# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 17:15:31 2020
#   Inital geometry file: a 107 line input string
#   Ligand name: (1R,5S)-3-(4-chlorobenzoyl)-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc(cc1)C(=O)N2C[C@@H]3C[C@H](C2)C4=CC=CC(=O)N4C3
#
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
 0SJ  0SJ  (1R,5S)-3-(4-chlorobenzoyl)-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one  ligand  40  23  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_0SJ
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
 0SJ  OAB  O   O     0  -0.527   1.0055   2.7833  -1.2012
 0SJ  CAU  C   CR6   0   0.557   1.8182   2.2102  -0.4759
 0SJ  CAL  C   CR16  0  -0.463   2.5490   2.8455   0.5788
 0SJ  CAF  C   CR16  0  -0.107   3.4648   2.1618   1.3140
 0SJ  CAG  C   CR16  0  -0.417   3.6939   0.7969   1.0674
 0SJ  CAT  C   CR6   0   0.462   2.9847   0.1615   0.0912
 0SJ  NAY  N   NR6   0  -0.570   2.0814   0.8489  -0.6659
 0SJ  CAP  C   CH2   0  -0.298   1.3846   0.2478  -1.8167
 0SJ  CAV  C   CH1   0  -0.286   1.4996  -1.2658  -1.9188
 0SJ  CAN  C   CH2   0  -0.324   0.4859  -1.9797  -1.0239
 0SJ  CAM  C   CH2   0  -0.450   2.9123  -1.7014  -1.5694
 0SJ  CAW  C   CH1   0  -0.360   3.1325  -1.3186  -0.1135
 0SJ  CAO  C   CH2   0  -0.302   2.1089  -2.0490   0.7713
 0SJ  NAX  N   NT    0  -0.448   0.7568  -1.7008   0.3776
 0SJ  CAQ  C   C     0   0.521   0.0063  -0.8936   1.1615
 0SJ  OAA  O   O     0  -0.470   0.4037  -0.4241   2.2168
 0SJ  CAR  C   CR6   0  -0.076  -1.3918  -0.5988   0.7148
 0SJ  CAH  C   CR16  0  -0.258  -2.3218  -1.6165   0.5285
 0SJ  CAJ  C   CR16  0  -0.200  -3.6397  -1.3199   0.2181
 0SJ  CAS  C   CR6   0  -0.041  -4.0170   0.0073   0.0811
 0SJ  CL1  CL  CL    0  -0.120  -5.6577   0.3866  -0.3207
 0SJ  CAK  C   CR16  0  -0.202  -3.1053   1.0362   0.2612
 0SJ  CAI  C   CR16  0  -0.277  -1.7959   0.7264   0.5936
 0SJ  H1   H   HCR6  0   0.264   2.3516   3.8947   0.7514
 0SJ  H2   H   HCR6  0   0.270   4.0185   2.6671   2.0953
 0SJ  H3   H   HCR6  0   0.265   4.4014   0.2311   1.6564
 0SJ  H4   H   HCH2  0   0.265   0.3370   0.5439  -1.7680
 0SJ  H5   H   HCH2  0   0.278   1.7956   0.7031  -2.7201
 0SJ  H6   H   HCH1  0   0.282   1.2603  -1.5292  -2.9515
 0SJ  H7   H   HCH2  0   0.282  -0.5203  -1.6653  -1.2867
 0SJ  H8   H   HCH2  0   0.266   0.5436  -3.0592  -1.1899
 0SJ  H9   H   HCH2  0   0.261   3.0297  -2.7803  -1.6945
 0SJ  H10  H   HCH2  0   0.262   3.6472  -1.2188  -2.2178
 0SJ  H11  H   HCH1  0   0.287   4.1296  -1.6081   0.2220
 0SJ  H12  H   HCH2  0   0.268   2.2428  -3.1280   0.6493
 0SJ  H13  H   HCH2  0   0.282   2.2590  -1.8079   1.8197
 0SJ  H14  H   HCR6  0   0.280  -2.0256  -2.6529   0.6310
 0SJ  H15  H   HCR6  0   0.286  -4.3604  -2.1147   0.0845
 0SJ  H19  H   HCR6  0   0.286  -3.4098   2.0679   0.1505
 0SJ  H20  H   HCR6  0   0.272  -1.0879   1.5311   0.7446

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
 0SJ  OAA  CAQ  double    1.222  0.020  1.222
 0SJ  CL1  CAS  single    1.731  0.020  1.731
 0SJ  CAS  CAK  aromatic  1.387  0.020  1.387
 0SJ  CAS  CAJ  aromatic  1.386  0.020  1.386
 0SJ  CAK  CAI  aromatic  1.386  0.020  1.386
 0SJ  OAB  CAU  double    1.231  0.020  1.231
 0SJ  CAJ  CAH  aromatic  1.386  0.020  1.386
 0SJ  CAI  CAR  aromatic  1.391  0.020  1.391
 0SJ  CAH  CAR  aromatic  1.391  0.020  1.391
 0SJ  CAR  CAQ  single    1.497  0.020  1.497
 0SJ  CAQ  NAX  single    1.353  0.020  1.353
 0SJ  CAU  CAL  single    1.432  0.020  1.432
 0SJ  CAU  NAY  single    1.399  0.020  1.399
 0SJ  CAL  CAF  double    1.359  0.020  1.359
 0SJ  CAN  NAX  single    1.454  0.020  1.454
 0SJ  CAN  CAV  single    1.529  0.020  1.529
 0SJ  NAX  CAO  single    1.451  0.020  1.451
 0SJ  CAP  NAY  single    1.473  0.020  1.473
 0SJ  CAP  CAV  single    1.521  0.020  1.521
 0SJ  NAY  CAT  single    1.364  0.020  1.364
 0SJ  CAF  CAG  single    1.406  0.020  1.406
 0SJ  CAV  CAM  single    1.519  0.020  1.519
 0SJ  CAT  CAG  double    1.364  0.020  1.364
 0SJ  CAT  CAW  single    1.501  0.020  1.501
 0SJ  CAO  CAW  single    1.538  0.020  1.538
 0SJ  CAW  CAM  single    1.521  0.020  1.521
 0SJ  CAL  H1   single    0.930  0.020  1.080
 0SJ  CAF  H2   single    0.930  0.020  1.080
 0SJ  CAG  H3   single    0.930  0.020  1.080
 0SJ  CAP  H4   single    0.970  0.020  1.090
 0SJ  CAP  H5   single    0.970  0.020  1.090
 0SJ  CAV  H6   single    0.970  0.020  1.090
 0SJ  CAN  H7   single    0.970  0.020  1.090
 0SJ  CAN  H8   single    0.970  0.020  1.090
 0SJ  CAM  H9   single    0.970  0.020  1.090
 0SJ  CAM  H10  single    0.970  0.020  1.090
 0SJ  CAW  H11  single    0.970  0.020  1.090
 0SJ  CAO  H12  single    0.970  0.020  1.090
 0SJ  CAO  H13  single    0.970  0.020  1.090
 0SJ  CAH  H14  single    0.930  0.020  1.080
 0SJ  CAJ  H15  single    0.930  0.020  1.080
 0SJ  CAK  H19  single    0.930  0.020  1.080
 0SJ  CAI  H20  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
 0SJ  NAY  CAU  CAL  115.83  3.000
 0SJ  NAY  CAU  OAB  119.80  3.000
 0SJ  CAL  CAU  OAB  124.37  3.000
 0SJ  H1   CAL  CAF  121.65  3.000
 0SJ  H1   CAL  CAU  117.06  3.000
 0SJ  CAF  CAL  CAU  121.28  3.000
 0SJ  H2   CAF  CAG  119.76  3.000
 0SJ  H2   CAF  CAL  120.01  3.000
 0SJ  CAG  CAF  CAL  120.22  3.000
 0SJ  H3   CAG  CAT  119.13  3.000
 0SJ  H3   CAG  CAF  121.29  3.000
 0SJ  CAT  CAG  CAF  119.55  3.000
 0SJ  CAW  CAT  NAY  119.08  3.000
 0SJ  CAW  CAT  CAG  120.38  3.000
 0SJ  NAY  CAT  CAG  120.45  3.000
 0SJ  CAP  NAY  CAT  122.75  3.000
 0SJ  CAT  NAY  CAU  122.63  3.000
 0SJ  CAP  NAY  CAU  114.45  3.000
 0SJ  H5   CAP  H4   106.59  3.000
 0SJ  H5   CAP  CAV  109.32  3.000
 0SJ  H4   CAP  CAV  110.24  3.000
 0SJ  H5   CAP  NAY  107.34  3.000
 0SJ  H4   CAP  NAY  107.99  3.000
 0SJ  CAV  CAP  NAY  115.00  3.000
 0SJ  H6   CAV  CAM  110.61  3.000
 0SJ  H6   CAV  CAN  107.19  3.000
 0SJ  CAM  CAV  CAN  110.36  3.000
 0SJ  H6   CAV  CAP  106.67  3.000
 0SJ  CAM  CAV  CAP  109.88  3.000
 0SJ  CAN  CAV  CAP  112.03  3.000
 0SJ  H8   CAN  H7   107.32  3.000
 0SJ  H8   CAN  NAX  109.01  3.000
 0SJ  H7   CAN  NAX  110.50  3.000
 0SJ  H8   CAN  CAV  109.69  3.000
 0SJ  H7   CAN  CAV  109.71  3.000
 0SJ  NAX  CAN  CAV  110.55  3.000
 0SJ  H10  CAM  H9   107.22  3.000
 0SJ  H10  CAM  CAW  111.06  3.000
 0SJ  H9   CAM  CAW  110.03  3.000
 0SJ  H10  CAM  CAV  111.25  3.000
 0SJ  H9   CAM  CAV  110.90  3.000
 0SJ  CAW  CAM  CAV  106.41  3.000
 0SJ  H11  CAW  CAO  107.78  3.000
 0SJ  H11  CAW  CAM  111.08  3.000
 0SJ  CAO  CAW  CAM  109.56  3.000
 0SJ  H11  CAW  CAT  108.03  3.000
 0SJ  CAM  CAW  CAT  111.36  3.000
 0SJ  CAO  CAW  CAT  108.92  3.000
 0SJ  H13  CAO  H12  108.04  3.000
 0SJ  H13  CAO  NAX  109.72  3.000
 0SJ  H12  CAO  NAX  108.70  3.000
 0SJ  H13  CAO  CAW  110.98  3.000
 0SJ  H12  CAO  CAW  108.83  3.000
 0SJ  NAX  CAO  CAW  110.50  3.000
 0SJ  CAQ  NAX  CAO  120.21  3.000
 0SJ  CAO  NAX  CAN  112.90  3.000
 0SJ  CAQ  NAX  CAN  124.72  3.000
 0SJ  CAR  CAQ  OAA  119.07  3.000
 0SJ  CAR  CAQ  NAX  117.57  3.000
 0SJ  OAA  CAQ  NAX  123.34  3.000
 0SJ  CAI  CAR  CAH  119.41  3.000
 0SJ  CAH  CAR  CAQ  121.35  3.000
 0SJ  CAI  CAR  CAQ  119.01  3.000
 0SJ  H14  CAH  CAJ  119.09  3.000
 0SJ  H14  CAH  CAR  120.31  3.000
 0SJ  CAJ  CAH  CAR  120.60  3.000
 0SJ  H15  CAJ  CAS  120.67  3.000
 0SJ  H15  CAJ  CAH  120.27  3.000
 0SJ  CAS  CAJ  CAH  119.06  3.000
 0SJ  CAK  CAS  CL1  119.39  3.000
 0SJ  CAK  CAS  CAJ  121.24  3.000
 0SJ  CL1  CAS  CAJ  119.38  3.000
 0SJ  H19  CAK  CAI  120.25  3.000
 0SJ  H19  CAK  CAS  120.64  3.000
 0SJ  CAI  CAK  CAS  119.11  3.000
 0SJ  H20  CAI  CAK  119.02  3.000
 0SJ  H20  CAI  CAR  120.41  3.000
 0SJ  CAK  CAI  CAR  120.56  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
 0SJ  CONST_01  CAS  CAK  CAI  CAR     0.00   0.0  0
 0SJ  CONST_02  CAS  CAJ  CAH  CAR     0.00   0.0  0
 0SJ  CONST_03  CAK  CAS  CAJ  CAH     0.00   0.0  0
 0SJ  CONST_04  CAK  CAI  CAR  CAH     0.00   0.0  0
 0SJ  CONST_05  CAI  CAK  CAS  CAJ     0.00   0.0  0
 0SJ  CONST_06  CAI  CAR  CAH  CAJ     0.00   0.0  0
 0SJ  CONST_07  CAP  NAY  CAU  CAL   180.00   0.0  0
 0SJ  CONST_08  CAT  NAY  CAU  CAL     0.00   0.0  0
 0SJ  CONST_09  CAK  CAI  CAR  CAQ   180.00   0.0  0
 0SJ  CONST_10  CAJ  CAH  CAR  CAQ   180.00   0.0  0
 0SJ  CONST_11  CL1  CAS  CAJ  CAH   180.00   0.0  0
 0SJ  CONST_12  CAI  CAK  CAS  CL1   180.00   0.0  0
 0SJ  CONST_14  CAR  CAQ  NAX  CAO   180.00   0.0  0
 0SJ  CONST_15  CAP  NAY  CAU  OAB     0.00   0.0  0
 0SJ  CONST_16  CAT  NAY  CAU  OAB   180.00   0.0  0
 0SJ  CONST_17  H19  CAK  CAI  CAR   180.00   0.0  0
 0SJ  CONST_18  H15  CAJ  CAH  CAR   180.00   0.0  0
 0SJ  CONST_19  H20  CAI  CAR  CAH   180.00   0.0  0
 0SJ  CONST_20  H14  CAH  CAJ  CAS   180.00   0.0  0
 0SJ  CONST_22  OAA  CAQ  NAX  CAO     0.00   0.0  0
 0SJ  Var_01    CAV  CAP  NAY  CAU  -171.58  30.0  1
 0SJ  Var_02    CAO  NAX  CAN  CAV   -55.90  30.0  3
 0SJ  Var_03    CAW  CAO  NAX  CAN    56.54  30.0  3
 0SJ  Var_04    CAI  CAR  CAQ  NAX  -125.94  30.0  3

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
 0SJ  chir_01  CAV  CAN  CAP  CAM  negativ
 0SJ  chir_02  CAW  CAM  CAO  CAT  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
 0SJ  plan-1  CAQ  0.020
 0SJ  plan-1  CAR  0.020
 0SJ  plan-1  CAH  0.020
 0SJ  plan-1  CAJ  0.020
 0SJ  plan-1  CAS  0.020
 0SJ  plan-1  CL1  0.020
 0SJ  plan-1  CAK  0.020
 0SJ  plan-1  CAI  0.020
 0SJ  plan-1  H14  0.020
 0SJ  plan-1  H15  0.020
 0SJ  plan-1  H19  0.020
 0SJ  plan-1  H20  0.020
 0SJ  plan-2  CAN  0.020
 0SJ  plan-2  CAO  0.020
 0SJ  plan-2  NAX  0.020
 0SJ  plan-2  CAQ  0.020
 0SJ  plan-2  OAA  0.020
 0SJ  plan-2  CAR  0.020
 0SJ  plan-3  OAB  0.020
 0SJ  plan-3  CAU  0.020
 0SJ  plan-3  CAL  0.020
 0SJ  plan-3  CAF  0.020
 0SJ  plan-3  CAG  0.020
 0SJ  plan-3  CAT  0.020
 0SJ  plan-3  NAY  0.020
 0SJ  plan-3  CAP  0.020
 0SJ  plan-3  CAW  0.020
 0SJ  plan-3  H1   0.020
 0SJ  plan-3  H2   0.020
 0SJ  plan-3  H3   0.020

