# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 23:47:34 2020
#   Inital geometry file: a 133 line input string
#   Ligand name: tert-butyl 2-[[4-[ethanoyl(methyl)amino]phenoxy]methyl]-5-(trifluoromethyl)benzoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C(C)=O)c1ccc(OCc2ccc(cc2C(=O)OC(C)(C)C)C(F)(F)F)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
 4KM  4KM  'tert-butyl 2-[[4-[ethanoyl(methyl)amino]phenoxy]methyl]-5-(trifluoromethyl)benzoate'  ligand  54  30  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4KM
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
 4KM  C2   C  CR16  0  -0.260  -2.5727   2.3671  -0.0766
 4KM  C3   C  CR16  0  -0.297  -1.2869   1.8516  -0.0665
 4KM  C18  C  CR16  0  -0.260   4.5326  -0.5447  -0.2520
 4KM  C20  C  CR16  0  -0.254   4.7748   1.8283  -0.0749
 4KM  C17  C  CR16  0  -0.382   3.1498  -0.4208  -0.1743
 4KM  C21  C  CR16  0  -0.357   3.4034   1.9658   0.0143
 4KM  C6   C  CR16  0  -0.295  -3.4426   0.1394  -0.0666
 4KM  C5   C  CR6   0  -0.063  -2.1546  -0.3871  -0.0597
 4KM  C1   C  CR6   0  -0.177  -3.6581   1.5081  -0.0805
 4KM  C4   C  CR6   0   0.051  -1.0456   0.4816  -0.0623
 4KM  C19  C  CR6   0   0.297   5.3536   0.5698  -0.2100
 4KM  C16  C  CR6   0   0.411   2.5782   0.8407  -0.0390
 4KM  C7   C  C     0   0.599  -1.9825  -1.8717  -0.0662
 4KM  C24  C  C     0   0.497   7.5480   0.6512   0.7478
 4KM  C26  C  CH3   0  -0.799   9.0251   0.4203   0.5557
 4KM  C23  C  CH3   0  -0.541   7.2841  -0.0864  -1.5945
 4KM  C14  C  CH2   0  -0.204   0.3741  -0.0245  -0.0685
 4KM  C27  C  CT    0   1.058  -5.0654   2.0146  -0.0835
 4KM  C10  C  CT    0   0.181  -3.2616  -3.9526   0.1286
 4KM  O8   O  O     0  -0.444  -0.9151  -2.4133  -0.2296
 4KM  O25  O  O     0  -0.490   7.0827   1.0170   1.8165
 4KM  O15  O  O2    0  -0.486   1.2519   1.0729   0.0422
 4KM  O9   O  O2    0  -0.479  -3.1244  -2.4978   0.1249
 4KM  F28  F  F     0  -0.314  -5.7044   1.7065   1.0546
 4KM  F29  F  F     0  -0.301  -5.1333   3.3407  -0.2231
 4KM  F30  F  F     0  -0.312  -5.7830   1.4762  -1.0794
 4KM  H1   H  HCR6  0   0.280  -2.7021   3.4405  -0.0836
 4KM  H2   H  HCR6  0   0.275  -0.4623   2.5473  -0.0655
 4KM  H3   H  HCR6  0   0.267   4.9655  -1.5325  -0.3519
 4KM  H4   H  HCR6  0   0.263   5.4025   2.7096  -0.0525
 4KM  H5   H  HCR6  0   0.284   2.5473  -1.3177  -0.2125
 4KM  H6   H  HCR6  0   0.267   2.9602   2.9486   0.1168
 4KM  H7   H  HCR6  0   0.284  -4.2865  -0.5361  -0.0694
 4KM  H8   H  HCH3  0   0.268   9.4361   1.0828  -0.2071
 4KM  H9   H  HCH3  0   0.269   9.5462   0.6064   1.4911
 4KM  H10  H  HCH3  0   0.265   9.2301  -0.6025   0.2367
 4KM  H11  H  HCH3  0   0.240  -5.0911  -3.7018   1.2712
 4KM  H12  H  HCH3  0   0.240  -5.3325  -3.7149  -0.4835
 4KM  H13  H  HCH3  0   0.234  -4.9851  -5.2157   0.3734
 4KM  H14  H  HCH3  0   0.248  -1.4122  -4.4657   1.1785
 4KM  H15  H  HCH3  0   0.239  -2.7833  -4.0962   2.2379
 4KM  H16  H  HCH3  0   0.240  -2.7260  -5.6204   1.3598
 4KM  H17  H  HCH3  0   0.241  -3.1246  -5.5908  -1.2424
 4KM  H18  H  HCH3  0   0.240  -3.3442  -4.0357  -2.0367
 4KM  H19  H  HCH3  0   0.249  -1.7641  -4.4857  -1.3744
 4KM  H20  H  HCH3  0   0.247   7.5780  -1.1352  -1.5237
 4KM  H21  H  HCH3  0   0.265   6.5144   0.0004  -2.3559
 4KM  H22  H  HCH3  0   0.259   8.1429   0.4924  -1.9310
 4KM  H23  H  HCH2  0   0.253   0.5346  -0.7224   0.7583
 4KM  H24  H  HCH2  0   0.255   0.5648  -0.5709  -0.9974
 4KM  N22  N  NT    0  -0.547   6.7608   0.4290  -0.3375
 4KM  C11  C  CH3   0  -0.656  -4.7573  -4.1508   0.3348
 4KM  C12  C  CH3   0  -0.672  -2.4898  -4.5577   1.2938
 4KM  C13  C  CH3   0  -0.676  -2.8378  -4.5390  -1.2117

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
 4KM  C12  C10  single    1.523  0.020  1.523
 4KM  C13  C10  single    1.523  0.020  1.523
 4KM  C10  O9   single    1.461  0.020  1.461
 4KM  C10  C11  single    1.523  0.020  1.523
 4KM  O9   C7   single    1.316  0.020  1.316
 4KM  C20  C21  aromatic  1.381  0.020  1.381
 4KM  C20  C19  aromatic  1.392  0.020  1.392
 4KM  C21  C16  aromatic  1.396  0.020  1.396
 4KM  C26  C24  single    1.507  0.020  1.507
 4KM  O25  C24  double    1.222  0.020  1.222
 4KM  C24  N22  single    1.359  0.020  1.359
 4KM  C14  C4   single    1.507  0.020  1.507
 4KM  C14  O15  single    1.410  0.020  1.410
 4KM  C7   C5   single    1.495  0.020  1.495
 4KM  C7   O8   double    1.208  0.020  1.208
 4KM  N22  C19  single    1.420  0.020  1.420
 4KM  N22  C23  single    1.456  0.020  1.456
 4KM  C4   C5   aromatic  1.409  0.020  1.409
 4KM  C4   C3   aromatic  1.391  0.020  1.391
 4KM  C5   C6   aromatic  1.391  0.020  1.391
 4KM  C19  C18  aromatic  1.385  0.020  1.385
 4KM  C3   C2   aromatic  1.385  0.020  1.385
 4KM  C6   C1   aromatic  1.386  0.020  1.386
 4KM  F28  C27  single    1.341  0.020  1.341
 4KM  C16  O15  single    1.349  0.020  1.349
 4KM  C16  C17  aromatic  1.392  0.020  1.392
 4KM  C2   C1   aromatic  1.384  0.020  1.384
 4KM  C1   C27  single    1.496  0.020  1.496
 4KM  F30  C27  single    1.340  0.020  1.340
 4KM  C27  F29  single    1.335  0.020  1.335
 4KM  C18  C17  aromatic  1.390  0.020  1.390
 4KM  C2   H1   single    0.930  0.020  1.080
 4KM  C3   H2   single    0.930  0.020  1.080
 4KM  C18  H3   single    0.930  0.020  1.080
 4KM  C20  H4   single    0.930  0.020  1.080
 4KM  C17  H5   single    0.930  0.020  1.080
 4KM  C21  H6   single    0.930  0.020  1.080
 4KM  C6   H7   single    0.930  0.020  1.080
 4KM  C26  H8   single    0.970  0.020  1.090
 4KM  C26  H9   single    0.970  0.020  1.090
 4KM  C26  H10  single    0.970  0.020  1.090
 4KM  C11  H11  single    0.970  0.020  1.090
 4KM  C11  H12  single    0.970  0.020  1.090
 4KM  C11  H13  single    0.970  0.020  1.090
 4KM  C12  H14  single    0.970  0.020  1.090
 4KM  C12  H15  single    0.970  0.020  1.090
 4KM  C12  H16  single    0.970  0.020  1.090
 4KM  C13  H17  single    0.970  0.020  1.090
 4KM  C13  H18  single    0.970  0.020  1.090
 4KM  C13  H19  single    0.970  0.020  1.090
 4KM  C23  H20  single    0.970  0.020  1.090
 4KM  C23  H21  single    0.970  0.020  1.090
 4KM  C23  H22  single    0.970  0.020  1.090
 4KM  C14  H23  single    0.970  0.020  1.090
 4KM  C14  H24  single    0.970  0.020  1.090

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
 4KM  H1   C2   C1   121.48  3.000
 4KM  H1   C2   C3   118.72  3.000
 4KM  C1   C2   C3   119.79  3.000
 4KM  H2   C3   C4   120.17  3.000
 4KM  H2   C3   C2   118.00  3.000
 4KM  C4   C3   C2   121.84  3.000
 4KM  H3   C18  C19  119.98  3.000
 4KM  H3   C18  C17  118.94  3.000
 4KM  C19  C18  C17  121.07  3.000
 4KM  H4   C20  C19  119.81  3.000
 4KM  H4   C20  C21  119.57  3.000
 4KM  C19  C20  C21  120.62  3.000
 4KM  H5   C17  C16  121.78  3.000
 4KM  H5   C17  C18  118.57  3.000
 4KM  C16  C17  C18  119.65  3.000
 4KM  H6   C21  C16  119.54  3.000
 4KM  H6   C21  C20  120.18  3.000
 4KM  C16  C21  C20  120.27  3.000
 4KM  H7   C6   C1   119.72  3.000
 4KM  H7   C6   C5   119.09  3.000
 4KM  C1   C6   C5   121.18  3.000
 4KM  C7   C5   C4   121.46  3.000
 4KM  C4   C5   C6   119.69  3.000
 4KM  C7   C5   C6   118.85  3.000
 4KM  C27  C1   C6   118.74  3.000
 4KM  C27  C1   C2   121.85  3.000
 4KM  C6   C1   C2   119.41  3.000
 4KM  C14  C4   C5   122.31  3.000
 4KM  C5   C4   C3   118.08  3.000
 4KM  C14  C4   C3   119.61  3.000
 4KM  N22  C19  C20  120.70  3.000
 4KM  N22  C19  C18  120.33  3.000
 4KM  C20  C19  C18  118.95  3.000
 4KM  O15  C16  C21  116.11  3.000
 4KM  O15  C16  C17  124.46  3.000
 4KM  C21  C16  C17  119.44  3.000
 4KM  O9   C7   O8   124.96  3.000
 4KM  O8   C7   C5   123.21  3.000
 4KM  O9   C7   C5   111.83  3.000
 4KM  O25  C24  N22  121.80  3.000
 4KM  N22  C24  C26  116.16  3.000
 4KM  O25  C24  C26  122.04  3.000
 4KM  H10  C26  H9   108.79  3.000
 4KM  H10  C26  H8   107.11  3.000
 4KM  H9   C26  H8   108.50  3.000
 4KM  H10  C26  C24  111.41  3.000
 4KM  H9   C26  C24  109.51  3.000
 4KM  H8   C26  C24  111.42  3.000
 4KM  H22  C23  H21  107.44  3.000
 4KM  H22  C23  H20  108.57  3.000
 4KM  H21  C23  H20  108.24  3.000
 4KM  H22  C23  N22  111.23  3.000
 4KM  H21  C23  N22  108.80  3.000
 4KM  H20  C23  N22  112.40  3.000
 4KM  H24  C14  H23  107.31  3.000
 4KM  H24  C14  O15  110.29  3.000
 4KM  H23  C14  O15  110.24  3.000
 4KM  H24  C14  C4   109.59  3.000
 4KM  H23  C14  C4   110.44  3.000
 4KM  O15  C14  C4   108.95  3.000
 4KM  F30  C27  F29  107.10  3.000
 4KM  F29  C27  F28  107.02  3.000
 4KM  F30  C27  F28  106.45  3.000
 4KM  F29  C27  C1   112.60  3.000
 4KM  F30  C27  C1   111.67  3.000
 4KM  F28  C27  C1   111.65  3.000
 4KM  O9   C10  C13  110.79  3.000
 4KM  O9   C10  C12  110.48  3.000
 4KM  C13  C10  C12  112.29  3.000
 4KM  O9   C10  C11  102.84  3.000
 4KM  C13  C10  C11  110.02  3.000
 4KM  C12  C10  C11  110.02  3.000
 4KM  C14  O15  C16  118.26  3.000
 4KM  C10  O9   C7   123.74  3.000
 4KM  C23  N22  C24  122.63  3.000
 4KM  C23  N22  C19  117.96  3.000
 4KM  C24  N22  C19  119.08  3.000
 4KM  H13  C11  H12  107.87  3.000
 4KM  H13  C11  H11  107.93  3.000
 4KM  H12  C11  H11  108.54  3.000
 4KM  H13  C11  C10  109.72  3.000
 4KM  H12  C11  C10  111.36  3.000
 4KM  H11  C11  C10  111.30  3.000
 4KM  H16  C12  H15  107.56  3.000
 4KM  H16  C12  H14  107.66  3.000
 4KM  H15  C12  H14  108.82  3.000
 4KM  H16  C12  C10  108.88  3.000
 4KM  H15  C12  C10  110.95  3.000
 4KM  H14  C12  C10  112.79  3.000
 4KM  H19  C13  H18  108.82  3.000
 4KM  H19  C13  H17  107.62  3.000
 4KM  H18  C13  H17  107.55  3.000
 4KM  H19  C13  C10  112.81  3.000
 4KM  H18  C13  C10  111.02  3.000
 4KM  H17  C13  C10  108.84  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
 4KM  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 4KM  CONST_02  C5   C6   C1   C2      0.00   0.0  0
 4KM  CONST_03  C6   C5   C4   C3      0.00   0.0  0
 4KM  CONST_04  C6   C1   C2   C3      0.00   0.0  0
 4KM  CONST_05  C21  C20  C19  C18     0.00   0.0  0
 4KM  CONST_06  C21  C16  C17  C18     0.00   0.0  0
 4KM  CONST_07  C17  C16  C21  C20     0.00   0.0  0
 4KM  CONST_08  C17  C18  C19  C20     0.00   0.0  0
 4KM  CONST_09  C4   C5   C6   C1      0.00   0.0  0
 4KM  CONST_10  C4   C3   C2   C1      0.00   0.0  0
 4KM  CONST_11  C16  C21  C20  C19     0.00   0.0  0
 4KM  CONST_12  C16  C17  C18  C19     0.00   0.0  0
 4KM  CONST_13  C14  C4   C3   C2    180.00   0.0  0
 4KM  CONST_14  C7   C5   C4   C3    180.00   0.0  0
 4KM  CONST_15  C27  C1   C2   C3    180.00   0.0  0
 4KM  CONST_16  O15  C16  C17  C18   180.00   0.0  0
 4KM  CONST_17  O15  C16  C21  C20   180.00   0.0  0
 4KM  CONST_18  N22  C19  C18  C17   180.00   0.0  0
 4KM  CONST_19  N22  C19  C20  C21   180.00   0.0  0
 4KM  CONST_20  C14  C4   C5   C6    180.00   0.0  0
 4KM  CONST_21  C27  C1   C6   C5    180.00   0.0  0
 4KM  CONST_22  C7   C5   C6   C1    180.00   0.0  0
 4KM  CONST_23  H7   C6   C1   C2    180.00   0.0  0
 4KM  CONST_24  H4   C20  C19  C18   180.00   0.0  0
 4KM  CONST_25  H3   C18  C19  C20   180.00   0.0  0
 4KM  CONST_26  H6   C21  C16  C17   180.00   0.0  0
 4KM  CONST_27  H5   C17  C16  C21   180.00   0.0  0
 4KM  CONST_28  H1   C2   C1   C6    180.00   0.0  0
 4KM  CONST_29  H2   C3   C4   C5    180.00   0.0  0
 4KM  CONST_34  C26  C24  N22  C19   180.00   0.0  0
 4KM  CONST_35  O25  C24  N22  C19     0.00   0.0  0
 4KM  CONST_36  C23  N22  C24  C26     0.00   0.0  0
 4KM  CONST_37  O25  C24  N22  C23   180.00   0.0  0
 4KM  Var_01    F28  C27  C1   C2   -113.85  30.0  2
 4KM  Var_02    O15  C14  C4   C3      5.18  30.0  1
 4KM  Var_03    O9   C7   C5   C6     -9.57  30.0  2
 4KM  Var_04    H20  C23  N22  C19  -102.56  30.0  3
 4KM  Var_05    C12  C10  O9   C7     64.62  30.0  3
 4KM  Var_06    H14  C12  C10  C11   178.39  30.0  3
 4KM  Var_07    H17  C13  C10  C11   -56.52  30.0  3
 4KM  Var_08    H11  C11  C10  C12    58.10  30.0  3
 4KM  Var_09    H8   C26  C24  N22    61.24  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
 4KM  plan-1  C18  0.020
 4KM  plan-1  C20  0.020
 4KM  plan-1  C17  0.020
 4KM  plan-1  C21  0.020
 4KM  plan-1  C19  0.020
 4KM  plan-1  C16  0.020
 4KM  plan-1  O15  0.020
 4KM  plan-1  H3   0.020
 4KM  plan-1  H4   0.020
 4KM  plan-1  H5   0.020
 4KM  plan-1  H6   0.020
 4KM  plan-1  N22  0.020
 4KM  plan-2  C2   0.020
 4KM  plan-2  C3   0.020
 4KM  plan-2  C6   0.020
 4KM  plan-2  C5   0.020
 4KM  plan-2  C1   0.020
 4KM  plan-2  C4   0.020
 4KM  plan-2  C7   0.020
 4KM  plan-2  C14  0.020
 4KM  plan-2  C27  0.020
 4KM  plan-2  H1   0.020
 4KM  plan-2  H2   0.020
 4KM  plan-2  H7   0.020
 4KM  plan-3  C19  0.020
 4KM  plan-3  C24  0.020
 4KM  plan-3  C26  0.020
 4KM  plan-3  C23  0.020
 4KM  plan-3  O25  0.020
 4KM  plan-3  N22  0.020
 4KM  plan-4  C5   0.020
 4KM  plan-4  C7   0.020
 4KM  plan-4  O8   0.020
 4KM  plan-4  O9   0.020

