# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 17:48:09 2020
#   Inital geometry file: a 81 line input string
#   Ligand name: 3-(12-oxidanylidene-7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),9-trien-10-yl)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCC1=Nc2sc3CCCc3c2C(=O)N1
#
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
 F4W  F4W  '3-(12-oxidanylidene-7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),9-trien-10-yl)propanoic acid'  ligand  29  18  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_F4W
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
 F4W  OAH  O  O      0  -0.605   5.5300  -0.7281   0.1395
 F4W  CAQ  C  C      0   0.423   5.0523   0.4053  -0.0619
 F4W  OAR  O  OC    -1  -0.628   5.6944   1.4599  -0.2438
 F4W  CAP  C  CH2    0  -0.587   3.5196   0.5482  -0.0940
 F4W  CAO  C  CH2    0  -0.541   2.7649  -0.7494   0.1242
 F4W  CAN  C  CR6    0   0.520   1.2759  -0.6102   0.0739
 F4W  NAM  N  N      0  -0.453   0.6955   0.5467   0.1365
 F4W  CAL  C  CR56   0  -0.051  -0.6526   0.5249   0.1012
 F4W  SAK  S  S2     0   0.221  -1.5937   1.9798   0.1691
 F4W  CAJ  C  CR5    0  -0.229  -3.0536   1.0632   0.0875
 F4W  CAI  C  CH2    0  -0.479  -4.4933   1.4473   0.0133
 F4W  CAB  C  CH2    0  -0.467  -5.1782   0.0728   0.2166
 F4W  CAC  C  CH2    0  -0.495  -4.1314  -1.0161  -0.1229
 F4W  CAD  C  CR5    0   0.192  -2.8401  -0.2708   0.0085
 F4W  CAE  C  CR56   0  -0.097  -1.4566  -0.5988   0.0142
 F4W  CAF  C  CR6    0   0.514  -0.8146  -1.8818  -0.0563
 F4W  OAA  O  O      0  -0.464  -1.3612  -2.9693  -0.1421
 F4W  NAG  N  NR16   0  -0.696   0.5689  -1.7692  -0.0218
 F4W  H2   H  HCH2   0   0.236   3.2260   1.2851   0.6579
 F4W  H3   H  HCH2   0   0.233   3.2328   0.9878  -1.0538
 F4W  H4   H  HCH2   0   0.261   3.0684  -1.4977  -0.6121
 F4W  H5   H  HCH2   0   0.272   3.0227  -1.1790   1.0977
 F4W  H7   H  HCH2   0   0.255  -4.7934   2.1744   0.7690
 F4W  H8   H  HCH2   0   0.253  -4.7309   1.8825  -0.9616
 F4W  H9   H  HCH2   0   0.246  -5.4717  -0.0260   1.2622
 F4W  H10  H  HCH2   0   0.243  -6.0816  -0.0231  -0.3841
 F4W  H11  H  HCH2   0   0.248  -4.2016  -1.8751   0.5451
 F4W  H12  H  HCH2   0   0.246  -4.2538  -1.3956  -1.1413
 F4W  H6   H  HNR6   0   0.428   1.0901  -2.6359  -0.0763

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
 F4W  OAH  CAQ  deloc     1.246  0.020  1.246
 F4W  CAQ  OAR  deloc     1.248  0.020  1.248
 F4W  CAQ  CAP  single    1.540  0.020  1.540
 F4W  CAP  CAO  single    1.517  0.020  1.517
 F4W  CAO  CAN  single    1.496  0.020  1.496
 F4W  CAN  NAM  double    1.296  0.020  1.296
 F4W  CAN  NAG  single    1.361  0.020  1.361
 F4W  NAM  CAL  single    1.349  0.020  1.349
 F4W  CAL  SAK  aromatic  1.734  0.020  1.734
 F4W  CAL  CAE  aromatic  1.384  0.020  1.384
 F4W  SAK  CAJ  aromatic  1.726  0.020  1.726
 F4W  CAJ  CAI  single    1.492  0.020  1.492
 F4W  CAJ  CAD  aromatic  1.353  0.020  1.353
 F4W  CAI  CAB  single    1.549  0.020  1.549
 F4W  CAB  CAC  single    1.548  0.020  1.548
 F4W  CAC  CAD  single    1.497  0.020  1.497
 F4W  CAD  CAE  aromatic  1.422  0.020  1.422
 F4W  CAE  CAF  single    1.436  0.020  1.436
 F4W  CAF  OAA  double    1.220  0.020  1.220
 F4W  CAF  NAG  single    1.389  0.020  1.389
 F4W  CAP  H2   single    0.970  0.020  1.090
 F4W  CAP  H3   single    0.970  0.020  1.090
 F4W  CAO  H4   single    0.970  0.020  1.090
 F4W  CAO  H5   single    0.970  0.020  1.090
 F4W  CAI  H7   single    0.970  0.020  1.090
 F4W  CAI  H8   single    0.970  0.020  1.090
 F4W  CAB  H9   single    0.970  0.020  1.090
 F4W  CAB  H10  single    0.970  0.020  1.090
 F4W  CAC  H11  single    0.970  0.020  1.090
 F4W  CAC  H12  single    0.970  0.020  1.090
 F4W  NAG  H6   single    0.860  0.020  1.020

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
 F4W  CAP  CAQ  OAR  115.52  3.000
 F4W  CAP  CAQ  OAH  117.99  3.000
 F4W  OAR  CAQ  OAH  126.50  3.000
 F4W  H3   CAP  H2   105.20  3.000
 F4W  H3   CAP  CAO  109.85  3.000
 F4W  H2   CAP  CAO  110.13  3.000
 F4W  H3   CAP  CAQ  108.46  3.000
 F4W  H2   CAP  CAQ  108.39  3.000
 F4W  CAO  CAP  CAQ  114.39  3.000
 F4W  H5   CAO  H4   105.36  3.000
 F4W  H5   CAO  CAN  107.50  3.000
 F4W  H4   CAO  CAN  108.50  3.000
 F4W  H5   CAO  CAP  110.27  3.000
 F4W  H4   CAO  CAP  110.53  3.000
 F4W  CAN  CAO  CAP  114.25  3.000
 F4W  NAG  CAN  NAM  122.07  3.000
 F4W  NAG  CAN  CAO  116.11  3.000
 F4W  NAM  CAN  CAO  121.81  3.000
 F4W  CAL  NAM  CAN  115.60  3.000
 F4W  CAE  CAL  SAK  111.61  3.000
 F4W  CAE  CAL  NAM  126.53  3.000
 F4W  SAK  CAL  NAM  121.86  3.000
 F4W  CAJ  SAK  CAL   90.67  3.000
 F4W  CAD  CAJ  CAI  113.77  3.000
 F4W  CAD  CAJ  SAK  113.14  3.000
 F4W  CAI  CAJ  SAK  132.99  3.000
 F4W  H8   CAI  H7   107.01  3.000
 F4W  H8   CAI  CAB  111.96  3.000
 F4W  H7   CAI  CAB  112.27  3.000
 F4W  H8   CAI  CAJ  110.88  3.000
 F4W  H7   CAI  CAJ  113.74  3.000
 F4W  CAB  CAI  CAJ  101.05  3.000
 F4W  H10  CAB  H9   107.31  3.000
 F4W  H10  CAB  CAC  112.21  3.000
 F4W  H9   CAB  CAC  109.18  3.000
 F4W  H10  CAB  CAI  111.87  3.000
 F4W  H9   CAB  CAI  108.98  3.000
 F4W  CAC  CAB  CAI  107.24  3.000
 F4W  H12  CAC  H11  106.86  3.000
 F4W  H12  CAC  CAD  110.55  3.000
 F4W  H11  CAC  CAD  113.21  3.000
 F4W  H12  CAC  CAB  111.87  3.000
 F4W  H11  CAC  CAB  112.10  3.000
 F4W  CAD  CAC  CAB  102.35  3.000
 F4W  CAE  CAD  CAC  136.46  3.000
 F4W  CAE  CAD  CAJ  112.38  3.000
 F4W  CAC  CAD  CAJ  111.09  3.000
 F4W  CAF  CAE  CAD  129.85  3.000
 F4W  CAF  CAE  CAL  117.93  3.000
 F4W  CAD  CAE  CAL  112.22  3.000
 F4W  NAG  CAF  OAA  121.35  3.000
 F4W  NAG  CAF  CAE  111.82  3.000
 F4W  OAA  CAF  CAE  126.82  3.000
 F4W  H6   NAG  CAF  116.24  3.000
 F4W  H6   NAG  CAN  117.72  3.000
 F4W  CAF  NAG  CAN  126.04  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
 F4W  CONST_01  CAD  CAJ  SAK  CAL     0.00   0.0  0
 F4W  CONST_02  CAJ  CAD  CAE  CAL     0.00   0.0  0
 F4W  CONST_03  CAD  CAE  CAL  SAK     0.00   0.0  0
 F4W  CONST_04  CAE  CAD  CAJ  SAK     0.00   0.0  0
 F4W  CONST_05  CAE  CAL  SAK  CAJ     0.00   0.0  0
 F4W  CONST_06  CAE  CAF  NAG  CAN     0.00   0.0  0
 F4W  CONST_07  CAF  NAG  CAN  NAM     0.00   0.0  0
 F4W  CONST_08  NAG  CAN  NAM  CAL     0.00   0.0  0
 F4W  CONST_09  CAL  NAM  CAN  CAO   180.00   0.0  0
 F4W  CONST_10  CAF  NAG  CAN  CAO   180.00   0.0  0
 F4W  CONST_11  OAA  CAF  NAG  CAN   180.00   0.0  0
 F4W  CONST_12  H6   NAG  CAN  NAM   180.00   0.0  0
 F4W  Var_01    CAB  CAI  CAJ  SAK  -170.70  30.0  1
 F4W  Var_02    CAC  CAB  CAI  CAJ   -20.24  30.0  1
 F4W  Var_03    CAB  CAC  CAD  CAJ   -12.50  30.0  1
 F4W  Var_04    CAD  CAC  CAB  CAI    20.28  30.0  1
 F4W  Var_05    NAM  CAN  CAO  CAP   -14.43  30.0  3
 F4W  Var_06    CAN  CAO  CAP  CAQ  -179.21  30.0  3
 F4W  Var_07    CAO  CAP  CAQ  OAH    -0.26  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
 F4W  plan-1  CAO  0.020
 F4W  plan-1  CAN  0.020
 F4W  plan-1  NAM  0.020
 F4W  plan-1  CAL  0.020
 F4W  plan-1  SAK  0.020
 F4W  plan-1  CAJ  0.020
 F4W  plan-1  CAI  0.020
 F4W  plan-1  CAC  0.020
 F4W  plan-1  CAD  0.020
 F4W  plan-1  CAE  0.020
 F4W  plan-1  CAF  0.020
 F4W  plan-1  OAA  0.020
 F4W  plan-1  NAG  0.020
 F4W  plan-1  H6   0.020
 F4W  plan-2  OAH  0.020
 F4W  plan-2  CAQ  0.020
 F4W  plan-2  OAR  0.020
 F4W  plan-2  CAP  0.020

