# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 22 23:25:11 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: (2S)-2-cyano-3-(1H-indazol-5-yl)propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)[C@@H](Cc1ccc2[nH]ncc2c1)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
 1LB  1LB  (2S)-2-cyano-3-(1H-indazol-5-yl)propanamide  ligand  26  16  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_1LB
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
 1LB  C01   C  CH1   0  -0.493  -2.2190   0.1695   0.4299
 1LB  C02   C  CSP   0   0.163  -2.0426   1.6058   0.5870
 1LB  N03   N  NS    0  -0.259  -1.8835   2.7380   0.7078
 1LB  C04   C  C     0   0.551  -3.7034  -0.1261   0.1977
 1LB  N05   N  NH2   0  -0.794  -4.1160  -1.2889   0.7047
 1LB  O06   O  O     0  -0.464  -4.3986   0.6399  -0.4449
 1LB  C07   C  CH2   0  -0.510  -1.3894  -0.3580  -0.7662
 1LB  C08   C  CR6   0   0.106   0.0838  -0.1099  -0.5981
 1LB  C09   C  CR16  0  -0.302   0.6731   1.0368  -1.1811
 1LB  C10   C  CR16  0  -0.277   2.0093   1.3329  -1.0442
 1LB  C11   C  CR56  0   0.405   2.7790   0.4409  -0.2906
 1LB  N12   N  NR15  0  -0.544   4.0921   0.4227   0.0350
 1LB  N13   N  N     0  -0.226   4.4154  -0.6358   0.7808
 1LB  C14   C  CR15  0  -0.129   3.3181  -1.3282   0.9545
 1LB  C15   C  CR56  0  -0.067   2.2205  -0.7062   0.2998
 1LB  C16   C  CR16  0  -0.378   0.8570  -0.9800   0.1414
 1LB  H011  H  HCH1  0   0.348  -1.8646  -0.3075   1.3477
 1LB  H051  H  HNH2  0   0.413  -5.0640  -1.5994   0.5609
 1LB  H052  H  HNH2  0   0.418  -3.5197  -1.8735   1.2653
 1LB  H071  H  HCH2  0   0.288  -1.5862  -1.4279  -0.8496
 1LB  H072  H  HCH2  0   0.283  -1.7560   0.1074  -1.6823
 1LB  H091  H  HCR6  0   0.256   0.0475   1.7028  -1.7628
 1LB  H101  H  HCR6  0   0.272   2.4400   2.2133  -1.5018
 1LB  H121  H  HNR5  0   0.417   4.8024   1.0894  -0.2188
 1LB  H141  H  HCR5  0   0.268   3.3274  -2.2399   1.5321
 1LB  H161  H  HCR6  0   0.253   0.4183  -1.8645   0.5887

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
 1LB  N05  C04   single    1.334  0.020  1.334
 1LB  C10  C09   aromatic  1.375  0.020  1.375
 1LB  C10  C11   aromatic  1.399  0.020  1.399
 1LB  C04  O06   double    1.218  0.020  1.218
 1LB  C04  C01   single    1.531  0.020  1.531
 1LB  C09  C08   aromatic  1.415  0.020  1.415
 1LB  C11  N12   aromatic  1.353  0.020  1.353
 1LB  C11  C15   aromatic  1.406  0.020  1.406
 1LB  N12  N13   aromatic  1.335  0.020  1.335
 1LB  C01  C07   single    1.548  0.020  1.548
 1LB  C01  C02   single    1.456  0.020  1.456
 1LB  C08  C07   single    1.503  0.020  1.503
 1LB  C08  C16   aromatic  1.379  0.020  1.379
 1LB  C15  C16   aromatic  1.400  0.020  1.400
 1LB  C15  C14   aromatic  1.421  0.020  1.421
 1LB  N13  C14   aromatic  1.309  0.020  1.309
 1LB  C02  N03   triple    1.150  0.020  1.150
 1LB  C01  H011  single    0.970  0.020  1.090
 1LB  N05  H051  single    0.860  0.020  1.020
 1LB  N05  H052  single    0.860  0.020  1.020
 1LB  C07  H071  single    0.970  0.020  1.090
 1LB  C07  H072  single    0.970  0.020  1.090
 1LB  C09  H091  single    0.930  0.020  1.080
 1LB  C10  H101  single    0.930  0.020  1.080
 1LB  N12  H121  single    0.860  0.020  1.020
 1LB  C14  H141  single    0.930  0.020  1.080
 1LB  C16  H161  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
 1LB  H011  C01  C07   109.03  3.000
 1LB  H011  C01  C04   110.93  3.000
 1LB  C07   C01  C04   109.67  3.000
 1LB  H011  C01  C02   107.50  3.000
 1LB  C07   C01  C02   110.77  3.000
 1LB  C04   C01  C02   108.93  3.000
 1LB  N03   C02  C01   180.00  3.000
 1LB  O06   C04  N05   124.92  3.000
 1LB  O06   C04  C01   120.79  3.000
 1LB  N05   C04  C01   114.23  3.000
 1LB  H052  N05  H051  117.26  3.000
 1LB  H052  N05  C04   122.36  3.000
 1LB  H051  N05  C04   120.35  3.000
 1LB  H072  C07  H071  107.07  3.000
 1LB  H072  C07  C08   110.65  3.000
 1LB  H071  C07  C08   110.31  3.000
 1LB  H072  C07  C01   108.86  3.000
 1LB  H071  C07  C01   107.25  3.000
 1LB  C08   C07  C01   112.49  3.000
 1LB  C16   C08  C09   119.92  3.000
 1LB  C16   C08  C07   120.35  3.000
 1LB  C09   C08  C07   119.73  3.000
 1LB  H091  C09  C10   118.83  3.000
 1LB  H091  C09  C08   118.62  3.000
 1LB  C10   C09  C08   122.55  3.000
 1LB  H101  C10  C11   121.87  3.000
 1LB  H101  C10  C09   121.33  3.000
 1LB  C11   C10  C09   116.81  3.000
 1LB  C15   C11  N12   105.87  3.000
 1LB  C15   C11  C10   121.87  3.000
 1LB  N12   C11  C10   132.25  3.000
 1LB  H121  N12  N13   119.68  3.000
 1LB  H121  N12  C11   127.96  3.000
 1LB  N13   N12  C11   112.35  3.000
 1LB  C14   N13  N12   106.89  3.000
 1LB  H141  C14  C15   128.52  3.000
 1LB  H141  C14  N13   120.70  3.000
 1LB  C15   C14  N13   110.78  3.000
 1LB  C16   C15  C14   135.95  3.000
 1LB  C14   C15  C11   104.11  3.000
 1LB  C16   C15  C11   119.94  3.000
 1LB  H161  C16  C15   120.48  3.000
 1LB  H161  C16  C08   120.61  3.000
 1LB  C15   C16  C08   118.91  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
 1LB  CONST_01  C11   C10  C09  C08    0.00   0.0  0
 1LB  CONST_02  C11   C15  C16  C08    0.00   0.0  0
 1LB  CONST_03  C14   C15  C16  C08  180.00   0.0  0
 1LB  CONST_04  N12   C11  C10  C09  180.00   0.0  0
 1LB  CONST_05  C15   C11  C10  C09    0.00   0.0  0
 1LB  CONST_06  C15   C16  C08  C09    0.00   0.0  0
 1LB  CONST_07  C16   C08  C09  C10    0.00   0.0  0
 1LB  CONST_08  N13   N12  C11  C10  180.00   0.0  0
 1LB  CONST_09  C16   C15  C11  C10    0.00   0.0  0
 1LB  CONST_10  C14   C15  C11  C10  180.00   0.0  0
 1LB  CONST_11  C14   N13  N12  C11    0.00   0.0  0
 1LB  CONST_12  N13   C14  C15  C11    0.00   0.0  0
 1LB  CONST_13  C16   C15  C11  N12  180.00   0.0  0
 1LB  CONST_14  C14   C15  C11  N12    0.00   0.0  0
 1LB  CONST_15  C15   C14  N13  N12    0.00   0.0  0
 1LB  CONST_16  C15   C11  N12  N13    0.00   0.0  0
 1LB  CONST_17  C16   C15  C14  N13  180.00   0.0  0
 1LB  CONST_18  C10   C09  C08  C07  180.00   0.0  0
 1LB  CONST_19  C15   C16  C08  C07  180.00   0.0  0
 1LB  CONST_20  H101  C10  C09  C08  180.00   0.0  0
 1LB  CONST_21  H161  C16  C08  C09  180.00   0.0  0
 1LB  CONST_22  H121  N12  C11  C10    0.00   0.0  0
 1LB  CONST_23  H091  C09  C10  C11  180.00   0.0  0
 1LB  CONST_24  H141  C14  C15  C11  180.00   0.0  0
 1LB  CONST_25  H051  N05  C04  C01  180.00   0.0  0
 1LB  CONST_26  H052  N05  C04  C01    0.00   0.0  0
 1LB  Var_01    C09   C08  C07  C01  -95.41  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
 1LB  chir_01  C01  C04  C07  C02  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
 1LB  plan-1  C07   0.020
 1LB  plan-1  C08   0.020
 1LB  plan-1  C09   0.020
 1LB  plan-1  C10   0.020
 1LB  plan-1  C11   0.020
 1LB  plan-1  N12   0.020
 1LB  plan-1  N13   0.020
 1LB  plan-1  C14   0.020
 1LB  plan-1  C15   0.020
 1LB  plan-1  C16   0.020
 1LB  plan-1  H091  0.020
 1LB  plan-1  H101  0.020
 1LB  plan-1  H121  0.020
 1LB  plan-1  H141  0.020
 1LB  plan-1  H161  0.020
 1LB  plan-2  C01   0.020
 1LB  plan-2  C04   0.020
 1LB  plan-2  N05   0.020
 1LB  plan-2  O06   0.020
 1LB  plan-2  H051  0.020
 1LB  plan-2  H052  0.020

