# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 02:47:53 2022
#   Inital geometry file: a 84 line input string
#   Ligand name: 4-nitro-3-(4-oxidanylpiperidin-1-yl)benzaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC1CCN(CC1)c2cc(C=O)ccc2[N](=O)=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
 TZW  TZW  4-nitro-3-(4-oxidanylpiperidin-1-yl)benzaldehyde  ligand  32  18  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TZW
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
 TZW  C02  C  CH1   0   0.025  -21.8239  -17.4102   1.6852
 TZW  C03  C  CH2   0  -0.451  -20.8243  -18.4350   1.1734
 TZW  C04  C  CH2   0  -0.319  -21.1613  -18.9284  -0.2282
 TZW  C06  C  CR6   0   0.410  -22.8503  -20.3493  -1.2500
 TZW  C07  C  CR6   0   0.169  -23.9380  -21.2322  -1.1376
 TZW  C11  C  CR16  0  -0.249  -24.3305  -22.0834  -2.1619
 TZW  C12  C  CR16  0  -0.301  -23.6010  -22.1356  -3.3305
 TZW  C13  C  CR6   0   0.028  -22.4874  -21.3098  -3.4608
 TZW  C14  C  C1    0   0.123  -21.6704  -21.3191  -4.6928
 TZW  C15  C  CR16  0  -0.388  -22.1318  -20.4304  -2.4496
 TZW  C16  C  CH2   0  -0.315  -23.5091  -18.4620   0.1451
 TZW  C17  C  CH2   0  -0.476  -23.2375  -17.9711   1.5556
 TZW  N05  N  NT    0  -0.502  -22.5150  -19.4589  -0.2504
 TZW  N08  N  N     0   0.329  -24.6836  -21.3592   0.1091
 TZW  O01  O  OH1   0  -0.669  -21.6522  -16.2323   0.9218
 TZW  O09  O  O     0  -0.367  -25.8892  -21.4102   0.0344
 TZW  O10  O  O     0  -0.359  -24.0575  -21.4517   1.1359
 TZW  H1   H  HCH1  0   0.219  -21.6182  -17.2137   2.7463
 TZW  H2   H  HCH2  0   0.235  -20.8177  -19.2866   1.8576
 TZW  H3   H  HCH2  0   0.245  -19.8158  -18.0152   1.1740
 TZW  H4   H  HCH2  0   0.259  -20.4628  -19.7227  -0.4945
 TZW  H5   H  HCH2  0   0.225  -21.0288  -18.1201  -0.9602
 TZW  H6   H  HCR6  0   0.296  -25.1829  -22.7351  -2.0265
 TZW  H7   H  HCR6  0   0.276  -23.8872  -22.8145  -4.1219
 TZW  H8   H  H     0   0.206  -20.7998  -20.6406  -4.6736
 TZW  H11  H  HCR6  0   0.296  -21.2886  -19.7694  -2.6073
 TZW  H12  H  HCH2  0   0.234  -23.4796  -17.6176  -0.5568
 TZW  H13  H  HCH2  0   0.257  -24.5172  -18.8671   0.0799
 TZW  H14  H  HCH2  0   0.245  -23.9759  -17.2103   1.8242
 TZW  H15  H  HCH2  0   0.234  -23.3621  -18.7959   2.2612
 TZW  H16  H  HOH1  0   0.447  -22.3310  -15.6008   1.1801
 TZW  O1   O  O     0  -0.361  -21.9085  -22.0035  -5.6567

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
 TZW  C14  C13  single    1.478  0.020  1.478
 TZW  C13  C12  aromatic  1.393  0.020  1.393
 TZW  C13  C15  aromatic  1.386  0.020  1.386
 TZW  C12  C11  aromatic  1.379  0.020  1.379
 TZW  C15  C06  aromatic  1.401  0.020  1.401
 TZW  C11  C07  aromatic  1.388  0.020  1.388
 TZW  C06  C07  aromatic  1.405  0.020  1.405
 TZW  C06  N05  single    1.380  0.020  1.380
 TZW  C07  N08  single    1.458  0.020  1.458
 TZW  C04  N05  single    1.454  0.020  1.454
 TZW  C04  C03  single    1.524  0.020  1.524
 TZW  N05  C16  single    1.462  0.020  1.462
 TZW  O09  N08  double    1.209  0.020  1.209
 TZW  N08  O10  double    1.206  0.020  1.206
 TZW  C16  C17  single    1.518  0.020  1.518
 TZW  O01  C02  single    1.414  0.020  1.414
 TZW  C03  C02  single    1.520  0.020  1.520
 TZW  C17  C02  single    1.526  0.020  1.526
 TZW  C02  H1   single    0.970  0.020  1.090
 TZW  C03  H2   single    0.970  0.020  1.090
 TZW  C03  H3   single    0.970  0.020  1.090
 TZW  C04  H4   single    0.970  0.020  1.090
 TZW  C04  H5   single    0.970  0.020  1.090
 TZW  C11  H6   single    0.930  0.020  1.080
 TZW  C12  H7   single    0.930  0.020  1.080
 TZW  C14  H8   single    0.930  0.020  1.080
 TZW  C15  H11  single    0.930  0.020  1.080
 TZW  C16  H12  single    0.970  0.020  1.090
 TZW  C16  H13  single    0.970  0.020  1.090
 TZW  C17  H14  single    0.970  0.020  1.090
 TZW  C17  H15  single    0.970  0.020  1.090
 TZW  O01  H16  single    0.850  0.020  0.980
 TZW  C14  O1   double    1.206  0.020  1.206

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
 TZW  H1   C02  O01  110.47  3.000
 TZW  H1   C02  C17  108.73  3.000
 TZW  O01  C02  C17  111.88  3.000
 TZW  H1   C02  C03  108.82  3.000
 TZW  C17  C02  C03  109.43  3.000
 TZW  O01  C02  C03  107.45  3.000
 TZW  H3   C03  H2   107.08  3.000
 TZW  H3   C03  C04  109.22  3.000
 TZW  H2   C03  C04  108.97  3.000
 TZW  H3   C03  C02  110.35  3.000
 TZW  H2   C03  C02  108.58  3.000
 TZW  C04  C03  C02  112.49  3.000
 TZW  H5   C04  H4   107.21  3.000
 TZW  H5   C04  N05  111.75  3.000
 TZW  H4   C04  N05  109.08  3.000
 TZW  H5   C04  C03  110.37  3.000
 TZW  H4   C04  C03  108.59  3.000
 TZW  N05  C04  C03  109.76  3.000
 TZW  N05  C06  C15  122.22  3.000
 TZW  N05  C06  C07  122.37  3.000
 TZW  C15  C06  C07  115.41  3.000
 TZW  N08  C07  C11  115.64  3.000
 TZW  N08  C07  C06  121.25  3.000
 TZW  C11  C07  C06  123.02  3.000
 TZW  H6   C11  C12  120.02  3.000
 TZW  H6   C11  C07  120.00  3.000
 TZW  C12  C11  C07  119.93  3.000
 TZW  H7   C12  C13  121.03  3.000
 TZW  H7   C12  C11  120.28  3.000
 TZW  C13  C12  C11  118.68  3.000
 TZW  C15  C13  C14  118.04  3.000
 TZW  C15  C13  C12  120.87  3.000
 TZW  C14  C13  C12  121.08  3.000
 TZW  O1   C14  H8   121.23  3.000
 TZW  O1   C14  C13  124.10  3.000
 TZW  H8   C14  C13  114.68  3.000
 TZW  H11  C15  C13  118.73  3.000
 TZW  H11  C15  C06  119.25  3.000
 TZW  C13  C15  C06  121.99  3.000
 TZW  H13  C16  H12  105.82  3.000
 TZW  H13  C16  N05  111.08  3.000
 TZW  H12  C16  N05  109.45  3.000
 TZW  H13  C16  C17  109.99  3.000
 TZW  H12  C16  C17  109.90  3.000
 TZW  N05  C16  C17  110.50  3.000
 TZW  H15  C17  H14  106.82  3.000
 TZW  H15  C17  C16  109.61  3.000
 TZW  H14  C17  C16  109.41  3.000
 TZW  H15  C17  C02  109.16  3.000
 TZW  H14  C17  C02  110.41  3.000
 TZW  C16  C17  C02  111.31  3.000
 TZW  C16  N05  C06  118.07  3.000
 TZW  C16  N05  C04  112.34  3.000
 TZW  C06  N05  C04  118.20  3.000
 TZW  O10  N08  O09  124.54  3.000
 TZW  O10  N08  C07  117.97  3.000
 TZW  O09  N08  C07  117.44  3.000
 TZW  H16  O01  C02  108.42  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
 TZW  CONST_01  C12  C13  C15  C06     0.00   0.0  0
 TZW  CONST_02  C12  C11  C07  C06     0.00   0.0  0
 TZW  CONST_03  C13  C12  C11  C07     0.00   0.0  0
 TZW  CONST_04  C13  C15  C06  C07     0.00   0.0  0
 TZW  CONST_05  C15  C13  C12  C11     0.00   0.0  0
 TZW  CONST_06  C15  C06  C07  C11     0.00   0.0  0
 TZW  CONST_07  N05  C06  C07  C11   180.00   0.0  0
 TZW  CONST_08  N05  C06  C15  C13   180.00   0.0  0
 TZW  CONST_09  C14  C13  C15  C06   180.00   0.0  0
 TZW  CONST_10  C14  C13  C12  C11   180.00   0.0  0
 TZW  CONST_11  N08  C07  C11  C12   180.00   0.0  0
 TZW  CONST_12  N08  C07  C06  C15   180.00   0.0  0
 TZW  CONST_13  N08  C07  C06  N05     0.00   0.0  0
 TZW  CONST_14  H6   C11  C07  C06   180.00   0.0  0
 TZW  CONST_15  H7   C12  C11  C07   180.00   0.0  0
 TZW  CONST_16  H11  C15  C06  C07   180.00   0.0  0
 TZW  Var_01    N05  C04  C03  C02   -55.67  30.0  1
 TZW  Var_02    N05  C16  C17  C02    56.36  30.0  1
 TZW  Var_03    C06  N05  C04  C03  -158.04  30.0  1
 TZW  Var_04    C15  C06  N05  C04   -21.16  30.0  2
 TZW  Var_05    C17  C16  N05  C04   -60.10  30.0  1
 TZW  Var_06    O1   C14  C13  C12     1.19  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
 TZW  chir_01  C02  O01  C03  C17  positiv

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
 TZW  plan-1  C06  0.020
 TZW  plan-1  C07  0.020
 TZW  plan-1  C11  0.020
 TZW  plan-1  C12  0.020
 TZW  plan-1  C13  0.020
 TZW  plan-1  C14  0.020
 TZW  plan-1  C15  0.020
 TZW  plan-1  N05  0.020
 TZW  plan-1  N08  0.020
 TZW  plan-1  H6   0.020
 TZW  plan-1  H7   0.020
 TZW  plan-1  H11  0.020
 TZW  plan-2  C07  0.020
 TZW  plan-2  N08  0.020
 TZW  plan-2  O09  0.020
 TZW  plan-2  O10  0.020
 TZW  plan-3  C13  0.020
 TZW  plan-3  C14  0.020
 TZW  plan-3  H8   0.020
 TZW  plan-3  O1   0.020

