# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 14:41:22 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: thieno[2,3-c][2,6]naphthyridine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: s1ccc2c1ncc3ccncc23
#
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
 Z0B  Z0B  thieno[2,3-c][2,6]naphthyridine  ligand  19  13  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_Z0B
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
 Z0B  CAO  C  CR66  0   0.102   0.8775   0.4380   0.0305
 Z0B  CAN  C  CR66  0   0.088   1.4239  -0.8605   0.0129
 Z0B  CAH  C  CR16  0  -0.372   2.8232  -0.9953   0.0125
 Z0B  CAD  C  CR16  0  -0.073   3.5930   0.1370   0.0293
 Z0B  CAL  C  CR16  0  -0.107   1.7773   1.5250   0.0478
 Z0B  CAC  C  CR15  0  -0.453  -2.6989   1.3662   0.0333
 Z0B  CAG  C  CR15  0  -0.236  -1.3849   1.7014   0.0416
 Z0B  CAM  C  CR56  0   0.110  -0.5379   0.5547   0.0289
 Z0B  CAJ  C  CR56  0  -0.089  -1.2644  -0.6326   0.0107
 Z0B  NAC  N  N     0  -0.396  -0.7547  -1.8740  -0.0057
 Z0B  SAK  S  S2    0   0.235  -2.9692  -0.3342   0.0098
 Z0B  CAK  C  CR16  0  -0.102   0.5420  -1.9803  -0.0046
 Z0B  N    N  N     0  -0.392   3.0771   1.3825   0.0471
 Z0B  HAL  H  HCR6  0   0.268   1.3972   2.5415   0.0627
 Z0B  HAH  H  HCR6  0   0.278   3.2825  -1.9752  -0.0013
 Z0B  HAK  H  HCR6  0   0.281   0.9594  -2.9818  -0.0184
 Z0B  HAD  H  HCR6  0   0.274   4.6737   0.0683   0.0291
 Z0B  HAC  H  HCR5  0   0.309  -3.5417   2.0400   0.0391
 Z0B  HAG  H  HCR5  0   0.275  -1.0395   2.7248   0.0559

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
 Z0B  CAO  CAN  aromatic  1.409  0.020  1.409
 Z0B  CAO  CAL  aromatic  1.411  0.020  1.411
 Z0B  CAO  CAM  aromatic  1.420  0.020  1.420
 Z0B  CAN  CAH  aromatic  1.406  0.020  1.406
 Z0B  CAN  CAK  aromatic  1.425  0.020  1.425
 Z0B  CAH  CAD  aromatic  1.369  0.020  1.369
 Z0B  CAD  N    aromatic  1.348  0.020  1.348
 Z0B  CAL  N    aromatic  1.308  0.020  1.308
 Z0B  CAC  CAG  aromatic  1.356  0.020  1.356
 Z0B  CAC  SAK  aromatic  1.722  0.020  1.722
 Z0B  CAG  CAM  aromatic  1.426  0.020  1.426
 Z0B  CAM  CAJ  aromatic  1.392  0.020  1.392
 Z0B  CAJ  NAC  aromatic  1.342  0.020  1.342
 Z0B  CAJ  SAK  aromatic  1.731  0.020  1.731
 Z0B  NAC  CAK  aromatic  1.301  0.020  1.301
 Z0B  CAL  HAL  single    0.930  0.020  1.080
 Z0B  CAH  HAH  single    0.930  0.020  1.080
 Z0B  CAK  HAK  single    0.930  0.020  1.080
 Z0B  CAD  HAD  single    0.930  0.020  1.080
 Z0B  CAC  HAC  single    0.930  0.020  1.080
 Z0B  CAG  HAG  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
 Z0B  CAM  CAO  CAL  124.90  3.000
 Z0B  CAM  CAO  CAN  117.53  3.000
 Z0B  CAL  CAO  CAN  117.57  3.000
 Z0B  CAK  CAN  CAH  122.72  3.000
 Z0B  CAK  CAN  CAO  118.96  3.000
 Z0B  CAH  CAN  CAO  118.32  3.000
 Z0B  HAH  CAH  CAD  120.68  3.000
 Z0B  HAH  CAH  CAN  120.62  3.000
 Z0B  CAD  CAH  CAN  118.70  3.000
 Z0B  HAD  CAD  N    116.13  3.000
 Z0B  HAD  CAD  CAH  120.57  3.000
 Z0B  N    CAD  CAH  123.30  3.000
 Z0B  HAL  CAL  N    116.76  3.000
 Z0B  HAL  CAL  CAO  119.88  3.000
 Z0B  N    CAL  CAO  123.36  3.000
 Z0B  HAC  CAC  SAK  119.61  3.000
 Z0B  HAC  CAC  CAG  127.04  3.000
 Z0B  SAK  CAC  CAG  113.35  3.000
 Z0B  HAG  CAG  CAM  124.91  3.000
 Z0B  HAG  CAG  CAC  122.96  3.000
 Z0B  CAM  CAG  CAC  112.13  3.000
 Z0B  CAJ  CAM  CAG  112.09  3.000
 Z0B  CAJ  CAM  CAO  116.75  3.000
 Z0B  CAG  CAM  CAO  131.16  3.000
 Z0B  SAK  CAJ  NAC  122.24  3.000
 Z0B  SAK  CAJ  CAM  111.54  3.000
 Z0B  NAC  CAJ  CAM  126.22  3.000
 Z0B  CAK  NAC  CAJ  117.00  3.000
 Z0B  CAJ  SAK  CAC   90.89  3.000
 Z0B  HAK  CAK  NAC  117.30  3.000
 Z0B  HAK  CAK  CAN  119.16  3.000
 Z0B  NAC  CAK  CAN  123.54  3.000
 Z0B  CAL  N    CAD  118.75  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
 Z0B  CONST_01  CAD  CAH  CAN  CAO    0.00  0.0  0
 Z0B  CONST_02  NAC  CAK  CAN  CAO    0.00  0.0  0
 Z0B  CONST_03  CAD  N    CAL  CAO    0.00  0.0  0
 Z0B  CONST_04  CAC  CAG  CAM  CAO  180.00  0.0  0
 Z0B  CONST_05  NAC  CAJ  CAM  CAO    0.00  0.0  0
 Z0B  CONST_06  SAK  CAJ  CAM  CAO  180.00  0.0  0
 Z0B  CONST_07  N    CAL  CAO  CAN    0.00  0.0  0
 Z0B  CONST_08  CAG  CAM  CAO  CAN  180.00  0.0  0
 Z0B  CONST_09  CAJ  CAM  CAO  CAN    0.00  0.0  0
 Z0B  CONST_10  N    CAD  CAH  CAN    0.00  0.0  0
 Z0B  CONST_11  CAJ  NAC  CAK  CAN    0.00  0.0  0
 Z0B  CONST_12  CAL  CAO  CAN  CAH    0.00  0.0  0
 Z0B  CONST_13  CAM  CAO  CAN  CAH  180.00  0.0  0
 Z0B  CONST_14  NAC  CAK  CAN  CAH  180.00  0.0  0
 Z0B  CONST_15  CAL  N    CAD  CAH    0.00  0.0  0
 Z0B  CONST_16  CAK  CAN  CAH  CAD  180.00  0.0  0
 Z0B  CONST_17  CAK  CAN  CAO  CAL  180.00  0.0  0
 Z0B  CONST_18  CAG  CAM  CAO  CAL    0.00  0.0  0
 Z0B  CONST_19  CAJ  CAM  CAO  CAL  180.00  0.0  0
 Z0B  CONST_20  CAJ  CAM  CAG  CAC    0.00  0.0  0
 Z0B  CONST_21  CAM  CAJ  SAK  CAC    0.00  0.0  0
 Z0B  CONST_22  NAC  CAJ  SAK  CAC  180.00  0.0  0
 Z0B  CONST_23  CAJ  SAK  CAC  CAG    0.00  0.0  0
 Z0B  CONST_24  NAC  CAJ  CAM  CAG  180.00  0.0  0
 Z0B  CONST_25  SAK  CAJ  CAM  CAG    0.00  0.0  0
 Z0B  CONST_26  CAK  CAN  CAO  CAM    0.00  0.0  0
 Z0B  CONST_27  N    CAL  CAO  CAM  180.00  0.0  0
 Z0B  CONST_28  SAK  CAC  CAG  CAM    0.00  0.0  0
 Z0B  CONST_29  CAK  NAC  CAJ  CAM    0.00  0.0  0
 Z0B  CONST_30  CAK  NAC  CAJ  SAK  180.00  0.0  0
 Z0B  CONST_31  HAH  CAH  CAN  CAO  180.00  0.0  0
 Z0B  CONST_32  HAK  CAK  CAN  CAO  180.00  0.0  0
 Z0B  CONST_33  HAG  CAG  CAM  CAO    0.00  0.0  0
 Z0B  CONST_34  HAL  CAL  CAO  CAN  180.00  0.0  0
 Z0B  CONST_35  HAD  CAD  CAH  CAN  180.00  0.0  0
 Z0B  CONST_36  HAC  CAC  CAG  CAM  180.00  0.0  0

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
 Z0B  plan-1  CAO  0.020
 Z0B  plan-1  CAN  0.020
 Z0B  plan-1  CAH  0.020
 Z0B  plan-1  CAD  0.020
 Z0B  plan-1  CAL  0.020
 Z0B  plan-1  CAC  0.020
 Z0B  plan-1  CAG  0.020
 Z0B  plan-1  CAM  0.020
 Z0B  plan-1  CAJ  0.020
 Z0B  plan-1  NAC  0.020
 Z0B  plan-1  SAK  0.020
 Z0B  plan-1  CAK  0.020
 Z0B  plan-1  N    0.020
 Z0B  plan-1  HAL  0.020
 Z0B  plan-1  HAH  0.020
 Z0B  plan-1  HAK  0.020
 Z0B  plan-1  HAD  0.020
 Z0B  plan-1  HAC  0.020
 Z0B  plan-1  HAG  0.020

