# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 07:02:03 2020
#   Inital geometry file: a 85 line input string
#   Ligand name: 5-(2-chlorobenzyl)-2-hydroxy-3-nitrobenzaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1c(C=O)cc(Cc2ccccc2Cl)cc1[N+]([O-])=O
#
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
 4P8  4P8  5-(2-chlorobenzyl)-2-hydroxy-3-nitrobenzaldehyde  ligand  30  20  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_4P8
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
 4P8  OAP  O   O      0  -0.369  -3.3202   3.0143   1.1069
 4P8  CAO  C   C1     0   0.134  -2.2544   2.7591   0.6028
 4P8  CAM  C   CR6    0  -0.093  -1.8145   1.4554   0.0796
 4P8  CAK  C   CR16   0  -0.302  -0.5323   1.4002  -0.4435
 4P8  CAN  C   CR6    0   0.354  -2.6253   0.3002   0.0874
 4P8  OAQ  O   OH1    0  -0.570  -3.8354   0.3808   0.5938
 4P8  CAL  C   CR6    0   0.194  -2.0649  -0.8717  -0.4597
 4P8  NAR  N   N      1   0.364  -2.8183  -2.0954  -0.4973
 4P8  OAT  O   O     -1  -0.426  -3.9546  -2.0895  -0.0408
 4P8  OAS  O   O      0  -0.356  -2.3178  -3.0813  -0.9720
 4P8  CAJ  C   CR16   0  -0.371  -0.7697  -0.8922  -0.9783
 4P8  CAI  C   CR6    0   0.166   0.0163   0.2386  -0.9799
 4P8  CAH  C   CH2    0  -0.612   1.4135   0.2355  -1.5472
 4P8  CAB  C   CR6    0   0.230   2.4475   0.6209  -0.5243
 4P8  CAA  C   CR6    0  -0.114   2.8313  -0.2343   0.5070
 4P8  CLG  CL  CL     0  -0.123   2.1364  -1.8218   0.6102
 4P8  CAF  C   CR16   0  -0.198   3.7678   0.1361   1.4594
 4P8  CAE  C   CR16   0  -0.277   4.3440   1.3964   1.3940
 4P8  CAD  C   CR16   0  -0.230   3.9844   2.2690   0.3777
 4P8  CAC  C   CR16   0  -0.331   3.0474   1.8771  -0.5673
 4P8  H1   H   H      0   0.201  -1.4822   3.5413   0.4912
 4P8  H2   H   HCR6   0   0.283   0.0614   2.3090  -0.4309
 4P8  H3   H   HOH1   0   0.489  -4.2595  -0.4988   0.5280
 4P8  H4   H   HCR6   0   0.305  -0.3800  -1.8142  -1.3865
 4P8  H5   H   HCH2   0   0.284   1.6374  -0.7469  -1.9658
 4P8  H6   H   HCH2   0   0.291   1.4626   0.9436  -2.3775
 4P8  H7   H   HCR6   0   0.280   4.0482  -0.5543   2.2432
 4P8  H8   H   HCR6   0   0.269   5.0736   1.6880   2.1376
 4P8  H9   H   HCR6   0   0.264   4.4313   3.2522   0.3178
 4P8  H10  H   HCR6   0   0.265   2.7704   2.5589  -1.3621

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
 4P8  CAH  CAB  single    1.505  0.020  1.505
 4P8  CAH  CAI  single    1.508  0.020  1.508
 4P8  CAC  CAB  aromatic  1.393  0.020  1.393
 4P8  CAC  CAD  aromatic  1.387  0.020  1.387
 4P8  CAB  CAA  aromatic  1.394  0.020  1.394
 4P8  CAD  CAE  aromatic  1.387  0.020  1.387
 4P8  CAA  CLG  single    1.736  0.020  1.736
 4P8  CAA  CAF  aromatic  1.386  0.020  1.386
 4P8  CAE  CAF  aromatic  1.387  0.020  1.387
 4P8  CAI  CAK  aromatic  1.392  0.020  1.392
 4P8  CAI  CAJ  aromatic  1.377  0.020  1.377
 4P8  CAK  CAM  aromatic  1.386  0.020  1.386
 4P8  CAJ  CAL  aromatic  1.395  0.020  1.395
 4P8  CAM  CAO  single    1.472  0.020  1.472
 4P8  CAM  CAN  aromatic  1.411  0.020  1.411
 4P8  CAL  CAN  aromatic  1.410  0.020  1.410
 4P8  CAL  NAR  single    1.437  0.020  1.437
 4P8  CAO  OAP  double    1.206  0.020  1.206
 4P8  OAT  NAR  single    1.225  0.020  1.225
 4P8  CAN  OAQ  single    1.314  0.020  1.314
 4P8  NAR  OAS  double    1.203  0.020  1.203
 4P8  CAO  H1   single    0.930  0.020  1.080
 4P8  CAK  H2   single    0.930  0.020  1.080
 4P8  OAQ  H3   single    0.850  0.020  0.980
 4P8  CAJ  H4   single    0.930  0.020  1.080
 4P8  CAH  H5   single    0.970  0.020  1.090
 4P8  CAH  H6   single    0.970  0.020  1.090
 4P8  CAF  H7   single    0.930  0.020  1.080
 4P8  CAE  H8   single    0.930  0.020  1.080
 4P8  CAD  H9   single    0.930  0.020  1.080
 4P8  CAC  H10  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
 4P8  H1   CAO  CAM  112.48  3.000
 4P8  H1   CAO  OAP  120.66  3.000
 4P8  CAM  CAO  OAP  126.86  3.000
 4P8  CAN  CAM  CAK  120.07  3.000
 4P8  CAN  CAM  CAO  123.46  3.000
 4P8  CAK  CAM  CAO  116.48  3.000
 4P8  H2   CAK  CAI  119.17  3.000
 4P8  H2   CAK  CAM  117.93  3.000
 4P8  CAI  CAK  CAM  122.90  3.000
 4P8  CAL  CAN  OAQ  124.52  3.000
 4P8  OAQ  CAN  CAM  118.74  3.000
 4P8  CAL  CAN  CAM  116.74  3.000
 4P8  H3   OAQ  CAN  108.54  3.000
 4P8  CAJ  CAL  NAR  117.66  3.000
 4P8  NAR  CAL  CAN  120.63  3.000
 4P8  CAJ  CAL  CAN  121.70  3.000
 4P8  OAS  NAR  OAT  122.48  3.000
 4P8  OAS  NAR  CAL  119.33  3.000
 4P8  OAT  NAR  CAL  118.19  3.000
 4P8  H4   CAJ  CAI  119.62  3.000
 4P8  H4   CAJ  CAL  119.18  3.000
 4P8  CAI  CAJ  CAL  121.21  3.000
 4P8  CAH  CAI  CAJ  121.84  3.000
 4P8  CAJ  CAI  CAK  117.38  3.000
 4P8  CAH  CAI  CAK  120.78  3.000
 4P8  H6   CAH  H5   106.43  3.000
 4P8  H6   CAH  CAB  108.65  3.000
 4P8  H5   CAH  CAB  110.51  3.000
 4P8  H6   CAH  CAI  109.04  3.000
 4P8  H5   CAH  CAI  109.65  3.000
 4P8  CAB  CAH  CAI  112.36  3.000
 4P8  CAC  CAB  CAA  117.24  3.000
 4P8  CAA  CAB  CAH  122.35  3.000
 4P8  CAC  CAB  CAH  120.40  3.000
 4P8  CAF  CAA  CLG  118.29  3.000
 4P8  CAF  CAA  CAB  122.04  3.000
 4P8  CLG  CAA  CAB  119.66  3.000
 4P8  H7   CAF  CAE  120.43  3.000
 4P8  H7   CAF  CAA  120.17  3.000
 4P8  CAE  CAF  CAA  119.40  3.000
 4P8  H8   CAE  CAD  120.59  3.000
 4P8  H8   CAE  CAF  119.51  3.000
 4P8  CAD  CAE  CAF  119.90  3.000
 4P8  H9   CAD  CAC  119.87  3.000
 4P8  H9   CAD  CAE  120.36  3.000
 4P8  CAC  CAD  CAE  119.77  3.000
 4P8  H10  CAC  CAD  119.66  3.000
 4P8  H10  CAC  CAB  118.70  3.000
 4P8  CAD  CAC  CAB  121.65  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
 4P8  CONST_01  CAJ  CAI  CAK  CAM     0.00   0.0  0
 4P8  CONST_02  CAJ  CAL  CAN  CAM     0.00   0.0  0
 4P8  CONST_03  CAL  CAJ  CAI  CAK     0.00   0.0  0
 4P8  CONST_04  CAL  CAN  CAM  CAK     0.00   0.0  0
 4P8  CONST_05  CAI  CAK  CAM  CAN     0.00   0.0  0
 4P8  CONST_06  CAI  CAJ  CAL  CAN     0.00   0.0  0
 4P8  CONST_07  CAE  CAD  CAC  CAB     0.00   0.0  0
 4P8  CONST_08  CAE  CAF  CAA  CAB     0.00   0.0  0
 4P8  CONST_09  CAD  CAC  CAB  CAA     0.00   0.0  0
 4P8  CONST_10  CAD  CAE  CAF  CAA     0.00   0.0  0
 4P8  CONST_11  CAC  CAB  CAA  CAF     0.00   0.0  0
 4P8  CONST_12  CAC  CAD  CAE  CAF     0.00   0.0  0
 4P8  CONST_13  CAI  CAK  CAM  CAO   180.00   0.0  0
 4P8  CONST_14  CAL  CAN  CAM  CAO   180.00   0.0  0
 4P8  CONST_15  CAH  CAI  CAK  CAM   180.00   0.0  0
 4P8  CONST_16  NAR  CAL  CAN  CAM   180.00   0.0  0
 4P8  CONST_17  OAQ  CAN  CAM  CAK   180.00   0.0  0
 4P8  CONST_18  CAJ  CAL  CAN  OAQ   180.00   0.0  0
 4P8  CONST_19  CAH  CAI  CAJ  CAL   180.00   0.0  0
 4P8  CONST_20  CAI  CAJ  CAL  NAR   180.00   0.0  0
 4P8  CONST_21  CAD  CAC  CAB  CAH   180.00   0.0  0
 4P8  CONST_22  CAF  CAA  CAB  CAH   180.00   0.0  0
 4P8  CONST_23  CAC  CAB  CAA  CLG   180.00   0.0  0
 4P8  CONST_24  CAE  CAF  CAA  CLG   180.00   0.0  0
 4P8  CONST_25  H4   CAJ  CAI  CAK   180.00   0.0  0
 4P8  CONST_26  H2   CAK  CAM  CAN   180.00   0.0  0
 4P8  CONST_27  H9   CAD  CAC  CAB   180.00   0.0  0
 4P8  CONST_28  H7   CAF  CAA  CAB   180.00   0.0  0
 4P8  CONST_29  H10  CAC  CAB  CAA   180.00   0.0  0
 4P8  CONST_30  H8   CAE  CAF  CAA   180.00   0.0  0
 4P8  CONST_31  OAT  NAR  CAL  CAN     0.00   0.0  0
 4P8  CONST_32  OAS  NAR  CAL  CAN   180.00   0.0  0
 4P8  CONST_33  CAJ  CAL  NAR  OAT   180.00   0.0  0
 4P8  CONST_34  CAJ  CAL  NAR  OAS     0.00   0.0  0
 4P8  Var_01    CAB  CAH  CAI  CAK    59.81  30.0  2
 4P8  Var_02    CAC  CAB  CAH  CAI  -105.73  30.0  2
 4P8  Var_03    CAK  CAM  CAO  OAP  -179.30  30.0  2

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
 4P8  plan-1  CAO  0.020
 4P8  plan-1  CAM  0.020
 4P8  plan-1  CAK  0.020
 4P8  plan-1  CAN  0.020
 4P8  plan-1  OAQ  0.020
 4P8  plan-1  CAL  0.020
 4P8  plan-1  NAR  0.020
 4P8  plan-1  CAJ  0.020
 4P8  plan-1  CAI  0.020
 4P8  plan-1  CAH  0.020
 4P8  plan-1  H2   0.020
 4P8  plan-1  H4   0.020
 4P8  plan-2  CAH  0.020
 4P8  plan-2  CAB  0.020
 4P8  plan-2  CAA  0.020
 4P8  plan-2  CLG  0.020
 4P8  plan-2  CAF  0.020
 4P8  plan-2  CAE  0.020
 4P8  plan-2  CAD  0.020
 4P8  plan-2  CAC  0.020
 4P8  plan-2  H7   0.020
 4P8  plan-2  H8   0.020
 4P8  plan-2  H9   0.020
 4P8  plan-2  H10  0.020
 4P8  plan-3  CAL  0.020
 4P8  plan-3  NAR  0.020
 4P8  plan-3  OAT  0.020
 4P8  plan-3  OAS  0.020
 4P8  plan-4  OAP  0.020
 4P8  plan-4  CAO  0.020
 4P8  plan-4  CAM  0.020
 4P8  plan-4  H1   0.020

