# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 18 02:18:11 2020
#   Inital geometry file: a 84 line input string
#   Ligand name: 8-chloro-2-[(2S)-pyrrolidin-2-yl][1]benzofuro[3,2-d]pyrimidin-4(3H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc2oc3C(=O)NC(=Nc3c2c1)[C@@H]4CCCN4
#
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
 0SX  0SX  8-chloro-2-[(2S)-pyrrolidin-2-yl][1]benzofuro[3,2-d]pyrimidin-4(3H)-one  ligand  32  20  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0SX
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
 0SX  CAH  C   CH2   0  -0.467   4.1002  -0.8287  -1.0237
 0SX  CAF  C   CH2   0  -0.446   4.6396  -2.2704  -0.9780
 0SX  CAG  C   CH2   0  -0.295   4.3693  -2.7232   0.4544
 0SX  NAJ  N   NH1   0  -0.602   3.1527  -2.0008   0.7874
 0SX  CAT  C   CH1   0  -0.152   3.3775  -0.6501   0.3371
 0SX  CAN  C   CR6   0   0.477   2.1060   0.1371   0.2025
 0SX  NAI  N   N     0  -0.436   0.9434  -0.4255   0.2553
 0SX  CAR  C   CR56  0   0.170  -0.1031   0.4192   0.0879
 0SX  CAQ  C   CR56  0   0.014  -1.5152   0.1529   0.0923
 0SX  CAE  C   CR16  0  -0.292  -2.2955  -0.9882   0.2573
 0SX  CAM  C   CR6   0  -0.044  -3.6639  -0.8244   0.1914
 0SX  CL   CL  CL    0  -0.121  -4.6914  -2.2063   0.3909
 0SX  CAC  C   CR16  0  -0.214  -4.2599   0.4239  -0.0299
 0SX  CAD  C   CR16  0  -0.334  -3.4882   1.5598  -0.1940
 0SX  CAP  C   CR56  0   0.365  -2.1156   1.3948  -0.1281
 0SX  OAL  O   O     0  -0.456  -1.1910   2.3752  -0.2611
 0SX  CAS  C   CR56  0   0.152   0.0084   1.7648  -0.1279
 0SX  CAO  C   CR6   0   0.501   1.2756   2.4198  -0.1892
 0SX  OAA  O   O     0  -0.456   1.5097   3.6005  -0.3684
 0SX  NAK  N   NR16  0  -0.702   2.2779   1.4741   0.0003
 0SX  H1   H   HCH2  0   0.252   4.8935  -0.0906  -1.1327
 0SX  H2   H   HCH2  0   0.254   3.4122  -0.6929  -1.8589
 0SX  H3   H   HCH2  0   0.239   4.0947  -2.8995  -1.6821
 0SX  H4   H   HCH2  0   0.241   5.6965  -2.3298  -1.2335
 0SX  H5   H   HCH2  0   0.236   4.2194  -3.8004   0.5419
 0SX  H6   H   HCH2  0   0.202   5.2165  -2.4534   1.1011
 0SX  H7   H   HNH1  0   0.354   2.9396  -2.0376   1.7756
 0SX  H9   H   HCH1  0   0.259   4.0436  -0.0866   1.0109
 0SX  H10  H   HCR6  0   0.286  -1.8462  -1.9563   0.4320
 0SX  H11  H   HCR6  0   0.292  -5.3372   0.5032  -0.0721
 0SX  H12  H   HCR6  0   0.290  -3.9446   2.5248  -0.3655
 0SX  H13  H   HNR6  0   0.434   3.2258   1.8337  -0.0063

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
 0SX  NAJ  CAT  single    1.441  0.020  1.441
 0SX  NAJ  CAG  single    1.454  0.020  1.454
 0SX  CAT  CAN  single    1.501  0.020  1.501
 0SX  CAT  CAH  single    1.551  0.020  1.551
 0SX  CAG  CAF  single    1.526  0.020  1.526
 0SX  CAN  NAK  single    1.363  0.020  1.363
 0SX  CAN  NAI  double    1.293  0.020  1.293
 0SX  NAK  CAO  single    1.391  0.020  1.391
 0SX  NAI  CAR  single    1.355  0.020  1.355
 0SX  CAH  CAF  single    1.540  0.020  1.540
 0SX  CAO  OAA  double    1.217  0.020  1.217
 0SX  CAO  CAS  single    1.428  0.020  1.428
 0SX  CAR  CAS  aromatic  1.367  0.020  1.367
 0SX  CAR  CAQ  aromatic  1.437  0.020  1.437
 0SX  CAS  OAL  aromatic  1.352  0.020  1.352
 0SX  CAE  CAQ  aromatic  1.392  0.020  1.392
 0SX  CAE  CAM  aromatic  1.380  0.020  1.380
 0SX  CAQ  CAP  aromatic  1.397  0.020  1.397
 0SX  OAL  CAP  aromatic  1.354  0.020  1.354
 0SX  CL   CAM  single    1.734  0.020  1.734
 0SX  CAM  CAC  aromatic  1.401  0.020  1.401
 0SX  CAP  CAD  aromatic  1.384  0.020  1.384
 0SX  CAC  CAD  aromatic  1.383  0.020  1.383
 0SX  CAH  H1   single    0.970  0.020  1.090
 0SX  CAH  H2   single    0.970  0.020  1.090
 0SX  CAF  H3   single    0.970  0.020  1.090
 0SX  CAF  H4   single    0.970  0.020  1.090
 0SX  CAG  H5   single    0.970  0.020  1.090
 0SX  CAG  H6   single    0.970  0.020  1.090
 0SX  NAJ  H7   single    0.890  0.020  1.040
 0SX  CAT  H9   single    0.970  0.020  1.090
 0SX  CAE  H10  single    0.930  0.020  1.080
 0SX  CAC  H11  single    0.930  0.020  1.080
 0SX  CAD  H12  single    0.930  0.020  1.080
 0SX  NAK  H13  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
 0SX  H2   CAH  H1   107.37  3.000
 0SX  H2   CAH  CAT  111.32  3.000
 0SX  H1   CAH  CAT  110.43  3.000
 0SX  H2   CAH  CAF  111.11  3.000
 0SX  H1   CAH  CAF  112.48  3.000
 0SX  CAT  CAH  CAF  104.18  3.000
 0SX  H4   CAF  H3   107.59  3.000
 0SX  H4   CAF  CAG  112.08  3.000
 0SX  H3   CAF  CAG  110.27  3.000
 0SX  H4   CAF  CAH  112.58  3.000
 0SX  H3   CAF  CAH  110.25  3.000
 0SX  CAG  CAF  CAH  104.10  3.000
 0SX  H6   CAG  H5   107.51  3.000
 0SX  H6   CAG  NAJ  112.85  3.000
 0SX  H5   CAG  NAJ  110.94  3.000
 0SX  H6   CAG  CAF  110.04  3.000
 0SX  H5   CAG  CAF  113.11  3.000
 0SX  NAJ  CAG  CAF  102.46  3.000
 0SX  H7   NAJ  CAT  111.85  3.000
 0SX  H7   NAJ  CAG  112.46  3.000
 0SX  CAT  NAJ  CAG  105.28  3.000
 0SX  H9   CAT  CAN  107.37  3.000
 0SX  H9   CAT  NAJ  112.48  3.000
 0SX  CAN  CAT  NAJ  112.78  3.000
 0SX  H9   CAT  CAH  108.27  3.000
 0SX  CAN  CAT  CAH  112.11  3.000
 0SX  NAJ  CAT  CAH  103.82  3.000
 0SX  NAK  CAN  NAI  123.12  3.000
 0SX  NAI  CAN  CAT  121.99  3.000
 0SX  NAK  CAN  CAT  114.88  3.000
 0SX  CAR  NAI  CAN  114.72  3.000
 0SX  CAS  CAR  CAQ  105.25  3.000
 0SX  CAQ  CAR  NAI  130.01  3.000
 0SX  CAS  CAR  NAI  124.75  3.000
 0SX  CAP  CAQ  CAE  120.43  3.000
 0SX  CAP  CAQ  CAR  104.90  3.000
 0SX  CAE  CAQ  CAR  134.67  3.000
 0SX  H10  CAE  CAM  121.73  3.000
 0SX  H10  CAE  CAQ  121.34  3.000
 0SX  CAM  CAE  CAQ  116.93  3.000
 0SX  CAC  CAM  CL   118.45  3.000
 0SX  CAC  CAM  CAE  122.36  3.000
 0SX  CL   CAM  CAE  119.19  3.000
 0SX  H11  CAC  CAD  119.42  3.000
 0SX  H11  CAC  CAM  119.70  3.000
 0SX  CAD  CAC  CAM  120.88  3.000
 0SX  H12  CAD  CAP  122.18  3.000
 0SX  H12  CAD  CAC  121.09  3.000
 0SX  CAP  CAD  CAC  116.73  3.000
 0SX  OAL  CAP  CAD  125.88  3.000
 0SX  CAD  CAP  CAQ  122.67  3.000
 0SX  OAL  CAP  CAQ  111.45  3.000
 0SX  CAS  OAL  CAP  105.61  3.000
 0SX  CAO  CAS  OAL  125.16  3.000
 0SX  OAL  CAS  CAR  112.80  3.000
 0SX  CAO  CAS  CAR  122.05  3.000
 0SX  NAK  CAO  OAA  122.76  3.000
 0SX  OAA  CAO  CAS  128.48  3.000
 0SX  NAK  CAO  CAS  108.77  3.000
 0SX  H13  NAK  CAO  115.57  3.000
 0SX  H13  NAK  CAN  117.82  3.000
 0SX  CAO  NAK  CAN  126.60  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
 0SX  CONST_01  CAP  OAL  CAS  CAR    0.00   0.0  0
 0SX  CONST_02  CAM  CAE  CAQ  CAR  180.00   0.0  0
 0SX  CONST_03  OAL  CAP  CAQ  CAR    0.00   0.0  0
 0SX  CONST_04  CAD  CAP  CAQ  CAR  180.00   0.0  0
 0SX  CONST_05  OAL  CAS  CAR  CAQ    0.00   0.0  0
 0SX  CONST_06  CAC  CAM  CAE  CAQ    0.00   0.0  0
 0SX  CONST_07  CAS  OAL  CAP  CAQ    0.00   0.0  0
 0SX  CONST_08  CAC  CAD  CAP  CAQ    0.00   0.0  0
 0SX  CONST_09  CAS  CAR  CAQ  CAE  180.00   0.0  0
 0SX  CONST_10  OAL  CAP  CAQ  CAE  180.00   0.0  0
 0SX  CONST_11  CAD  CAP  CAQ  CAE    0.00   0.0  0
 0SX  CONST_12  CAD  CAC  CAM  CAE    0.00   0.0  0
 0SX  CONST_13  CAP  CAQ  CAE  CAM    0.00   0.0  0
 0SX  CONST_14  CAP  CAD  CAC  CAM    0.00   0.0  0
 0SX  CONST_15  OAL  CAP  CAD  CAC  180.00   0.0  0
 0SX  CONST_16  CAS  OAL  CAP  CAD  180.00   0.0  0
 0SX  CONST_17  CAS  CAR  CAQ  CAP    0.00   0.0  0
 0SX  CONST_18  CAO  NAK  CAN  CAT  180.00   0.0  0
 0SX  CONST_19  CAR  NAI  CAN  CAT  180.00   0.0  0
 0SX  CONST_20  CAS  CAO  NAK  CAN    0.00   0.0  0
 0SX  CONST_21  CAO  NAK  CAN  NAI    0.00   0.0  0
 0SX  CONST_22  NAK  CAN  NAI  CAR    0.00   0.0  0
 0SX  CONST_23  CL   CAM  CAE  CAQ  180.00   0.0  0
 0SX  CONST_24  CAD  CAC  CAM  CL   180.00   0.0  0
 0SX  CONST_25  OAA  CAO  NAK  CAN  180.00   0.0  0
 0SX  CONST_26  H10  CAE  CAQ  CAR    0.00   0.0  0
 0SX  CONST_27  H12  CAD  CAP  CAQ  180.00   0.0  0
 0SX  CONST_28  H11  CAC  CAM  CAE  180.00   0.0  0
 0SX  CONST_29  H13  NAK  CAN  CAT    0.00   0.0  0
 0SX  Var_01    NAJ  CAG  CAF  CAH   31.88  30.0  1
 0SX  Var_02    CAT  NAJ  CAG  CAF  -45.89  30.0  1
 0SX  Var_03    CAT  CAH  CAF  CAG   -7.96  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
 0SX  chir_01  CAT  NAJ  CAN  CAH  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
 0SX  plan-1  CAT  0.020
 0SX  plan-1  CAN  0.020
 0SX  plan-1  NAI  0.020
 0SX  plan-1  CAR  0.020
 0SX  plan-1  CAQ  0.020
 0SX  plan-1  CAE  0.020
 0SX  plan-1  CAM  0.020
 0SX  plan-1  CL   0.020
 0SX  plan-1  CAC  0.020
 0SX  plan-1  CAD  0.020
 0SX  plan-1  CAP  0.020
 0SX  plan-1  OAL  0.020
 0SX  plan-1  CAS  0.020
 0SX  plan-1  CAO  0.020
 0SX  plan-1  OAA  0.020
 0SX  plan-1  NAK  0.020
 0SX  plan-1  H10  0.020
 0SX  plan-1  H11  0.020
 0SX  plan-1  H12  0.020
 0SX  plan-1  H13  0.020

