# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 03:45:37 2020
#   Inital geometry file: a 142 line input string
#   Ligand name: N-[(1R)-2-(benzyloxy)-1-cyanoethyl]-N~2~-(morpholin-4-ylcarbonyl)-L-leucinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](COCc2ccccc2)C#N
#
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
 BLN  BLN  N-[(1R)-2-(benzyloxy)-1-cyanoethyl]-N~2~-(morpholin-4-ylcarbonyl)-L-leucinamide  ligand  59  29  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BLN
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
 BLN  C1    C  C     0   0.758   3.3841   0.7911   0.4209
 BLN  C2    C  CH2   0  -0.307   5.6186   1.7001   0.6423
 BLN  C3    C  CH2   0  -0.192   6.9067   1.2573   1.3076
 BLN  C5    C  CH2   0  -0.179   6.6838  -0.8983   0.4972
 BLN  C6    C  CH2   0  -0.338   5.3722  -0.5694  -0.1968
 BLN  O1    O  O     0  -0.543   2.8945   1.8314   0.8493
 BLN  O2    O  O2    0  -0.481   7.5330   0.2191   0.5875
 BLN  N1    N  NT    0  -0.513   4.7339   0.5608   0.4550
 BLN  N     N  NH1   0  -0.694   2.6036  -0.2118  -0.0676
 BLN  CA    C  CH1   0  -0.201   1.1847  -0.0205  -0.2511
 BLN  CB    C  CH2   0  -0.409   0.8779   0.6928  -1.5788
 BLN  CG    C  CH1   0  -0.260  -0.5853   1.0473  -1.8469
 BLN  CD1   C  CH3   0  -0.656  -1.1389   2.0283  -0.8170
 BLN  CD2   C  CH3   0  -0.647  -0.7150   1.6259  -3.2531
 BLN  C     C  C     0   0.578   0.5340  -1.3948  -0.2383
 BLN  O     O  O     0  -0.470   1.0450  -2.3615  -0.7778
 BLN  CB'   C  CH2   0  -0.172  -2.6622  -2.4984   1.2750
 BLN  N'    N  NH1   0  -0.643  -0.6621  -1.4627   0.3733
 BLN  CD    C  CH2   0  -0.210  -4.4710  -1.0358   1.6557
 BLN  C1'   C  CR6   0   0.081  -5.0792   0.2196   1.1058
 BLN  C2'   C  CR16  0  -0.304  -6.3139   0.1953   0.4674
 BLN  C3'   C  CR16  0  -0.241  -6.8536   1.3560  -0.0740
 BLN  C4'   C  CR16  0  -0.265  -6.1555   2.5519   0.0143
 BLN  C5'   C  CR16  0  -0.242  -4.9188   2.5848   0.6492
 BLN  C6'   C  CR16  0  -0.278  -4.3856   1.4252   1.1912
 BLN  C'    C  CSP   0   0.138  -1.9279  -2.9390  -1.0225
 BLN  N40   N  NS    0  -0.258  -2.2938  -3.1602  -2.0894
 BLN  CA'   C  CH1   0  -0.191  -1.4666  -2.6583   0.3475
 BLN  HC21  H  HCH2  0   0.231   5.8447   2.1680  -0.3247
 BLN  HC22  H  HCH2  0   0.265   5.1336   2.4456   1.2671
 BLN  HC31  H  HCH2  0   0.244   7.6029   2.0956   1.3493
 BLN  HC32  H  HCH2  0   0.207   6.6982   0.9378   2.3384
 BLN  HC51  H  HCH2  0   0.247   7.2074  -1.6683  -0.0707
 BLN  HC52  H  HCH2  0   0.209   6.4672  -1.3008   1.4967
 BLN  HC61  H  HCH2  0   0.255   4.7538  -1.4630  -0.1259
 BLN  HC62  H  HCH2  0   0.243   5.5470  -0.3616  -1.2598
 BLN  HN    H  HNH1  0   0.399   3.0085  -0.9581  -0.6089
 BLN  HCA   H  HCH1  0   0.278   0.8105   0.5705   0.5851
 BLN  HCB1  H  HCH2  0   0.235   1.2610   0.0720  -2.3947
 BLN  HCB2  H  HCH2  0   0.243   1.4675   1.6141  -1.5884
 BLN  HCG   H  HCH1  0   0.220  -1.1940   0.1365  -1.8159
 BLN  HD11  H  HCH3  0   0.237  -2.1748   2.2846  -1.0431
 BLN  HD12  H  HCH3  0   0.215  -1.1248   1.6351   0.2014
 BLN  HD13  H  HCH3  0   0.224  -0.5572   2.9531  -0.8109
 BLN  HD21  H  HCH3  0   0.216  -0.1152   2.5326  -3.3602
 BLN  HD22  H  HCH3  0   0.228  -0.3758   0.9134  -4.0069
 BLN  HD23  H  HCH3  0   0.230  -1.7511   1.8826  -3.4780
 BLN  HB'1  H  HCH2  0   0.254  -3.2538  -3.4214   1.2672
 BLN  HB'2  H  HCH2  0   0.256  -2.2879  -2.3493   2.2960
 BLN  HN'   H  HNH1  0   0.413  -1.0926  -0.6256   0.7358
 BLN  HCD1  H  HCH2  0   0.231  -5.2152  -1.8404   1.6921
 BLN  HCD2  H  HCH2  0   0.227  -4.1143  -0.8746   2.6812
 BLN  H2'C  H  HCR6  0   0.254  -6.8592  -0.7380   0.3904
 BLN  H3'C  H  HCR6  0   0.257  -7.8162   1.3232  -0.5678
 BLN  H4'C  H  HCR6  0   0.258  -6.5723   3.4574  -0.4076
 BLN  H5'C  H  HCR6  0   0.257  -4.3726   3.5163   0.7248
 BLN  H6'C  H  HCR6  0   0.247  -3.4240   1.4588   1.6901
 BLN  HA'C  H  HCH1  0   0.346  -0.8833  -3.5195   0.6826
 BLN  OG    O  O2    0  -0.486  -3.3894  -1.3948   0.8166

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
 BLN  C1   O1    double    1.227  0.020  1.227
 BLN  C1   N1    single    1.370  0.020  1.370
 BLN  C1   N     single    1.361  0.020  1.361
 BLN  C2   C3    single    1.516  0.020  1.516
 BLN  C2   N1    single    1.455  0.020  1.455
 BLN  C2   HC21  single    0.970  0.020  1.090
 BLN  C2   HC22  single    0.970  0.020  1.090
 BLN  C3   O2    single    1.410  0.020  1.410
 BLN  C3   HC31  single    0.970  0.020  1.090
 BLN  C3   HC32  single    0.970  0.020  1.090
 BLN  C5   C6    single    1.520  0.020  1.520
 BLN  C5   O2    single    1.406  0.020  1.406
 BLN  C5   HC51  single    0.970  0.020  1.090
 BLN  C5   HC52  single    0.970  0.020  1.090
 BLN  C6   N1    single    1.452  0.020  1.452
 BLN  C6   HC61  single    0.970  0.020  1.090
 BLN  C6   HC62  single    0.970  0.020  1.090
 BLN  N    CA    single    1.443  0.020  1.443
 BLN  N    HN    single    0.890  0.020  1.040
 BLN  CA   CB    single    1.538  0.020  1.538
 BLN  CA   C     single    1.521  0.020  1.521
 BLN  CA   HCA   single    0.970  0.020  1.090
 BLN  CB   CG    single    1.529  0.020  1.529
 BLN  CB   HCB1  single    0.970  0.020  1.090
 BLN  CB   HCB2  single    0.970  0.020  1.090
 BLN  CG   CD1   single    1.526  0.020  1.526
 BLN  CG   CD2   single    1.526  0.020  1.526
 BLN  CG   HCG   single    0.970  0.020  1.090
 BLN  CD1  HD11  single    0.970  0.020  1.090
 BLN  CD1  HD12  single    0.970  0.020  1.090
 BLN  CD1  HD13  single    0.970  0.020  1.090
 BLN  CD2  HD21  single    0.970  0.020  1.090
 BLN  CD2  HD22  single    0.970  0.020  1.090
 BLN  CD2  HD23  single    0.970  0.020  1.090
 BLN  C    O     double    1.219  0.020  1.219
 BLN  C    N'    single    1.345  0.020  1.345
 BLN  CB'  OG    single    1.399  0.020  1.399
 BLN  CB'  CA'   single    1.522  0.020  1.522
 BLN  CB'  HB'1  single    0.970  0.020  1.090
 BLN  CB'  HB'2  single    0.970  0.020  1.090
 BLN  N'   CA'   single    1.441  0.020  1.441
 BLN  N'   HN'   single    0.860  0.020  1.020
 BLN  OG   CD    single    1.415  0.020  1.415
 BLN  CD   C1'   single    1.500  0.020  1.500
 BLN  CD   HCD1  single    0.970  0.020  1.090
 BLN  CD   HCD2  single    0.970  0.020  1.090
 BLN  C1'  C2'   aromatic  1.390  0.020  1.390
 BLN  C1'  C6'   aromatic  1.393  0.020  1.393
 BLN  C2'  C3'   aromatic  1.390  0.020  1.390
 BLN  C2'  H2'C  single    0.930  0.020  1.080
 BLN  C3'  C4'   aromatic  1.388  0.020  1.388
 BLN  C3'  H3'C  single    0.930  0.020  1.080
 BLN  C4'  C5'   aromatic  1.391  0.020  1.391
 BLN  C4'  H4'C  single    0.930  0.020  1.080
 BLN  C5'  C6'   aromatic  1.387  0.020  1.387
 BLN  C5'  H5'C  single    0.930  0.020  1.080
 BLN  C6'  H6'C  single    0.930  0.020  1.080
 BLN  C'   N40   triple    1.149  0.020  1.149
 BLN  C'   CA'   single    1.473  0.020  1.473
 BLN  CA'  HA'C  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
 BLN  N     C1   N1    116.74  3.000
 BLN  N     C1   O1    121.41  3.000
 BLN  N1    C1   O1    121.80  3.000
 BLN  HC22  C2   HC21  107.82  3.000
 BLN  HC22  C2   N1    109.86  3.000
 BLN  HC21  C2   N1    110.22  3.000
 BLN  HC22  C2   C3    109.10  3.000
 BLN  HC21  C2   C3    109.64  3.000
 BLN  N1    C2   C3    110.15  3.000
 BLN  HC32  C3   HC31  107.98  3.000
 BLN  HC32  C3   O2    110.43  3.000
 BLN  HC31  C3   O2    107.57  3.000
 BLN  HC32  C3   C2    109.59  3.000
 BLN  HC31  C3   C2    109.56  3.000
 BLN  O2    C3   C2    111.61  3.000
 BLN  HC52  C5   HC51  108.04  3.000
 BLN  HC52  C5   O2    110.58  3.000
 BLN  HC51  C5   O2    107.73  3.000
 BLN  HC52  C5   C6    108.93  3.000
 BLN  HC51  C5   C6    109.23  3.000
 BLN  O2    C5   C6    112.23  3.000
 BLN  HC62  C6   HC61  108.00  3.000
 BLN  HC62  C6   N1    110.94  3.000
 BLN  HC61  C6   N1    111.08  3.000
 BLN  HC62  C6   C5    110.24  3.000
 BLN  HC61  C6   C5    106.42  3.000
 BLN  N1    C6   C5    110.04  3.000
 BLN  C5    O2   C3    110.46  3.000
 BLN  C6    N1   C2    113.58  3.000
 BLN  C6    N1   C1    123.55  3.000
 BLN  C2    N1   C1    118.09  3.000
 BLN  HN    N    CA    115.16  3.000
 BLN  HN    N    C1    120.56  3.000
 BLN  CA    N    C1    120.76  3.000
 BLN  HCA   CA   C     109.67  3.000
 BLN  HCA   CA   CB    110.01  3.000
 BLN  C     CA   CB    109.94  3.000
 BLN  HCA   CA   N     108.17  3.000
 BLN  C     CA   N     107.45  3.000
 BLN  CB    CA   N     111.55  3.000
 BLN  HCB2  CB   HCB1  106.41  3.000
 BLN  HCB2  CB   CG    108.60  3.000
 BLN  HCB1  CB   CG    109.62  3.000
 BLN  HCB2  CB   CA    106.90  3.000
 BLN  HCB1  CB   CA    108.09  3.000
 BLN  CG    CB   CA    116.72  3.000
 BLN  HCG   CG   CD2   107.10  3.000
 BLN  HCG   CG   CD1   108.27  3.000
 BLN  CD2   CG   CD1   110.32  3.000
 BLN  HCG   CG   CB    109.50  3.000
 BLN  CD2   CG   CB    109.31  3.000
 BLN  CD1   CG   CB    112.19  3.000
 BLN  HD13  CD1  HD12  107.02  3.000
 BLN  HD13  CD1  HD11  107.93  3.000
 BLN  HD12  CD1  HD11  106.87  3.000
 BLN  HD13  CD1  CG    110.78  3.000
 BLN  HD12  CD1  CG    113.16  3.000
 BLN  HD11  CD1  CG    110.83  3.000
 BLN  HD23  CD2  HD22  107.85  3.000
 BLN  HD23  CD2  HD21  107.82  3.000
 BLN  HD22  CD2  HD21  107.67  3.000
 BLN  HD23  CD2  CG    111.09  3.000
 BLN  HD22  CD2  CG    111.26  3.000
 BLN  HD21  CD2  CG    111.00  3.000
 BLN  N'    C    O     122.27  3.000
 BLN  N'    C    CA    115.46  3.000
 BLN  O     C    CA    122.24  3.000
 BLN  HB'2  CB'  HB'1  107.76  3.000
 BLN  HB'2  CB'  CA'   108.26  3.000
 BLN  HB'1  CB'  CA'   109.34  3.000
 BLN  HB'2  CB'  OG    112.02  3.000
 BLN  HB'1  CB'  OG    112.41  3.000
 BLN  CA'   CB'  OG    106.95  3.000
 BLN  HN'   N'   CA'   117.17  3.000
 BLN  HN'   N'   C     120.07  3.000
 BLN  CA'   N'   C     122.01  3.000
 BLN  HCD2  CD   HCD1  107.30  3.000
 BLN  HCD2  CD   C1'   110.57  3.000
 BLN  HCD1  CD   C1'   110.56  3.000
 BLN  HCD2  CD   OG    110.05  3.000
 BLN  HCD1  CD   OG    110.62  3.000
 BLN  C1'   CD   OG    107.75  3.000
 BLN  C6'   C1'  C2'   119.03  3.000
 BLN  C6'   C1'  CD    120.00  3.000
 BLN  C2'   C1'  CD    120.93  3.000
 BLN  H2'C  C2'  C3'   119.75  3.000
 BLN  H2'C  C2'  C1'   119.64  3.000
 BLN  C3'   C2'  C1'   120.61  3.000
 BLN  H3'C  C3'  C4'   120.17  3.000
 BLN  H3'C  C3'  C2'   119.85  3.000
 BLN  C4'   C3'  C2'   119.97  3.000
 BLN  H4'C  C4'  C5'   120.05  3.000
 BLN  H4'C  C4'  C3'   120.16  3.000
 BLN  C5'   C4'  C3'   119.79  3.000
 BLN  H5'C  C5'  C6'   119.89  3.000
 BLN  H5'C  C5'  C4'   120.07  3.000
 BLN  C6'   C5'  C4'   120.05  3.000
 BLN  H6'C  C6'  C5'   119.68  3.000
 BLN  H6'C  C6'  C1'   119.77  3.000
 BLN  C5'   C6'  C1'   120.54  3.000
 BLN  CA'   C'   N40   180.00  3.000
 BLN  HA'C  CA'  C'    107.60  3.000
 BLN  HA'C  CA'  N'    110.50  3.000
 BLN  C'    CA'  N'    110.47  3.000
 BLN  HA'C  CA'  CB'   108.38  3.000
 BLN  C'    CA'  CB'   109.94  3.000
 BLN  N'    CA'  CB'   109.91  3.000
 BLN  CD    OG   CB'   113.77  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
 BLN  CONST_01  C4'   C3'  C2'  C1'     0.00   0.0  0
 BLN  CONST_02  C4'   C5'  C6'  C1'     0.00   0.0  0
 BLN  CONST_03  C5'   C6'  C1'  C2'     0.00   0.0  0
 BLN  CONST_04  C5'   C4'  C3'  C2'     0.00   0.0  0
 BLN  CONST_05  C6'   C1'  C2'  C3'     0.00   0.0  0
 BLN  CONST_06  C6'   C5'  C4'  C3'     0.00   0.0  0
 BLN  CONST_07  C3'   C2'  C1'  CD    180.00   0.0  0
 BLN  CONST_08  C5'   C6'  C1'  CD    180.00   0.0  0
 BLN  CONST_09  H3'C  C3'  C2'  C1'   180.00   0.0  0
 BLN  CONST_10  H5'C  C5'  C6'  C1'   180.00   0.0  0
 BLN  CONST_11  H6'C  C6'  C1'  C2'   180.00   0.0  0
 BLN  CONST_12  H4'C  C4'  C3'  C2'   180.00   0.0  0
 BLN  CONST_13  H2'C  C2'  C3'  C4'   180.00   0.0  0
 BLN  CONST_15  O1    C1   N1   C6    180.00   0.0  0
 BLN  CONST_17  N     C1   N1   C6      0.00   0.0  0
 BLN  CONST_18  CA    N    C1   N1    180.00   0.0  0
 BLN  CONST_20  CA    N    C1   O1      0.00   0.0  0
 BLN  CONST_21  CA'   N'   C    CA    180.00   0.0  0
 BLN  CONST_22  CA'   N'   C    O       0.00   0.0  0
 BLN  CONST_23  HN'   N'   C    CA      0.00   0.0  0
 BLN  Var_01    C5    C6   N1   C2     50.19  30.0  1
 BLN  Var_02    C6    N1   C2   C3    -50.99  30.0  1
 BLN  Var_03    C6    C5   O2   C3     59.38  30.0  1
 BLN  Var_04    N1    C2   C3   O2     55.11  30.0  1
 BLN  Var_05    N1    C6   C5   O2    -53.98  30.0  1
 BLN  Var_06    HC31  C3   O2   C5    179.97  30.0  1
 BLN  Var_07    C2'   C1'  CD   OG    107.47  30.0  2
 BLN  Var_08    C1'   CD   OG   CB'   175.29  30.0  3
 BLN  Var_09    CD1   CG   CB   CA     62.49  30.0  3
 BLN  Var_10    CA'   CB'  OG   CD   -174.29  30.0  1
 BLN  Var_11    HD11  CD1  CG   CB    178.60  30.0  3
 BLN  Var_12    HD21  CD2  CG   CB    -60.47  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
 BLN  chir_01  CA   N   CB   C   negativ
 BLN  chir_02  CA'  N'  CB'  C'  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
 BLN  plan-1  CD    0.020
 BLN  plan-1  C1'   0.020
 BLN  plan-1  C2'   0.020
 BLN  plan-1  C3'   0.020
 BLN  plan-1  C4'   0.020
 BLN  plan-1  C5'   0.020
 BLN  plan-1  C6'   0.020
 BLN  plan-1  H2'C  0.020
 BLN  plan-1  H3'C  0.020
 BLN  plan-1  H4'C  0.020
 BLN  plan-1  H5'C  0.020
 BLN  plan-1  H6'C  0.020
 BLN  plan-2  C1    0.020
 BLN  plan-2  C2    0.020
 BLN  plan-2  C6    0.020
 BLN  plan-2  O1    0.020
 BLN  plan-2  N1    0.020
 BLN  plan-2  N     0.020
 BLN  plan-2  CA    0.020
 BLN  plan-2  HN    0.020
 BLN  plan-3  CA    0.020
 BLN  plan-3  C     0.020
 BLN  plan-3  O     0.020
 BLN  plan-3  N'    0.020
 BLN  plan-3  CA'   0.020
 BLN  plan-3  HN'   0.020

