H18  CB   H17  106.60  3.000
 2VM  H18  CB   CG   109.51  3.000
 2VM  H17  CB   CG   110.06  3.000
 2VM  H18  CB   CA   109.76  3.000
 2VM  H17  CB   CA   108.34  3.000
 2VM  CG   CB   CA   112.40  3.000
 2VM  CD2  CG   CD1  118.37  3.000
 2VM  CD1  CG   CB   121.22  3.000
 2VM  CD2  CG   CB   120.40  3.000
 2VM  H19  CD1  CE1  118.95  3.000
 2VM  H19  CD1  CG   120.18  3.000
 2VM  CE1  CD1  CG   120.87  3.000
 2VM  H20  CE1  CZ   120.09  3.000
 2VM  H20  CE1  CD1  119.67  3.000
 2VM  CZ   CE1  CD1  120.25  3.000
 2VM  H21  CZ   CE2  120.25  3.000
 2VM  H21  CZ   CE1  120.34  3.000
 2VM  CE2  CZ   CE1  119.41  3.000
 2VM  H22  CE2  CD2  119.79  3.000
 2VM  H22  CE2  CZ   120.07  3.000
 2VM  CD2  CE2  CZ   120.13  3.000
 2VM  H23  CD2  CE2  119.54  3.000
 2VM  H23  CD2  CG   119.50  3.000
 2VM  CE2  CD2  CG   120.96  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
 2VM  CONST_01  CAF  CAE  CAI  CAH  180.00   0.0  0
 2VM  CONST_02  CAD  CAE  CAI  CAH    0.00   0.0  0
 2VM  CONST_03  CAE  CAD  NAG  CAH    0.00   0.0  0
 2VM  CONST_04  CAC  CAD  NAG  CAH  180.00   0.0  0
 2VM  CONST_05  CAA  CAF  CAE  CAI  180.00   0.0  0
 2VM  CONST_06  NAG  CAD  CAE  CAI    0.00   0.0  0
 2VM  CONST_07  CAC  CAD  CAE  CAI  180.00   0.0  0
 2VM  CONST_08  CAD  NAG  CAH  CAI    0.00   0.0  0
 2VM  CONST_09  NAG  CAH  CAI  CAE    0.00   0.0  0
 2VM  CONST_10  CAB  CAA  CAF  CAE    0.00   0.0  0
 2VM  CONST_11  CAB  CAC  CAD  CAE    0.00   0.0  0
 2VM  CONST_12  NAG  CAD  CAE  CAF  180.00   0.0  0
 2VM  CONST_13  CAC  CAD  CAE  CAF    0.00   0.0  0
 2VM  CONST_14  CAC  CAB  CAA  CAF    0.00   0.0  0
 2VM  CONST_15  CAD  CAE  CAF  CAA    0.00   0.0  0
 2VM  CONST_16  CAD  CAC  CAB  CAA    0.00   0.0  0
 2VM  CONST_17  NAG  CAD  CAC  CAB  180.00   0.0  0
 2VM  CONST_18  CZ   CE2  CD2  CG     0.00   0.0  0
 2VM  CONST_19  CZ   CE1  CD1  CG     0.00   0.0  0
 2VM  CONST_20  CE2  CZ   CE1  CD1    0.00   0.0  0
 2VM  CONST_21  CE2  CD2  CG   CD1    0.00   0.0  0
 2VM  CONST_22  CD2  CE2  CZ   CE1    0.00   0.0  0
 2VM  CONST_23  CD2  CG   CD1  CE1    0.00   0.0  0
 2VM  CONST_24  CAO  NAG  CAH  CAJ    0.00   0.0  0
 2VM  CONST_25  CAO  NAG  CAH  CAI  180.00   0.0  0
 2VM  CONST_26  BR   CAA  CAF  CAE  180.00   0.0  0
 2VM  CONST_27  CAO  NAG  CAD  CAE  180.00   0.0  0
 2VM  CONST_28  CAC  CAB  CAA  BR   180.00   0.0  0
 2VM  CONST_29  CAO  NAG  CAD  CAC    0.00   0.0  0
 2VM  CONST_30  CE2  CD2  CG   CB   180.00   0.0  0
 2VM  CONST_31  CE1  CD1  CG   CB   180.00   0.0  0
 2VM  CONST_32  H9   CAF  CAE  CAI    0.00   0.0  0
 2VM  CONST_33  H11  CAC  CAD  CAE  180.00   0.0  0
 2VM  CONST_34  H10  CAB  CAA  CAF  180.00   0.0  0
 2VM  CONST_35  H22  CE2  CD2  CG   180.00   0.0  0
 2VM  CONST_36  H20  CE1  CD1  CG   180.00   0.0  0
 2VM  CONST_37  H21  CZ   CE1  CD1  180.00   0.0  0
 2VM  CONST_38  H23  CD2  CG   CD1  180.00   0.0  0
 2VM  CONST_39  H19  CD1  CE1  CZ   180.00   0.0  0
 2VM  CONST_40  H6   OBE  CBD  CAK  180.00   0.0  0
 2VM  CONST_41  CA   N    CAP  CAO  180.00   0.0  0
 2VM  CONST_42  CA   N    CAP  OAQ    0.00   0.0  0
 2VM  CONST_43  H14  N    CAP  CAO    0.00   0.0  0
 2VM  CONST_44  H16  OXT  C    CA   180.00   0.0  0
 2VM  Var_01    CAE  CAI  CAM  CAL  163.66  30.0  1
 2VM  Var_02    CAI  CAM  CAL  CAK   46.30  30.0  1
 2VM  Var_03    CAI  CAH  CAJ  CAK  -14.22  30.0  1
 2VM  Var_04    CAP  CAO  NAG  CAH   88.33  30.0  2
 2VM  Var_05    CD2  CG   CB   CA   128.02  30.0  2
 2VM  Var_06    N    CAP  CAO  NAG    0.12  30.0  2

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
 2VM  chir_01  CAK  CAL  CBD  CAJ  negativ
 2VM  chir_02  CA   CB   C    N    negativ

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
 2VM  plan-1  CB   0.020
 2VM  plan-1  CG   0.020
 2VM  plan-1  CD1  0.020
 2VM  plan-1  CE1  0.020
 2VM  plan-1  CZ   0.020
 2VM  plan-1  CE2  0.020
 2VM  plan-1  CD2  0.020
 2VM  plan-1  H19  0.020
 2VM  plan-1  H20  0.020
 2VM  plan-1  H21  0.020
 2VM  plan-1  H22  0.020
 2VM  plan-1  H23  0.020
 2VM  plan-2  CAM  0.020
 2VM  plan-2  CAJ  0.020
 2VM  plan-2  CAH  0.020
 2VM  plan-2  CAI  0.020
 2VM  plan-2  CAE  0.020
 2VM  plan-2  CAF  0.020
 2VM  plan-2  CAA  0.020
 2VM  plan-2  BR   0.020
 2VM  plan-2  CAB  0.020
 2VM  plan-2  CAC  0.020
 2VM  plan-2  CAD  0.020
 2VM  plan-2  NAG  0.020
 2VM  plan-2  CAO  0.020
 2VM  plan-2  H9   0.020
 2VM  plan-2  H10  0.020
 2VM  plan-2  H11  0.020
 2VM  plan-3  CAO  0.020
 2VM  plan-3  CAP  0.020
 2VM  plan-3  OAQ  0.020
 2VM  plan-3  N    0.020
 2VM  plan-3  CA   0.020
 2VM  plan-3  H14  0.020
 2VM  plan-4  CAK  0.020
 2VM  plan-4  CBD  0.020
 2VM  plan-4  OBF  0.020
 2VM  plan-4  OBE  0.020
 2VM  plan-4  H6   0.020
 2VM  plan-5  CA   0.020
 2VM  plan-5  C    0.020
 2VM  plan-5  OXT  0.020
 2VM  plan-5  O    0.020
 2VM  plan-5  H16  0.020

