# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 19:11:57 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: 4-ethanoylpiperazin-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N1CCNC(=O)C1
#
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
 PW3  PW3  4-ethanoylpiperazin-2-one  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_PW3
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
 PW3  C01   C  CH3   0  -0.813  -2.2603   1.6035  -0.3333
 PW3  C02   C  C     0   0.526  -1.8907   0.1709  -0.0341
 PW3  N03   N  NT    0  -0.457  -0.6236  -0.0647   0.3845
 PW3  C04   C  CH2   0  -0.345  -0.1555  -1.4028   0.6737
 PW3  C05   C  CH2   0  -0.252   0.9066  -1.7799  -0.3358
 PW3  N06   N  NH1   0  -0.621   1.9061  -0.7319  -0.4193
 PW3  C07   C  C     0   0.516   1.7438   0.5450  -0.0546
 PW3  C08   C  CH2   0  -0.406   0.4003   0.9405   0.5373
 PW3  O09   O  O     0  -0.503   2.6273   1.3866  -0.1472
 PW3  O10   O  O     0  -0.498  -2.7036  -0.7339  -0.1622
 PW3  H01   H  HCH3  0   0.269  -2.0777   2.2619   0.5162
 PW3  H01A  H  HCH3  0   0.271  -1.6910   1.9924  -1.1788
 PW3  H01B  H  HCH3  0   0.273  -3.3164   1.6514  -0.5848
 PW3  H04   H  HCH2  0   0.262   0.2557  -1.4281   1.6874
 PW3  H04A  H  HCH2  0   0.282  -0.9812  -2.1059   0.6291
 PW3  H05   H  HCH2  0   0.260   1.3953  -2.7057  -0.0323
 PW3  H05A  H  HCH2  0   0.246   0.4496  -1.9514  -1.3141
 PW3  HN06  H  HNH1  0   0.403   2.7934  -0.9685  -0.8394
 PW3  H08   H  HCH2  0   0.302   0.1117   1.8754   0.0637
 PW3  H08A  H  HCH2  0   0.285   0.5710   1.1622   1.5976

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
 PW3  C01  C02   single  1.510  0.020  1.510
 PW3  C02  N03   single  1.355  0.020  1.355
 PW3  C02  O10   double  1.223  0.020  1.223
 PW3  N03  C04   single  1.447  0.020  1.447
 PW3  N03  C08   single  1.443  0.020  1.443
 PW3  C04  C05   single  1.513  0.020  1.513
 PW3  C05  N06   single  1.451  0.020  1.451
 PW3  N06  C07   single  1.338  0.020  1.338
 PW3  C07  C08   single  1.520  0.020  1.520
 PW3  C07  O09   double  1.224  0.020  1.224
 PW3  C01  H01   single  0.970  0.020  1.090
 PW3  C01  H01A  single  0.970  0.020  1.090
 PW3  C01  H01B  single  0.970  0.020  1.090
 PW3  C04  H04   single  0.970  0.020  1.090
 PW3  C04  H04A  single  0.970  0.020  1.090
 PW3  C05  H05   single  0.970  0.020  1.090
 PW3  C05  H05A  single  0.970  0.020  1.090
 PW3  N06  HN06  single  0.860  0.020  1.020
 PW3  C08  H08   single  0.970  0.020  1.090
 PW3  C08  H08A  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
 PW3  H01B  C01  H01A  108.19  3.000
 PW3  H01B  C01  H01   108.46  3.000
 PW3  H01A  C01  H01   107.53  3.000
 PW3  H01B  C01  C02   109.00  3.000
 PW3  H01A  C01  C02   111.35  3.000
 PW3  H01   C01  C02   112.18  3.000
 PW3  O10   C02  N03   121.68  3.000
 PW3  O10   C02  C01   121.24  3.000
 PW3  N03   C02  C01   117.08  3.000
 PW3  C08   N03  C04   113.18  3.000
 PW3  C08   N03  C02   125.10  3.000
 PW3  C04   N03  C02   121.68  3.000
 PW3  H04A  C04  H04   108.00  3.000
 PW3  H04A  C04  C05   110.19  3.000
 PW3  H04   C04  C05   110.40  3.000
 PW3  H04A  C04  N03   110.17  3.000
 PW3  H04   C04  N03   109.15  3.000
 PW3  C05   C04  N03   108.92  3.000
 PW3  H05A  C05  H05   107.65  3.000
 PW3  H05A  C05  N06   110.48  3.000
 PW3  H05   C05  N06   108.71  3.000
 PW3  H05A  C05  C04   110.04  3.000
 PW3  H05   C05  C04   109.91  3.000
 PW3  N06   C05  C04   110.00  3.000
 PW3  HN06  N06  C07   116.33  3.000
 PW3  HN06  N06  C05   117.40  3.000
 PW3  C07   N06  C05   126.17  3.000
 PW3  O09   C07  C08   119.24  3.000
 PW3  O09   C07  N06   123.24  3.000
 PW3  C08   C07  N06   117.49  3.000
 PW3  H08A  C08  H08   106.78  3.000
 PW3  H08A  C08  C07   106.95  3.000
 PW3  H08   C08  C07   106.78  3.000
 PW3  H08A  C08  N03   110.71  3.000
 PW3  H08   C08  N03   111.38  3.000
 PW3  C07   C08  N03   113.86  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
 PW3  CONST_01  C08   C07  N06  C05    0.00   0.0  0
 PW3  CONST_02  O09   C07  N06  C05  180.00   0.0  0
 PW3  CONST_03  HN06  N06  C07  C08  180.00   0.0  0
 PW3  CONST_04  C04   N03  C02  C01  180.00   0.0  0
 PW3  CONST_05  C08   N03  C02  C01    0.00   0.0  0
 PW3  CONST_06  O10   C02  N03  C04    0.00   0.0  0
 PW3  CONST_07  O10   C02  N03  C08  180.00   0.0  0
 PW3  Var_01    N06   C05  C04  N03   50.32  30.0  1
 PW3  Var_02    N06   C07  C08  N03  -11.69  30.0  1
 PW3  Var_03    C07   C08  N03  C04   43.69  30.0  1
 PW3  Var_04    C07   N06  C05  C04  -21.29  30.0  1
 PW3  Var_05    C08   N03  C04  C05  -63.98  30.0  1
 PW3  Var_06    H01   C01  C02  N03  -55.73  30.0  3

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
 PW3  plan-1  C01   0.020
 PW3  plan-1  C02   0.020
 PW3  plan-1  N03   0.020
 PW3  plan-1  C04   0.020
 PW3  plan-1  C08   0.020
 PW3  plan-1  O10   0.020
 PW3  plan-2  C05   0.020
 PW3  plan-2  N06   0.020
 PW3  plan-2  C07   0.020
 PW3  plan-2  C08   0.020
 PW3  plan-2  O09   0.020
 PW3  plan-2  HN06  0.020

