# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 07:01:08 2020
#   Inital geometry file: a 79 line input string
#   Ligand name: 4,4'-(2,2,2-trichloroethane-1,1-diyl)diphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(cc1)C(c2ccc(O)cc2)C(Cl)(Cl)Cl
#
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
 27N  27N  4,4'-(2,2,2-trichloroethane-1,1-diyl)diphenol  ligand  30  19  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_27N
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
 27N  CAJ  C   CR16  0  -0.286  -1.5185   0.8717  -0.9562
 27N  CAF  C   CR16  0  -0.367  -2.6953   1.5160  -1.3042
 27N  CAN  C   CR6   0   0.347  -3.6835   1.7381  -0.3488
 27N  OAA  O   OH1   0  -0.629  -4.8450   2.3565  -0.6320
 27N  CAG  C   CR16  0  -0.325  -3.4693   1.3143   0.9599
 27N  CAK  C   CR16  0  -0.296  -2.2897   0.6694   1.2883
 27N  CAP  C   CR6   0   0.178  -1.2926   0.4292   0.3441
 27N  CAR  C   CH1   0  -0.441  -0.0326  -0.2832   0.7893
 27N  CAS  C   CT    0  -0.163  -0.0236  -1.7782   0.4063
 27N  CLD  CL  CL    0   0.003   1.4301  -2.5560   1.0626
 27N  CLE  CL  CL    0   0.000  -1.4401  -2.5842   1.1161
 27N  CLC  CL  CL    0  -0.004  -0.0675  -2.0653  -1.3410
 27N  CAQ  C   CR6   0   0.181   1.2625   0.4374   0.4762
 27N  CAL  C   CR16  0  -0.297   1.9922   0.9470   1.5468
 27N  CAH  C   CR16  0  -0.368   3.1785   1.6395   1.3644
 27N  CAO  C   CR6   0   0.344   3.6748   1.8350   0.0798
 27N  OAB  O   OH1   0  -0.629   4.8222   2.4939  -0.1684
 27N  CAI  C   CR16  0  -0.318   2.9614   1.3307  -1.0048
 27N  CAM  C   CR16  0  -0.300   1.7751   0.6450  -0.8045
 27N  H1   H   HCR6  0   0.251  -0.7782   0.7321  -1.7303
 27N  H2   H   HCR6  0   0.273  -2.8394   1.8461  -2.3267
 27N  H3   H   HOH1  0   0.474  -4.8730   2.6104  -1.5614
 27N  H4   H   HCR6  0   0.265  -4.2234   1.4906   1.7166
 27N  H5   H   HCR6  0   0.258  -2.1426   0.3505   2.3131
 27N  H6   H   HCH1  0   0.321  -0.0842  -0.3239   1.8812
 27N  H7   H   HCR6  0   0.261   1.6298   0.8029   2.5576
 27N  H8   H   HCR6  0   0.273   3.7151   2.0202   2.2258
 27N  H9   H   HOH1  0   0.474   5.2295   2.7825   0.6560
 27N  H10  H   HCR6  0   0.266   3.3380   1.4740  -2.0098
 27N  H11  H   HCR6  0   0.253   1.2690   0.2685  -1.6808

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
 27N  CLD  CAS  single    1.774  0.020  1.774
 27N  CLE  CAS  single    1.778  0.020  1.778
 27N  CAS  CLC  single    1.771  0.020  1.771
 27N  CAS  CAR  single    1.543  0.020  1.543
 27N  CAH  CAL  aromatic  1.386  0.020  1.386
 27N  CAH  CAO  aromatic  1.391  0.020  1.391
 27N  OAB  CAO  single    1.346  0.020  1.346
 27N  CAL  CAQ  aromatic  1.392  0.020  1.392
 27N  CAO  CAI  aromatic  1.393  0.020  1.393
 27N  CAQ  CAR  single    1.515  0.020  1.515
 27N  CAQ  CAM  aromatic  1.395  0.020  1.395
 27N  CAI  CAM  aromatic  1.385  0.020  1.385
 27N  CAR  CAP  single    1.514  0.020  1.514
 27N  CAP  CAJ  aromatic  1.392  0.020  1.392
 27N  CAP  CAK  aromatic  1.394  0.020  1.394
 27N  CAJ  CAF  aromatic  1.386  0.020  1.386
 27N  CAF  CAN  aromatic  1.392  0.020  1.392
 27N  CAK  CAG  aromatic  1.384  0.020  1.384
 27N  CAN  CAG  aromatic  1.392  0.020  1.392
 27N  CAN  OAA  single    1.346  0.020  1.346
 27N  CAJ  H1   single    0.930  0.020  1.080
 27N  CAF  H2   single    0.930  0.020  1.080
 27N  OAA  H3   single    0.850  0.020  0.980
 27N  CAG  H4   single    0.930  0.020  1.080
 27N  CAK  H5   single    0.930  0.020  1.080
 27N  CAR  H6   single    0.970  0.020  1.090
 27N  CAL  H7   single    0.930  0.020  1.080
 27N  CAH  H8   single    0.930  0.020  1.080
 27N  OAB  H9   single    0.850  0.020  0.980
 27N  CAI  H10  single    0.930  0.020  1.080
 27N  CAM  H11  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
 27N  H1   CAJ  CAP  121.14  3.000
 27N  H1   CAJ  CAF  117.52  3.000
 27N  CAP  CAJ  CAF  121.34  3.000
 27N  H2   CAF  CAN  120.29  3.000
 27N  H2   CAF  CAJ  119.42  3.000
 27N  CAN  CAF  CAJ  120.30  3.000
 27N  CAG  CAN  OAA  118.06  3.000
 27N  OAA  CAN  CAF  122.78  3.000
 27N  CAG  CAN  CAF  119.16  3.000
 27N  H3   OAA  CAN  110.43  3.000
 27N  H4   CAG  CAK  120.24  3.000
 27N  H4   CAG  CAN  120.02  3.000
 27N  CAK  CAG  CAN  119.74  3.000
 27N  H5   CAK  CAP  119.53  3.000
 27N  H5   CAK  CAG  118.51  3.000
 27N  CAP  CAK  CAG  121.95  3.000
 27N  CAR  CAP  CAK  118.49  3.000
 27N  CAK  CAP  CAJ  117.50  3.000
 27N  CAR  CAP  CAJ  124.00  3.000
 27N  H6   CAR  CAQ  105.33  3.000
 27N  H6   CAR  CAS  102.24  3.000
 27N  CAQ  CAR  CAS  113.86  3.000
 27N  H6   CAR  CAP  105.77  3.000
 27N  CAQ  CAR  CAP  115.27  3.000
 27N  CAS  CAR  CAP  112.81  3.000
 27N  CLC  CAS  CLE  107.50  3.000
 27N  CLC  CAS  CLD  108.31  3.000
 27N  CLE  CAS  CLD  107.84  3.000
 27N  CLC  CAS  CAR  113.68  3.000
 27N  CLE  CAS  CAR  109.60  3.000
 27N  CLD  CAS  CAR  109.73  3.000
 27N  CAM  CAQ  CAL  117.31  3.000
 27N  CAM  CAQ  CAR  125.08  3.000
 27N  CAL  CAQ  CAR  117.60  3.000
 27N  H7   CAL  CAH  118.40  3.000
 27N  H7   CAL  CAQ  119.57  3.000
 27N  CAH  CAL  CAQ  122.03  3.000
 27N  H8   CAH  CAO  120.52  3.000
 27N  H8   CAH  CAL  119.65  3.000
 27N  CAO  CAH  CAL  119.82  3.000
 27N  CAI  CAO  OAB  118.05  3.000
 27N  CAI  CAO  CAH  119.05  3.000
 27N  OAB  CAO  CAH  122.90  3.000
 27N  H9   OAB  CAO  110.43  3.000
 27N  H10  CAI  CAM  119.85  3.000
 27N  H10  CAI  CAO  119.78  3.000
 27N  CAM  CAI  CAO  120.36  3.000
 27N  H11  CAM  CAI  117.19  3.000
 27N  H11  CAM  CAQ  121.39  3.000
 27N  CAI  CAM  CAQ  121.42  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
 27N  CONST_01  CAG  CAK  CAP  CAJ     0.00   0.0  0
 27N  CONST_02  CAG  CAN  CAF  CAJ     0.00   0.0  0
 27N  CONST_03  CAK  CAP  CAJ  CAF     0.00   0.0  0
 27N  CONST_04  CAK  CAG  CAN  CAF     0.00   0.0  0
 27N  CONST_05  CAP  CAJ  CAF  CAN     0.00   0.0  0
 27N  CONST_06  CAP  CAK  CAG  CAN     0.00   0.0  0
 27N  CONST_07  CAO  CAH  CAL  CAQ     0.00   0.0  0
 27N  CONST_08  CAO  CAI  CAM  CAQ     0.00   0.0  0
 27N  CONST_09  CAI  CAO  CAH  CAL     0.00   0.0  0
 27N  CONST_10  CAI  CAM  CAQ  CAL     0.00   0.0  0
 27N  CONST_11  CAM  CAQ  CAL  CAH     0.00   0.0  0
 27N  CONST_12  CAM  CAI  CAO  CAH     0.00   0.0  0
 27N  CONST_13  OAA  CAN  CAF  CAJ   180.00   0.0  0
 27N  CONST_14  CAR  CAP  CAJ  CAF   180.00   0.0  0
 27N  CONST_15  CAK  CAG  CAN  OAA   180.00   0.0  0
 27N  CONST_16  CAR  CAP  CAK  CAG   180.00   0.0  0
 27N  CONST_17  CAH  CAL  CAQ  CAR   180.00   0.0  0
 27N  CONST_18  CAI  CAM  CAQ  CAR   180.00   0.0  0
 27N  CONST_19  OAB  CAO  CAH  CAL   180.00   0.0  0
 27N  CONST_20  CAM  CAI  CAO  OAB   180.00   0.0  0
 27N  CONST_21  H5   CAK  CAP  CAJ   180.00   0.0  0
 27N  CONST_22  H4   CAG  CAN  CAF   180.00   0.0  0
 27N  CONST_23  H1   CAJ  CAF  CAN   180.00   0.0  0
 27N  CONST_24  H2   CAF  CAN  CAG   180.00   0.0  0
 27N  CONST_25  H8   CAH  CAL  CAQ   180.00   0.0  0
 27N  CONST_26  H10  CAI  CAM  CAQ   180.00   0.0  0
 27N  CONST_27  H11  CAM  CAQ  CAL   180.00   0.0  0
 27N  CONST_28  H7   CAL  CAH  CAO   180.00   0.0  0
 27N  Var_01    CAQ  CAR  CAP  CAJ    53.66  30.0  2
 27N  Var_02    CAL  CAQ  CAR  CAP   111.38  30.0  2
 27N  Var_03    CLD  CAS  CAR  CAP  -176.07  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
 27N  plan-1  CAJ  0.020
 27N  plan-1  CAF  0.020
 27N  plan-1  CAN  0.020
 27N  plan-1  OAA  0.020
 27N  plan-1  CAG  0.020
 27N  plan-1  CAK  0.020
 27N  plan-1  CAP  0.020
 27N  plan-1  CAR  0.020
 27N  plan-1  H1   0.020
 27N  plan-1  H2   0.020
 27N  plan-1  H4   0.020
 27N  plan-1  H5   0.020
 27N  plan-2  CAR  0.020
 27N  plan-2  CAQ  0.020
 27N  plan-2  CAL  0.020
 27N  plan-2  CAH  0.020
 27N  plan-2  CAO  0.020
 27N  plan-2  OAB  0.020
 27N  plan-2  CAI  0.020
 27N  plan-2  CAM  0.020
 27N  plan-2  H7   0.020
 27N  plan-2  H8   0.020
 27N  plan-2  H10  0.020
 27N  plan-2  H11  0.020

