# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 12:33:51 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: 2,6-dichlorobiphenyl
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1cccc(Cl)c1c2ccccc2
#
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
 DC5  DC5  '2,6-dichlorobiphenyl     '  ligand  22  14  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_DC5
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
 DC5  CA1  C   CR6   0   0.051   0.9265  -0.0367  -0.0051
 DC5  CA6  C   CR16  0  -0.270   1.6343   0.3841  -1.1264
 DC5  CA5  C   CR16  0  -0.244   3.0221   0.3733  -1.1217
 DC5  CA4  C   CR16  0  -0.260   3.7117  -0.0544   0.0053
 DC5  CA3  C   CR16  0  -0.244   3.0082  -0.4728   1.1272
 DC5  CA2  C   CR16  0  -0.270   1.6204  -0.4663   1.1215
 DC5  CB1  C   CR6   0   0.233  -0.5542  -0.0272  -0.0106
 DC5  CB2  C   CR6   0  -0.130  -1.2798   1.1520   0.1559
 DC5  CB3  C   CR16  0  -0.183  -2.6654   1.1768   0.1546
 DC5  CB4  C   CR16  0  -0.288  -3.3598  -0.0093  -0.0195
 DC5  CB5  C   CR16  0  -0.183  -2.6795  -1.2042  -0.1893
 DC5  CB6  C   CR6   0  -0.130  -1.2937  -1.1970  -0.1820
 DC5  CL6  CL  CL    0  -0.113  -0.4604  -2.6968  -0.4086
 DC5  CL1  CL  CL    0  -0.113  -0.4289   2.6412   0.3881
 DC5  HA2  H   HCR6  0   0.256   1.0755  -0.7956   1.9972
 DC5  HA6  H   HCR6  0   0.256   1.1000   0.7201  -2.0061
 DC5  HA3  H   HCR6  0   0.259   3.5393  -0.8076   2.0087
 DC5  HA4  H   HCR6  0   0.259   4.7940  -0.0615   0.0093
 DC5  HA5  H   HCR6  0   0.259   3.5639   0.7011  -1.9993
 DC5  HB3  H   HCR6  0   0.287  -3.1955   2.1090   0.2914
 DC5  HB4  H   HCR6  0   0.280  -4.4410  -0.0023  -0.0223
 DC5  HB5  H   HCR6  0   0.287  -3.2207  -2.1295  -0.3292

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
 DC5  CA1  CA2  aromatic  1.391  0.020  1.391
 DC5  CA1  CA6  aromatic  1.391  0.020  1.391
 DC5  CA1  CB1  single    1.481  0.020  1.481
 DC5  CA2  CA3  aromatic  1.388  0.020  1.388
 DC5  CA3  CA4  aromatic  1.389  0.020  1.389
 DC5  CA4  CA5  aromatic  1.389  0.020  1.389
 DC5  CA5  CA6  aromatic  1.388  0.020  1.388
 DC5  CB1  CB2  aromatic  1.395  0.020  1.395
 DC5  CB1  CB6  aromatic  1.394  0.020  1.394
 DC5  CB2  CB3  aromatic  1.386  0.020  1.386
 DC5  CB2  CL1  single    1.731  0.020  1.731
 DC5  CB3  CB4  aromatic  1.385  0.020  1.385
 DC5  CB4  CB5  aromatic  1.385  0.020  1.385
 DC5  CB5  CB6  aromatic  1.386  0.020  1.386
 DC5  CB6  CL6  single    1.731  0.020  1.731
 DC5  CA2  HA2  single    0.930  0.020  1.080
 DC5  CA6  HA6  single    0.930  0.020  1.080
 DC5  CA3  HA3  single    0.930  0.020  1.080
 DC5  CA4  HA4  single    0.930  0.020  1.080
 DC5  CA5  HA5  single    0.930  0.020  1.080
 DC5  CB3  HB3  single    0.930  0.020  1.080
 DC5  CB4  HB4  single    0.930  0.020  1.080
 DC5  CB5  HB5  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
 DC5  CB1  CA1  CA2  120.25  3.000
 DC5  CB1  CA1  CA6  120.26  3.000
 DC5  CA2  CA1  CA6  119.50  3.000
 DC5  HA6  CA6  CA5  119.91  3.000
 DC5  HA6  CA6  CA1  119.84  3.000
 DC5  CA5  CA6  CA1  120.24  3.000
 DC5  HA5  CA5  CA4  120.18  3.000
 DC5  HA5  CA5  CA6  119.71  3.000
 DC5  CA4  CA5  CA6  120.11  3.000
 DC5  HA4  CA4  CA3  120.11  3.000
 DC5  HA4  CA4  CA5  120.10  3.000
 DC5  CA3  CA4  CA5  119.79  3.000
 DC5  HA3  CA3  CA2  119.71  3.000
 DC5  HA3  CA3  CA4  120.17  3.000
 DC5  CA2  CA3  CA4  120.12  3.000
 DC5  HA2  CA2  CA3  119.90  3.000
 DC5  HA2  CA2  CA1  119.86  3.000
 DC5  CA3  CA2  CA1  120.24  3.000
 DC5  CB6  CB1  CB2  116.62  3.000
 DC5  CB6  CB1  CA1  121.69  3.000
 DC5  CB2  CB1  CA1  121.69  3.000
 DC5  CL1  CB2  CB3  118.44  3.000
 DC5  CL1  CB2  CB1  119.19  3.000
 DC5  CB3  CB2  CB1  122.36  3.000
 DC5  HB3  CB3  CB4  120.56  3.000
 DC5  HB3  CB3  CB2  120.37  3.000
 DC5  CB4  CB3  CB2  119.07  3.000
 DC5  HB4  CB4  CB5  119.75  3.000
 DC5  HB4  CB4  CB3  119.74  3.000
 DC5  CB5  CB4  CB3  120.51  3.000
 DC5  HB5  CB5  CB6  120.38  3.000
 DC5  HB5  CB5  CB4  120.55  3.000
 DC5  CB6  CB5  CB4  119.07  3.000
 DC5  CL6  CB6  CB5  118.44  3.000
 DC5  CL6  CB6  CB1  119.19  3.000
 DC5  CB5  CB6  CB1  122.36  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
 DC5  CONST_01  CA4  CA3  CA2  CA1    0.00  0.0  0
 DC5  CONST_02  CA4  CA5  CA6  CA1    0.00  0.0  0
 DC5  CONST_03  CB3  CB2  CB1  CA1  180.00  0.0  0
 DC5  CONST_04  CB5  CB6  CB1  CA1  180.00  0.0  0
 DC5  CONST_05  CA3  CA2  CA1  CA6    0.00  0.0  0
 DC5  CONST_08  CA3  CA4  CA5  CA6    0.00  0.0  0
 DC5  CONST_09  CA2  CA3  CA4  CA5    0.00  0.0  0
 DC5  CONST_10  CA2  CA1  CA6  CA5    0.00  0.0  0
 DC5  CONST_11  CB1  CA1  CA6  CA5  180.00  0.0  0
 DC5  CONST_12  CB1  CA1  CA2  CA3  180.00  0.0  0
 DC5  CONST_15  CB4  CB3  CB2  CB1    0.00  0.0  0
 DC5  CONST_16  CB4  CB5  CB6  CB1    0.00  0.0  0
 DC5  CONST_17  CB5  CB6  CB1  CB2    0.00  0.0  0
 DC5  CONST_18  CB5  CB4  CB3  CB2    0.00  0.0  0
 DC5  CONST_19  CB6  CB1  CB2  CB3    0.00  0.0  0
 DC5  CONST_20  CB6  CB5  CB4  CB3    0.00  0.0  0
 DC5  CONST_21  CL1  CB2  CB1  CA1    0.00  0.0  0
 DC5  CONST_22  CL6  CB6  CB1  CA1    0.00  0.0  0
 DC5  CONST_23  CL6  CB6  CB1  CB2  180.00  0.0  0
 DC5  CONST_24  CL1  CB2  CB3  CB4  180.00  0.0  0
 DC5  CONST_25  CL6  CB6  CB5  CB4  180.00  0.0  0
 DC5  CONST_26  CL1  CB2  CB1  CB6  180.00  0.0  0
 DC5  CONST_27  HA3  CA3  CA2  CA1  180.00  0.0  0
 DC5  CONST_28  HA5  CA5  CA6  CA1  180.00  0.0  0
 DC5  CONST_29  HA2  CA2  CA1  CA6  180.00  0.0  0
 DC5  CONST_30  HA4  CA4  CA5  CA6  180.00  0.0  0
 DC5  CONST_31  HA6  CA6  CA5  CA4  180.00  0.0  0
 DC5  CONST_32  HB3  CB3  CB2  CB1  180.00  0.0  0
 DC5  CONST_33  HB5  CB5  CB6  CB1  180.00  0.0  0
 DC5  CONST_34  HB4  CB4  CB3  CB2  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
 DC5  plan-1  CA1  0.020
 DC5  plan-1  CA6  0.020
 DC5  plan-1  CA5  0.020
 DC5  plan-1  CA4  0.020
 DC5  plan-1  CA3  0.020
 DC5  plan-1  CA2  0.020
 DC5  plan-1  CB1  0.020
 DC5  plan-1  HA2  0.020
 DC5  plan-1  HA6  0.020
 DC5  plan-1  HA3  0.020
 DC5  plan-1  HA4  0.020
 DC5  plan-1  HA5  0.020
 DC5  plan-2  CA1  0.020
 DC5  plan-2  CB1  0.020
 DC5  plan-2  CB2  0.020
 DC5  plan-2  CB3  0.020
 DC5  plan-2  CB4  0.020
 DC5  plan-2  CB5  0.020
 DC5  plan-2  CB6  0.020
 DC5  plan-2  CL6  0.020
 DC5  plan-2  CL1  0.020
 DC5  plan-2  HB3  0.020
 DC5  plan-2  HB4  0.020
 DC5  plan-2  HB5  0.020

