# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 23:32:57 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: 2-(2-oxopyrrolidin-1-yl)ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)CN1CCCC1=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
 PZI  PZI  2-(2-oxopyrrolidin-1-yl)ethanamide  ligand  20  10  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PZI
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
 PZI  N01   N  NH2   0  -0.801   3.2406   0.1723  -0.1720
 PZI  C02   C  C     0   0.507   1.9619   0.1422   0.2245
 PZI  O03   O  O     0  -0.478   1.5963   0.3587   1.3670
 PZI  C04   C  CH2   0  -0.433   0.9743  -0.2130  -0.8851
 PZI  N05   N  NT    0  -0.444  -0.3746   0.0308  -0.4925
 PZI  C06   C  CH2   0  -0.257  -0.9575   1.3580  -0.5185
 PZI  C07   C  CH2   0  -0.481  -2.1948   1.2124   0.3705
 PZI  C08   C  CH2   0  -0.580  -2.5275  -0.2742   0.2898
 PZI  C09   C  C     0   0.533  -1.1978  -0.9259  -0.0211
 PZI  O10   O  O     0  -0.500  -0.9165  -2.1078   0.0953
 PZI  HN01  H  HNH2  0   0.404   3.9784   0.3576   0.4877
 PZI  HN0A  H  HNH2  0   0.409   3.5074  -0.0083  -1.1248
 PZI  H04   H  HCH2  0   0.285   1.2113   0.3489  -1.7922
 PZI  H04A  H  HCH2  0   0.296   1.0969  -1.2702  -1.1309
 PZI  H06   H  HCH2  0   0.249  -0.2562   2.1007  -0.1371
 PZI  H07   H  HCH2  0   0.250  -1.9421   1.4793   1.3971
 PZI  H08   H  HCH2  0   0.271  -2.9600  -0.6825   1.2023
 PZI  H08A  H  HCH2  0   0.272  -3.2199  -0.4967  -0.5277
 PZI  H06A  H  HCH2  0   0.241  -1.2187   1.6401  -1.5430
 PZI  H07A  H  HCH2  0   0.256  -3.0100   1.8567   0.0477

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
 PZI  C02  N01   single  1.339  0.020  1.339
 PZI  N01  HN01  single  0.860  0.020  1.020
 PZI  N01  HN0A  single  0.860  0.020  1.020
 PZI  C04  C02   single  1.527  0.020  1.527
 PZI  C02  O03   double  1.219  0.020  1.219
 PZI  C04  N05   single  1.426  0.020  1.426
 PZI  C04  H04   single  0.970  0.020  1.090
 PZI  C04  H04A  single  0.970  0.020  1.090
 PZI  C09  N05   single  1.347  0.020  1.347
 PZI  N05  C06   single  1.450  0.020  1.450
 PZI  C07  C06   single  1.531  0.020  1.531
 PZI  C06  H06   single  0.970  0.020  1.090
 PZI  C08  C07   single  1.526  0.020  1.526
 PZI  C07  H07   single  0.970  0.020  1.090
 PZI  C09  C08   single  1.513  0.020  1.513
 PZI  C08  H08   single  0.970  0.020  1.090
 PZI  O10  C09   double  1.220  0.020  1.220
 PZI  C08  H08A  single  0.970  0.020  1.090
 PZI  C06  H06A  single  0.970  0.020  1.090
 PZI  C07  H07A  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
 PZI  HN0A  N01  HN01  117.35  3.000
 PZI  HN0A  N01  C02   121.99  3.000
 PZI  HN01  N01  C02   120.65  3.000
 PZI  C04   C02  O03   121.89  3.000
 PZI  O03   C02  N01   124.05  3.000
 PZI  C04   C02  N01   114.05  3.000
 PZI  H04A  C04  H04   106.65  3.000
 PZI  H04A  C04  N05   109.49  3.000
 PZI  H04   C04  N05   110.23  3.000
 PZI  H04A  C04  C02   108.42  3.000
 PZI  H04   C04  C02   110.07  3.000
 PZI  N05   C04  C02   111.84  3.000
 PZI  C09   N05  C06   114.25  3.000
 PZI  C06   N05  C04   122.13  3.000
 PZI  C09   N05  C04   123.57  3.000
 PZI  H06A  C06  H06   107.78  3.000
 PZI  H06A  C06  C07   112.05  3.000
 PZI  H06   C06  C07   112.43  3.000
 PZI  H06A  C06  N05   110.41  3.000
 PZI  H06   C06  N05   111.02  3.000
 PZI  C07   C06  N05   103.15  3.000
 PZI  H07A  C07  H07   107.94  3.000
 PZI  H07A  C07  C08   113.45  3.000
 PZI  H07   C07  C08   109.81  3.000
 PZI  H07A  C07  C06   112.15  3.000
 PZI  H07   C07  C06   109.65  3.000
 PZI  C08   C07  C06   103.79  3.000
 PZI  H08A  C08  H08   107.36  3.000
 PZI  H08A  C08  C09   108.36  3.000
 PZI  H08   C08  C09   111.08  3.000
 PZI  H08A  C08  C07   112.07  3.000
 PZI  H08   C08  C07   114.05  3.000
 PZI  C09   C08  C07   103.82  3.000
 PZI  O10   C09  C08   126.87  3.000
 PZI  O10   C09  N05   125.47  3.000
 PZI  C08   C09  N05   107.64  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
 PZI  CONST_01  C08   C09  N05  C06     0.00   0.0  0
 PZI  CONST_02  C08   C09  N05  C04   180.00   0.0  0
 PZI  CONST_03  O10   C09  N05  C06   180.00   0.0  0
 PZI  CONST_04  O10   C09  N05  C04     0.00   0.0  0
 PZI  CONST_05  HN01  N01  C02  O03     0.00   0.0  0
 PZI  CONST_06  HN0A  N01  C02  O03   180.00   0.0  0
 PZI  Var_01    C07   C08  C09  N05   -18.19  30.0  1
 PZI  Var_02    C08   C07  C06  N05   -24.92  30.0  1
 PZI  Var_03    C09   C08  C07  C06    26.26  30.0  1
 PZI  Var_04    C09   N05  C06  C07    14.86  30.0  1
 PZI  Var_05    N05   C04  C02  N01  -168.10  30.0  1

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
 PZI  plan-1  N01   0.020
 PZI  plan-1  C02   0.020
 PZI  plan-1  O03   0.020
 PZI  plan-1  C04   0.020
 PZI  plan-1  HN01  0.020
 PZI  plan-1  HN0A  0.020
 PZI  plan-2  C04   0.020
 PZI  plan-2  N05   0.020
 PZI  plan-2  C06   0.020
 PZI  plan-2  C08   0.020
 PZI  plan-2  C09   0.020
 PZI  plan-2  O10   0.020

