# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Jun  8 22:46:06 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: thieno[2,3-c][2,7]naphthyridine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: s1ccc2c1ncc3cnccc23
#
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
 ZO8  ZO8  thieno[2,3-c][2,7]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_ZO8
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
 ZO8  CAO  C  CR66  0   0.310   0.8368   0.4931  0.0352
 ZO8  CAN  C  CR66  0  -0.129   1.3964  -0.8014  0.0298
 ZO8  CAH  C  CR16  0  -0.073   2.7998  -0.9248  0.0364
 ZO8  CAF  C  CR16  0  -0.060   3.0725   1.3327  0.0535
 ZO8  CAL  C  CR16  0  -0.401   1.7252   1.5830  0.0477
 ZO8  CAC  C  CR15  0  -0.456  -2.7546   1.3513  0.0183
 ZO8  CAG  C  CR15  0  -0.228  -1.4473   1.7080  0.0285
 ZO8  CAM  C  CR56  0   0.111  -0.5806   0.5757  0.0274
 ZO8  CAJ  C  CR56  0  -0.085  -1.2840  -0.6260  0.0161
 ZO8  NAC  N  N     0  -0.408  -0.7572  -1.8622  0.0117
 ZO8  SAK  S  S2    0   0.236  -2.9917  -0.3565  0.0070
 ZO8  CAK  C  CR16  0  -0.095   0.5425  -1.9376  0.0180
 ZO8  N    N  N     0  -0.409   3.6149   0.0976  0.0476
 ZO8  HAL  H  HCR6  0   0.271   1.3655   2.6030  0.0533
 ZO8  HAH  H  HCR6  0   0.276   3.2442  -1.9160  0.0323
 ZO8  HAK  H  HCR6  0   0.281   0.9823  -2.9300  0.0141
 ZO8  HAF  H  HCR6  0   0.276   3.7752   2.1569  0.0632
 ZO8  HAC  H  HCR5  0   0.308  -3.6107   2.0081  0.0161
 ZO8  HAG  H  HCR5  0   0.275  -1.1160   2.7363  0.0359

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
 ZO8  CAO  CAN  aromatic  1.410  0.020  1.410
 ZO8  CAO  CAL  aromatic  1.406  0.020  1.406
 ZO8  CAO  CAM  aromatic  1.420  0.020  1.420
 ZO8  CAN  CAH  aromatic  1.409  0.020  1.409
 ZO8  CAN  CAK  aromatic  1.421  0.020  1.421
 ZO8  CAH  N    aromatic  1.308  0.020  1.308
 ZO8  CAF  CAL  aromatic  1.370  0.020  1.370
 ZO8  CAF  N    aromatic  1.349  0.020  1.349
 ZO8  CAC  CAG  aromatic  1.355  0.020  1.355
 ZO8  CAC  SAK  aromatic  1.724  0.020  1.724
 ZO8  CAG  CAM  aromatic  1.426  0.020  1.426
 ZO8  CAM  CAJ  aromatic  1.392  0.020  1.392
 ZO8  CAJ  NAC  aromatic  1.344  0.020  1.344
 ZO8  CAJ  SAK  aromatic  1.729  0.020  1.729
 ZO8  NAC  CAK  aromatic  1.302  0.020  1.302
 ZO8  CAL  HAL  single    0.930  0.020  1.080
 ZO8  CAH  HAH  single    0.930  0.020  1.080
 ZO8  CAK  HAK  single    0.930  0.020  1.080
 ZO8  CAF  HAF  single    0.930  0.020  1.080
 ZO8  CAC  HAC  single    0.930  0.020  1.080
 ZO8  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
 ZO8  CAM  CAO  CAL  125.85  3.000
 ZO8  CAM  CAO  CAN  116.71  3.000
 ZO8  CAL  CAO  CAN  117.44  3.000
 ZO8  CAK  CAN  CAH  121.90  3.000
 ZO8  CAK  CAN  CAO  119.70  3.000
 ZO8  CAH  CAN  CAO  118.40  3.000
 ZO8  HAH  CAH  N    117.29  3.000
 ZO8  HAH  CAH  CAN  119.17  3.000
 ZO8  N    CAH  CAN  123.54  3.000
 ZO8  HAF  CAF  N    115.84  3.000
 ZO8  HAF  CAF  CAL  119.93  3.000
 ZO8  N    CAF  CAL  124.23  3.000
 ZO8  HAL  CAL  CAF  119.95  3.000
 ZO8  HAL  CAL  CAO  121.39  3.000
 ZO8  CAF  CAL  CAO  118.66  3.000
 ZO8  HAC  CAC  SAK  119.59  3.000
 ZO8  HAC  CAC  CAG  127.24  3.000
 ZO8  SAK  CAC  CAG  113.17  3.000
 ZO8  HAG  CAG  CAM  124.71  3.000
 ZO8  HAG  CAG  CAC  123.13  3.000
 ZO8  CAM  CAG  CAC  112.17  3.000
 ZO8  CAJ  CAM  CAG  112.23  3.000
 ZO8  CAJ  CAM  CAO  117.01  3.000
 ZO8  CAG  CAM  CAO  130.77  3.000
 ZO8  SAK  CAJ  NAC  122.04  3.000
 ZO8  SAK  CAJ  CAM  111.38  3.000
 ZO8  NAC  CAJ  CAM  126.58  3.000
 ZO8  CAK  NAC  CAJ  116.40  3.000
 ZO8  CAJ  SAK  CAC   91.06  3.000
 ZO8  HAK  CAK  NAC  117.22  3.000
 ZO8  HAK  CAK  CAN  119.17  3.000
 ZO8  NAC  CAK  CAN  123.61  3.000
 ZO8  CAF  N    CAH  117.73  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
 ZO8  CONST_01  N    CAH  CAN  CAO    0.00  0.0  0
 ZO8  CONST_02  NAC  CAK  CAN  CAO    0.00  0.0  0
 ZO8  CONST_03  N    CAF  CAL  CAO    0.00  0.0  0
 ZO8  CONST_04  CAC  CAG  CAM  CAO  180.00  0.0  0
 ZO8  CONST_05  NAC  CAJ  CAM  CAO    0.00  0.0  0
 ZO8  CONST_06  SAK  CAJ  CAM  CAO  180.00  0.0  0
 ZO8  CONST_07  CAF  CAL  CAO  CAN    0.00  0.0  0
 ZO8  CONST_08  CAG  CAM  CAO  CAN  180.00  0.0  0
 ZO8  CONST_09  CAJ  CAM  CAO  CAN    0.00  0.0  0
 ZO8  CONST_10  CAF  N    CAH  CAN    0.00  0.0  0
 ZO8  CONST_11  CAJ  NAC  CAK  CAN    0.00  0.0  0
 ZO8  CONST_12  CAL  CAO  CAN  CAH    0.00  0.0  0
 ZO8  CONST_13  CAM  CAO  CAN  CAH  180.00  0.0  0
 ZO8  CONST_14  NAC  CAK  CAN  CAH  180.00  0.0  0
 ZO8  CONST_15  CAL  CAF  N    CAH    0.00  0.0  0
 ZO8  CONST_16  CAM  CAO  CAL  CAF  180.00  0.0  0
 ZO8  CONST_17  CAK  CAN  CAO  CAL  180.00  0.0  0
 ZO8  CONST_18  CAG  CAM  CAO  CAL    0.00  0.0  0
 ZO8  CONST_19  CAJ  CAM  CAO  CAL  180.00  0.0  0
 ZO8  CONST_20  CAJ  CAM  CAG  CAC    0.00  0.0  0
 ZO8  CONST_21  CAM  CAJ  SAK  CAC    0.00  0.0  0
 ZO8  CONST_22  NAC  CAJ  SAK  CAC  180.00  0.0  0
 ZO8  CONST_23  CAJ  SAK  CAC  CAG    0.00  0.0  0
 ZO8  CONST_24  NAC  CAJ  CAM  CAG  180.00  0.0  0
 ZO8  CONST_25  SAK  CAJ  CAM  CAG    0.00  0.0  0
 ZO8  CONST_26  CAK  CAN  CAO  CAM    0.00  0.0  0
 ZO8  CONST_27  SAK  CAC  CAG  CAM    0.00  0.0  0
 ZO8  CONST_28  CAK  NAC  CAJ  CAM    0.00  0.0  0
 ZO8  CONST_29  CAK  NAC  CAJ  SAK  180.00  0.0  0
 ZO8  CONST_30  N    CAH  CAN  CAK  180.00  0.0  0
 ZO8  CONST_31  HAH  CAH  CAN  CAO  180.00  0.0  0
 ZO8  CONST_32  HAK  CAK  CAN  CAO  180.00  0.0  0
 ZO8  CONST_33  HAF  CAF  CAL  CAO  180.00  0.0  0
 ZO8  CONST_34  HAG  CAG  CAM  CAO    0.00  0.0  0
 ZO8  CONST_35  HAL  CAL  CAO  CAN  180.00  0.0  0
 ZO8  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
 ZO8  plan-1  CAO  0.020
 ZO8  plan-1  CAN  0.020
 ZO8  plan-1  CAH  0.020
 ZO8  plan-1  CAF  0.020
 ZO8  plan-1  CAL  0.020
 ZO8  plan-1  CAC  0.020
 ZO8  plan-1  CAG  0.020
 ZO8  plan-1  CAM  0.020
 ZO8  plan-1  CAJ  0.020
 ZO8  plan-1  NAC  0.020
 ZO8  plan-1  SAK  0.020
 ZO8  plan-1  CAK  0.020
 ZO8  plan-1  N    0.020
 ZO8  plan-1  HAL  0.020
 ZO8  plan-1  HAH  0.020
 ZO8  plan-1  HAK  0.020
 ZO8  plan-1  HAF  0.020
 ZO8  plan-1  HAC  0.020
 ZO8  plan-1  HAG  0.020

