# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 13:12:39 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: (1R,10aS)-1,2,10,10a-tetrahydrophenazine-1-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@@H]1CC=CC2=Nc3ccccc3N[C@@H]12
#
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
 WUB  WUB  '(1R,10aS)-1,2,10,10a-tetrahydrophenazine-1-carboxylic acid'  ligand  28  17  .  2021-08-24  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_WUB
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
 WUB  O01   O  OC    -1  -0.597  -1.8779  -2.4069  -0.5796
 WUB  C02   C  C      0   0.468  -2.6698  -1.5476  -0.1311
 WUB  O03   O  O      0  -0.594  -3.8902  -1.7023   0.0452
 WUB  C04   C  CH1    0  -0.439  -2.0937  -0.1674   0.2673
 WUB  C05   C  CH2    0  -0.480  -3.0369   0.9586  -0.1517
 WUB  C06   C  C1     0  -0.212  -2.4609   2.3110   0.1024
 WUB  C07   C  C1     0  -0.277  -1.1518   2.5314   0.2614
 WUB  C08   C  CR6    0   0.258  -0.1777   1.4657   0.1233
 WUB  N09   N  N      0  -0.454   1.0676   1.7439   0.2478
 WUB  C10   C  CR66   0   0.170   1.9972   0.7206   0.0944
 WUB  C11   C  CR16   0  -0.332   3.3490   1.0289  -0.0181
 WUB  C12   C  CR16   0  -0.287   4.3031   0.0254  -0.1100
 WUB  C13   C  CR16   0  -0.260   3.8963  -1.3042  -0.0650
 WUB  C14   C  CR16   0  -0.360   2.5532  -1.6323   0.0513
 WUB  C15   C  CR66   0   0.331   1.5882  -0.6266   0.1227
 WUB  N16   N  NR16   0  -0.686   0.2509  -0.8793   0.2771
 WUB  C17   C  CR16   0  -0.121  -0.6818   0.0897  -0.2607
 WUB  H041  H  HCH1   0   0.249  -2.0311  -0.1491   1.3645
 WUB  H052  H  HCH2   0   0.248  -3.2866   0.8784  -1.2172
 WUB  H051  H  HCH2   0   0.256  -3.9858   0.8594   0.3760
 WUB  H061  H  H      0   0.259  -3.1489   3.1474   0.1538
 WUB  H071  H  H      0   0.251  -0.7692   3.5253   0.4607
 WUB  H111  H  HCR6   0   0.246   3.6404   2.0726  -0.0312
 WUB  H121  H  HCR6   0   0.244   5.3515   0.2746  -0.2047
 WUB  H131  H  HCR6   0   0.250   4.6306  -2.0972  -0.1268
 WUB  H141  H  HCR6   0   0.253   2.2467  -2.6713   0.0860
 WUB  H161  H  HNR6   0   0.380  -0.0646  -1.8223   0.0841
 WUB  H171  H  HCR6   0   0.235  -0.7139   0.0543  -1.3662

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
 WUB  C12  C11   aromatic  1.388  0.020  1.388
 WUB  C12  C13   aromatic  1.391  0.020  1.391
 WUB  C11  C10   aromatic  1.391  0.020  1.391
 WUB  C13  C14   aromatic  1.387  0.020  1.387
 WUB  C10  N09   single    1.391  0.020  1.391
 WUB  C10  C15   aromatic  1.408  0.020  1.408
 WUB  C14  C15   aromatic  1.396  0.020  1.396
 WUB  N09  C08   double    1.282  0.020  1.282
 WUB  O03  C02   deloc     1.243  0.020  1.243
 WUB  C15  N16   single    1.370  0.020  1.370
 WUB  C08  C17   single    1.515  0.020  1.515
 WUB  C08  C07   single    1.450  0.020  1.450
 WUB  C17  N16   single    1.449  0.020  1.449
 WUB  C17  C04   single    1.529  0.020  1.529
 WUB  C07  C06   double    1.337  0.020  1.337
 WUB  C02  C04   single    1.548  0.020  1.548
 WUB  C02  O01   deloc     1.252  0.020  1.252
 WUB  C06  C05   single    1.492  0.020  1.492
 WUB  C04  C05   single    1.527  0.020  1.527
 WUB  C04  H041  single    0.970  0.020  1.090
 WUB  C05  H052  single    0.970  0.020  1.090
 WUB  C05  H051  single    0.970  0.020  1.090
 WUB  C06  H061  single    0.930  0.020  1.080
 WUB  C07  H071  single    0.930  0.020  1.080
 WUB  C11  H111  single    0.930  0.020  1.080
 WUB  C12  H121  single    0.930  0.020  1.080
 WUB  C13  H131  single    0.930  0.020  1.080
 WUB  C14  H141  single    0.930  0.020  1.080
 WUB  N16  H161  single    0.890  0.020  1.040
 WUB  C17  H171  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
 WUB  C04   C02  O03   116.11  3.000
 WUB  C04   C02  O01   117.97  3.000
 WUB  O03   C02  O01   125.92  3.000
 WUB  H041  C04  C17   106.81  3.000
 WUB  H041  C04  C05   107.26  3.000
 WUB  C17   C04  C05   110.58  3.000
 WUB  H041  C04  C02   107.03  3.000
 WUB  C05   C04  C02   110.91  3.000
 WUB  C17   C04  C02   113.88  3.000
 WUB  H051  C05  H052  105.39  3.000
 WUB  H051  C05  C06   109.64  3.000
 WUB  H052  C05  C06   108.63  3.000
 WUB  H051  C05  C04   109.73  3.000
 WUB  H052  C05  C04   110.67  3.000
 WUB  C06   C05  C04   112.53  3.000
 WUB  H061  C06  C07   119.25  3.000
 WUB  H061  C06  C05   117.54  3.000
 WUB  C07   C06  C05   123.21  3.000
 WUB  H071  C07  C08   117.02  3.000
 WUB  H071  C07  C06   121.25  3.000
 WUB  C08   C07  C06   121.68  3.000
 WUB  C17   C08  N09   123.02  3.000
 WUB  C17   C08  C07   117.90  3.000
 WUB  N09   C08  C07   118.93  3.000
 WUB  C10   N09  C08   118.61  3.000
 WUB  C15   C10  C11   119.73  3.000
 WUB  C15   C10  N09   120.50  3.000
 WUB  C11   C10  N09   119.69  3.000
 WUB  H111  C11  C12   120.71  3.000
 WUB  H111  C11  C10   118.41  3.000
 WUB  C12   C11  C10   120.88  3.000
 WUB  H121  C12  C13   120.42  3.000
 WUB  H121  C12  C11   120.37  3.000
 WUB  C13   C12  C11   119.21  3.000
 WUB  H131  C13  C14   119.22  3.000
 WUB  H131  C13  C12   120.00  3.000
 WUB  C14   C13  C12   120.78  3.000
 WUB  H141  C14  C15   119.58  3.000
 WUB  H141  C14  C13   120.21  3.000
 WUB  C15   C14  C13   120.21  3.000
 WUB  N16   C15  C14   123.22  3.000
 WUB  N16   C15  C10   117.54  3.000
 WUB  C14   C15  C10   119.18  3.000
 WUB  H161  N16  C17   110.58  3.000
 WUB  H161  N16  C15   117.03  3.000
 WUB  C17   N16  C15   117.61  3.000
 WUB  H171  C17  N16   111.60  3.000
 WUB  H171  C17  C08   106.97  3.000
 WUB  N16   C17  C08   107.42  3.000
 WUB  H171  C17  C04   108.23  3.000
 WUB  N16   C17  C04   110.72  3.000
 WUB  C08   C17  C04   111.87  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
 WUB  CONST_01  C13   C12  C11  C10    0.00   0.0  0
 WUB  CONST_02  C13   C14  C15  C10    0.00   0.0  0
 WUB  CONST_03  C14   C13  C12  C11    0.00   0.0  0
 WUB  CONST_04  C14   C15  C10  C11    0.00   0.0  0
 WUB  CONST_05  C15   C10  C11  C12    0.00   0.0  0
 WUB  CONST_06  C15   C14  C13  C12    0.00   0.0  0
 WUB  CONST_07  H111  C11  C10  N09    0.00   0.0  0
 WUB  CONST_08  H121  C12  C11  C10  180.00   0.0  0
 WUB  CONST_09  H141  C14  C15  C10  180.00   0.0  0
 WUB  CONST_10  H131  C13  C12  C11  180.00   0.0  0
 WUB  Var_01    C07   C06  C05  C04   20.12  30.0  1
 WUB  Var_02    C08   C07  C06  C05    3.49  30.0  1
 WUB  Var_03    N09   C08  C07  C06  177.96  30.0  1
 WUB  Var_04    C11   C10  N09  C08  168.36  30.0  1
 WUB  Var_05    C17   N16  C15  C10   30.83  30.0  1

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
 WUB  chir_01  C04  C17  C02  C05  positiv
 WUB  chir_02  C17  N16  C08  C04  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
 WUB  plan-1  O01   0.020
 WUB  plan-1  C02   0.020
 WUB  plan-1  O03   0.020
 WUB  plan-1  C04   0.020
 WUB  plan-2  N09   0.020
 WUB  plan-2  C10   0.020
 WUB  plan-2  C11   0.020
 WUB  plan-2  C12   0.020
 WUB  plan-2  C13   0.020
 WUB  plan-2  C14   0.020
 WUB  plan-2  C15   0.020
 WUB  plan-2  N16   0.020
 WUB  plan-2  H111  0.020
 WUB  plan-2  H121  0.020
 WUB  plan-2  H131  0.020
 WUB  plan-2  H141  0.020

