# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 16:52:21 2020
#   Inital geometry file: a 133 line input string
#   Ligand name: 2-(4-chloranylphenoxy)-~{N}-[4-[2-(4-chloranylphenoxy)ethanoylamino]cyclohexyl]ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc(OCC(=O)N[C@H]2CC[C@@H](CC2)NC(=O)COc3ccc(Cl)cc3)cc1
#
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
 C7B  C7B  2-(4-chloranylphenoxy)-~{N}-[4-[2-(4-chloranylphenoxy)ethanoylamino]cyclohexyl]ethanamide  ligand  54  30  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_C7B
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
 C7B  C12  C   CH2   0  -0.455   -0.7428  -2.1946  -0.1554
 C7B  C10  C   CH1   0  -0.048   -1.4392  -0.9339   0.3453
 C7B  C21  C   CR16  0  -0.380    7.8834  -0.3779   0.7009
 C7B  C25  C   CR16  0  -0.197    9.2344  -0.2757   1.0114
 C7B  C29  C   CR6   0  -0.065   10.0701   0.4859   0.2167
 C7B  CL1  CL  CL    0  -0.138   11.7564   0.6094   0.6072
 C7B  C27  C   CR16  0  -0.197    9.5712   1.1539  -0.8941
 C7B  C23  C   CR16  0  -0.349    8.2284   1.0535  -1.2040
 C7B  C19  C   CR6   0   0.395    7.3727   0.2879  -0.4098
 C7B  O05  O   O2    0  -0.461    6.0815   0.2548  -0.7931
 C7B  C17  C   CH2   0  -0.310    5.1825  -0.5122  -0.0392
 C7B  C15  C   C     0   0.513    3.8083  -0.3870  -0.6818
 C7B  O03  O   O     0  -0.480    3.6381   0.1637  -1.7548
 C7B  N07  N   NH1   0  -0.647    2.8349  -0.9613   0.0392
 C7B  C09  C   CH1   0  -0.047    1.4324  -0.9377  -0.3297
 C7B  C14  C   CH2   0  -0.456    0.7397  -2.1891   0.1988
 C7B  C13  C   CH2   0  -0.438    0.7362   0.3239   0.1780
 C7B  C11  C   CH2   0  -0.437   -0.7443   0.3197  -0.1839
 C7B  N08  N   NH1   0  -0.647   -2.8401  -0.9661  -0.0286
 C7B  C16  C   C     0   0.513   -3.8204  -0.3958   0.6861
 C7B  O04  O   O     0  -0.480   -3.6583   0.1644   1.7555
 C7B  C18  C   CH2   0  -0.310   -5.1926  -0.5437   0.0443
 C7B  O06  O   O2    0  -0.461   -6.0883   0.2684   0.7542
 C7B  C20  C   CR6   0   0.395   -7.3767   0.2973   0.3614
 C7B  C22  C   CR16  0  -0.380   -7.8909  -0.4254  -0.7114
 C7B  C26  C   CR16  0  -0.197   -9.2384  -0.3230  -1.0362
 C7B  C30  C   CR6   0  -0.065  -10.0670   0.4964  -0.2933
 C7B  CL2  CL  CL    0  -0.138  -11.7490   0.6210  -0.7020
 C7B  C28  C   CR16  0  -0.197   -9.5647   1.2221   0.7790
 C7B  C24  C   CR16  0  -0.348   -8.2254   1.1211   1.1032
 C7B  H1   H   HCH2  0   0.252   -1.2220  -3.0772   0.2731
 C7B  H2   H   HCH2  0   0.228   -0.8574  -2.2687  -1.2430
 C7B  H3   H   HCH1  0   0.244   -1.3881  -0.9245   1.4374
 C7B  H5   H   HCR6  0   0.283    9.6213  -0.7950   1.8776
 C7B  H6   H   HCR6  0   0.282   10.2234   1.7513  -1.5166
 C7B  H7   H   HCR6  0   0.276    7.8346   1.5708  -2.0695
 C7B  H8   H   HCH2  0   0.269    5.4740  -1.5699  -0.0195
 C7B  H9   H   HCH2  0   0.262    5.1325  -0.1686   1.0009
 C7B  H10  H   HNH1  0   0.401    3.0635  -1.3258   0.9523
 C7B  H11  H   HCH1  0   0.243    1.3769  -0.9498  -1.4216
 C7B  H12  H   HCH2  0   0.228    0.8548  -2.2382   1.2878
 C7B  H13  H   HCH2  0   0.252    1.2207  -3.0801  -0.2101
 C7B  H14  H   HCH2  0   0.222    0.8537   0.3851   1.2654
 C7B  H15  H   HCH2  0   0.246    1.2210   1.2074  -0.2424
 C7B  H16  H   HCH2  0   0.222   -0.8623   0.3630  -1.2720
 C7B  H17  H   HCH2  0   0.246   -1.2309   1.2090   0.2221
 C7B  H18  H   HNH1  0   0.401   -3.0636  -1.3383  -0.9398
 C7B  H19  H   HCH2  0   0.260   -5.1388  -0.2565  -1.0124
 C7B  H20  H   HCH2  0   0.269   -5.4906  -1.5993   0.0805
 C7B  H21  H   HCR6  0   0.292   -7.2674  -1.0736  -1.3111
 C7B  H22  H   HCR6  0   0.283   -9.6282  -0.8872  -1.8726
 C7B  H23  H   HCR6  0   0.282  -10.2119   1.8651   1.3599
 C7B  H24  H   HCR6  0   0.276   -7.8284   1.6837   1.9387
 C7B  H4   H   HCR6  0   0.292    7.2554  -0.9813   1.3415

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
 C7B  O04  C16  double    1.218  0.020  1.218
 C7B  O03  C15  double    1.218  0.020  1.218
 C7B  C16  C18  single    1.522  0.020  1.522
 C7B  C16  N08  single    1.341  0.020  1.341
 C7B  C15  C17  single    1.522  0.020  1.522
 C7B  C15  N07  single    1.341  0.020  1.341
 C7B  C10  N08  single    1.450  0.020  1.450
 C7B  C10  C12  single    1.525  0.020  1.525
 C7B  C10  C11  single    1.528  0.020  1.528
 C7B  C17  O05  single    1.402  0.020  1.402
 C7B  C18  O06  single    1.402  0.020  1.402
 C7B  C14  C12  single    1.524  0.020  1.524
 C7B  C14  C09  single    1.525  0.020  1.525
 C7B  C13  C11  single    1.524  0.020  1.524
 C7B  C13  C09  single    1.528  0.020  1.528
 C7B  O06  C20  single    1.347  0.020  1.347
 C7B  N07  C09  single    1.450  0.020  1.450
 C7B  O05  C19  single    1.347  0.020  1.347
 C7B  C20  C24  aromatic  1.396  0.020  1.396
 C7B  C20  C22  aromatic  1.392  0.020  1.392
 C7B  C23  C19  aromatic  1.396  0.020  1.396
 C7B  C23  C27  aromatic  1.382  0.020  1.382
 C7B  C19  C21  aromatic  1.392  0.020  1.392
 C7B  C24  C28  aromatic  1.382  0.020  1.382
 C7B  C22  C26  aromatic  1.390  0.020  1.390
 C7B  C27  C29  aromatic  1.389  0.020  1.389
 C7B  C28  C30  aromatic  1.389  0.020  1.389
 C7B  C21  C25  aromatic  1.390  0.020  1.390
 C7B  C26  C30  aromatic  1.382  0.020  1.382
 C7B  C30  CL2  single    1.735  0.020  1.735
 C7B  C29  C25  aromatic  1.382  0.020  1.382
 C7B  C29  CL1  single    1.735  0.020  1.735
 C7B  C12  H1   single    0.970  0.020  1.090
 C7B  C12  H2   single    0.970  0.020  1.090
 C7B  C10  H3   single    0.970  0.020  1.090
 C7B  C21  H4   single    0.930  0.020  1.080
 C7B  C25  H5   single    0.930  0.020  1.080
 C7B  C27  H6   single    0.930  0.020  1.080
 C7B  C23  H7   single    0.930  0.020  1.080
 C7B  C17  H8   single    0.970  0.020  1.090
 C7B  C17  H9   single    0.970  0.020  1.090
 C7B  N07  H10  single    0.860  0.020  1.020
 C7B  C09  H11  single    0.970  0.020  1.090
 C7B  C14  H12  single    0.970  0.020  1.090
 C7B  C14  H13  single    0.970  0.020  1.090
 C7B  C13  H14  single    0.970  0.020  1.090
 C7B  C13  H15  single    0.970  0.020  1.090
 C7B  C11  H16  single    0.970  0.020  1.090
 C7B  C11  H17  single    0.970  0.020  1.090
 C7B  N08  H18  single    0.860  0.020  1.020
 C7B  C18  H19  single    0.970  0.020  1.090
 C7B  C18  H20  single    0.970  0.020  1.090
 C7B  C22  H21  single    0.930  0.020  1.080
 C7B  C26  H22  single    0.930  0.020  1.080
 C7B  C28  H23  single    0.930  0.020  1.080
 C7B  C24  H24  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
 C7B  H2   C12  H1   106.80  3.000
 C7B  H2   C12  C14  109.42  3.000
 C7B  H1   C12  C14  109.79  3.000
 C7B  H2   C12  C10  109.51  3.000
 C7B  H1   C12  C10  109.81  3.000
 C7B  C14  C12  C10  111.40  3.000
 C7B  H3   C10  N08  107.63  3.000
 C7B  H3   C10  C11  108.52  3.000
 C7B  N08  C10  C11  111.61  3.000
 C7B  H3   C10  C12  108.29  3.000
 C7B  C11  C10  C12  110.91  3.000
 C7B  N08  C10  C12  109.76  3.000
 C7B  H4   C21  C19  121.78  3.000
 C7B  H4   C21  C25  118.24  3.000
 C7B  C19  C21  C25  119.98  3.000
 C7B  H5   C25  C29  120.59  3.000
 C7B  H5   C25  C21  119.43  3.000
 C7B  C29  C25  C21  119.98  3.000
 C7B  C27  C29  CL1  119.66  3.000
 C7B  CL1  C29  C25  119.83  3.000
 C7B  C27  C29  C25  120.52  3.000
 C7B  H6   C27  C23  119.81  3.000
 C7B  H6   C27  C29  120.63  3.000
 C7B  C23  C27  C29  119.57  3.000
 C7B  H7   C23  C19  119.60  3.000
 C7B  H7   C23  C27  119.88  3.000
 C7B  C19  C23  C27  120.53  3.000
 C7B  O05  C19  C23  116.04  3.000
 C7B  C23  C19  C21  119.42  3.000
 C7B  O05  C19  C21  124.54  3.000
 C7B  C17  O05  C19  118.36  3.000
 C7B  H9   C17  H8   107.29  3.000
 C7B  H9   C17  C15  109.48  3.000
 C7B  H8   C17  C15  109.07  3.000
 C7B  H9   C17  O05  111.59  3.000
 C7B  H8   C17  O05  111.51  3.000
 C7B  C15  C17  O05  107.87  3.000
 C7B  N07  C15  O03  124.47  3.000
 C7B  N07  C15  C17  113.16  3.000
 C7B  O03  C15  C17  122.37  3.000
 C7B  H10  N07  C09  117.07  3.000
 C7B  H10  N07  C15  118.47  3.000
 C7B  C09  N07  C15  123.94  3.000
 C7B  H11  C09  C13  108.54  3.000
 C7B  H11  C09  C14  108.30  3.000
 C7B  C13  C09  C14  110.83  3.000
 C7B  H11  C09  N07  107.63  3.000
 C7B  C13  C09  N07  111.68  3.000
 C7B  C14  C09  N07  109.74  3.000
 C7B  H13  C14  H12  106.81  3.000
 C7B  H13  C14  C09  109.86  3.000
 C7B  H12  C14  C09  109.47  3.000
 C7B  H13  C14  C12  109.79  3.000
 C7B  H12  C14  C12  109.44  3.000
 C7B  C09  C14  C12  111.36  3.000
 C7B  H15  C13  H14  106.82  3.000
 C7B  H15  C13  C11  110.00  3.000
 C7B  H14  C13  C11  109.88  3.000
 C7B  H15  C13  C09  109.75  3.000
 C7B  H14  C13  C09  109.10  3.000
 C7B  C11  C13  C09  111.19  3.000
 C7B  H17  C11  H16  106.80  3.000
 C7B  H17  C11  C13  110.02  3.000
 C7B  H16  C11  C13  109.90  3.000
 C7B  H17  C11  C10  109.68  3.000
 C7B  H16  C11  C10  109.12  3.000
 C7B  C13  C11  C10  111.21  3.000
 C7B  H18  N08  C16  118.44  3.000
 C7B  H18  N08  C10  117.05  3.000
 C7B  C16  N08  C10  124.02  3.000
 C7B  C18  C16  O04  122.33  3.000
 C7B  C18  C16  N08  113.15  3.000
 C7B  O04  C16  N08  124.50  3.000
 C7B  H20  C18  H19  107.28  3.000
 C7B  H20  C18  O06  111.53  3.000
 C7B  H19  C18  O06  111.57  3.000
 C7B  H20  C18  C16  108.92  3.000
 C7B  H19  C18  C16  109.67  3.000
 C7B  O06  C18  C16  107.83  3.000
 C7B  C20  O06  C18  118.40  3.000
 C7B  C24  C20  C22  119.43  3.000
 C7B  C22  C20  O06  124.53  3.000
 C7B  C24  C20  O06  116.04  3.000
 C7B  H21  C22  C26  118.27  3.000
 C7B  H21  C22  C20  121.72  3.000
 C7B  C26  C22  C20  120.00  3.000
 C7B  H22  C26  C30  120.59  3.000
 C7B  H22  C26  C22  119.46  3.000
 C7B  C30  C26  C22  119.96  3.000
 C7B  C28  C30  CL2  119.66  3.000
 C7B  CL2  C30  C26  119.81  3.000
 C7B  C28  C30  C26  120.53  3.000
 C7B  H23  C28  C24  119.83  3.000
 C7B  H23  C28  C30  120.59  3.000
 C7B  C24  C28  C30  119.57  3.000
 C7B  H24  C24  C28  119.90  3.000
 C7B  H24  C24  C20  119.59  3.000
 C7B  C28  C24  C20  120.51  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
 C7B  CONST_01  C27  C23  C19  C21     0.00   0.0  0
 C7B  CONST_02  C27  C29  C25  C21     0.00   0.0  0
 C7B  CONST_03  C23  C19  C21  C25     0.00   0.0  0
 C7B  CONST_04  C23  C27  C29  C25     0.00   0.0  0
 C7B  CONST_05  C19  C23  C27  C29     0.00   0.0  0
 C7B  CONST_06  C19  C21  C25  C29     0.00   0.0  0
 C7B  CONST_07  C30  C28  C24  C20     0.00   0.0  0
 C7B  CONST_08  C30  C26  C22  C20     0.00   0.0  0
 C7B  CONST_09  C28  C24  C20  C22     0.00   0.0  0
 C7B  CONST_10  C28  C30  C26  C22     0.00   0.0  0
 C7B  CONST_11  C24  C20  C22  C26     0.00   0.0  0
 C7B  CONST_12  C24  C28  C30  C26     0.00   0.0  0
 C7B  CONST_13  CL1  C29  C25  C21   180.00   0.0  0
 C7B  CONST_14  O05  C19  C21  C25   180.00   0.0  0
 C7B  CONST_15  C23  C27  C29  CL1   180.00   0.0  0
 C7B  CONST_16  O05  C19  C23  C27   180.00   0.0  0
 C7B  CONST_17  C28  C24  C20  O06   180.00   0.0  0
 C7B  CONST_18  C26  C22  C20  O06   180.00   0.0  0
 C7B  CONST_19  CL2  C30  C26  C22   180.00   0.0  0
 C7B  CONST_20  C24  C28  C30  CL2   180.00   0.0  0
 C7B  CONST_21  H7   C23  C19  C21   180.00   0.0  0
 C7B  CONST_22  H6   C27  C29  C25   180.00   0.0  0
 C7B  CONST_23  H4   C21  C25  C29   180.00   0.0  0
 C7B  CONST_24  H5   C25  C29  C27   180.00   0.0  0
 C7B  CONST_25  H23  C28  C24  C20   180.00   0.0  0
 C7B  CONST_26  H22  C26  C22  C20   180.00   0.0  0
 C7B  CONST_27  H24  C24  C20  C22   180.00   0.0  0
 C7B  CONST_28  H21  C22  C26  C30   180.00   0.0  0
 C7B  CONST_29  O04  C16  N08  C10     0.00   0.0  0
 C7B  CONST_30  C18  C16  N08  C10   180.00   0.0  0
 C7B  CONST_31  C09  N07  C15  C17   180.00   0.0  0
 C7B  CONST_32  C09  N07  C15  O03     0.00   0.0  0
 C7B  CONST_33  H10  N07  C15  C17     0.00   0.0  0
 C7B  CONST_34  H18  N08  C16  O04   180.00   0.0  0
 C7B  Var_01    C09  C14  C12  C10   -55.58  30.0  1
 C7B  Var_02    C09  C13  C11  C10    56.01  30.0  1
 C7B  Var_03    C24  C20  O06  C18   179.95  30.0  2
 C7B  Var_04    C15  C17  O05  C19  -179.67  30.0  2
 C7B  Var_05    H19  C18  O06  C20    59.55  30.0  1
 C7B  Var_06    O03  C15  C17  O05     8.12  30.0  1
 C7B  Var_07    O06  C18  C16  N08  -170.45  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
 C7B  chir_01  C10  N08  C12  C11  negativ
 C7B  chir_02  C09  N07  C14  C13  negativ

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
 C7B  plan-1  C21  0.020
 C7B  plan-1  C25  0.020
 C7B  plan-1  C29  0.020
 C7B  plan-1  CL1  0.020
 C7B  plan-1  C27  0.020
 C7B  plan-1  C23  0.020
 C7B  plan-1  C19  0.020
 C7B  plan-1  O05  0.020
 C7B  plan-1  H5   0.020
 C7B  plan-1  H6   0.020
 C7B  plan-1  H7   0.020
 C7B  plan-1  H4   0.020
 C7B  plan-2  O06  0.020
 C7B  plan-2  C20  0.020
 C7B  plan-2  C22  0.020
 C7B  plan-2  C26  0.020
 C7B  plan-2  C30  0.020
 C7B  plan-2  CL2  0.020
 C7B  plan-2  C28  0.020
 C7B  plan-2  C24  0.020
 C7B  plan-2  H21  0.020
 C7B  plan-2  H22  0.020
 C7B  plan-2  H23  0.020
 C7B  plan-2  H24  0.020
 C7B  plan-3  C10  0.020
 C7B  plan-3  N08  0.020
 C7B  plan-3  C16  0.020
 C7B  plan-3  O04  0.020
 C7B  plan-3  C18  0.020
 C7B  plan-3  H18  0.020
 C7B  plan-4  C17  0.020
 C7B  plan-4  C15  0.020
 C7B  plan-4  O03  0.020
 C7B  plan-4  N07  0.020
 C7B  plan-4  C09  0.020
 C7B  plan-4  H10  0.020

