# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 19:41:32 2020
#   Inital geometry file: a 117 line input string
#   Ligand name: 2-bromo-4-tert-butyl-6-{[(3-phenylpropyl)amino]methyl}phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)c1cc(Br)c(O)c(CNCCCc2ccccc2)c1
#
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
 K78  K78  2-bromo-4-tert-butyl-6-{[(3-phenylpropyl)amino]methyl}phenol  ligand  49  23  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_K78
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
 K78  C1    C   CH3   0  -0.631  -4.8131   2.9859  -1.2413
 K78  C2    C   CT    0  -0.169  -4.4885   2.5993   0.2078
 K78  C3    C   CH3   0  -0.632  -4.0550   3.8492   0.9843
 K78  C4    C   CH3   0  -0.670  -5.7615   2.0476   0.8494
 K78  C5    C   CR6   0   0.191  -3.3537   1.5798   0.2097
 K78  C6    C   CR16  0  -0.367  -2.1117   1.9138  -0.3353
 K78  C7    C   CR6   0  -0.026  -1.0504   1.0275  -0.3843
 K78  C8    C   CR6   0   0.358  -1.1960  -0.2633   0.1536
 K78  C9    C   CR6   0  -0.204  -2.4278  -0.5939   0.7081
 K78  C10   C   CR16  0  -0.325  -3.4913   0.3001   0.7312
 K78  BR    BR  BR    0  -0.058  -2.6476  -2.3188   1.4457
 K78  O12   O   OH1   0  -0.635  -0.1989  -1.1513   0.1344
 K78  C13   C   CH2   0  -0.312   0.2381   1.4077  -1.0673
 K78  N14   N   NH1   0  -0.662   1.3959   0.8515  -0.3728
 K78  C15   C   CH2   0  -0.242   2.6329   0.9653  -1.1336
 K78  C16   C   CH2   0  -0.441   3.8044   0.3587  -0.3815
 K78  C17   C   CH2   0  -0.509   5.1070   0.4763  -1.1737
 K78  C18   C   CR6   0   0.137   6.2757  -0.1070  -0.4305
 K78  C19   C   CR16  0  -0.315   6.6530  -1.4353  -0.6141
 K78  C20   C   CR16  0  -0.240   7.7099  -1.9824   0.1022
 K78  C21   C   CR16  0  -0.274   8.4084  -1.2066   1.0181
 K78  C22   C   CR16  0  -0.240   8.0408   0.1190   1.2115
 K78  C23   C   CR16  0  -0.310   6.9838   0.6607   0.4928
 K78  H11C  H   HCH3  0   0.228  -3.9510   3.4169  -1.7519
 K78  H12C  H   HCH3  0   0.228  -5.1400   2.1159  -1.8142
 K78  H13C  H   HCH3  0   0.227  -5.6162   3.7253  -1.2695
 K78  H31C  H   HCH3  0   0.227  -4.8541   4.5935   0.9847
 K78  H32C  H   HCH3  0   0.229  -3.8219   3.6075   2.0227
 K78  H33C  H   HCH3  0   0.228  -3.1725   4.3186   0.5465
 K78  H41C  H   HCH3  0   0.231  -6.1406   1.1753   0.3136
 K78  H42C  H   HCH3  0   0.231  -5.6094   1.7655   1.8931
 K78  H43C  H   HCH3  0   0.240  -6.5429   2.8086   0.8273
 K78  H6    H   HCR6  0   0.246  -1.9572   2.9031  -0.7526
 K78  H10   H   HCR6  0   0.268  -4.4277  -0.0178   1.1680
 K78  H131  H   HCH2  0   0.261   0.2398   0.9954  -2.0812
 K78  H132  H   HCH2  0   0.248   0.2982   2.4965  -1.1765
 K78  H12   H   HOH1  0   0.471   0.6358  -0.6218  -0.0534
 K78  H14   H   HNH1  0   0.372   1.5069   1.3259   0.5178
 K78  H151  H   HCH2  0   0.234   2.4918   0.4409  -2.0829
 K78  H152  H   HCH2  0   0.213   2.8540   2.0122  -1.3827
 K78  H161  H   HCH2  0   0.231   3.9238   0.8597   0.5846
 K78  H162  H   HCH2  0   0.234   3.5959  -0.6930  -0.1668
 K78  H171  H   HCH2  0   0.242   4.9901  -0.0278  -2.1369
 K78  H172  H   HCH2  0   0.241   5.3020   1.5293  -1.3947
 K78  H19   H   HCR6  0   0.245   6.1174  -2.0494  -1.3292
 K78  H23   H   HCR6  0   0.245   6.7071   1.6975   0.6482
 K78  H20   H   HCR6  0   0.253   7.9898  -3.0159  -0.0579
 K78  H21   H   HCR6  0   0.253   9.2347  -1.6309   1.5739
 K78  H22   H   HCR6  0   0.252   8.5791   0.7343   1.9212

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
 K78  C1   C2    single    1.535  0.020  1.535
 K78  C2   C3    single    1.534  0.020  1.534
 K78  C2   C4    single    1.529  0.020  1.529
 K78  C2   C5    single    1.526  0.020  1.526
 K78  C5   C6    aromatic  1.397  0.020  1.397
 K78  C5   C10   aromatic  1.389  0.020  1.389
 K78  C6   C7    aromatic  1.384  0.020  1.384
 K78  C7   C8    aromatic  1.406  0.020  1.406
 K78  C7   C13   single    1.507  0.020  1.507
 K78  C8   C9    aromatic  1.391  0.020  1.391
 K78  C8   O12   single    1.335  0.020  1.335
 K78  C9   C10   aromatic  1.390  0.020  1.390
 K78  C9   BR    single    1.889  0.020  1.889
 K78  C13  N14   single    1.460  0.020  1.460
 K78  N14  C15   single    1.457  0.020  1.457
 K78  C15  C16   single    1.519  0.020  1.519
 K78  C16  C17   single    1.529  0.020  1.529
 K78  C17  C18   single    1.503  0.020  1.503
 K78  C18  C19   aromatic  1.393  0.020  1.393
 K78  C18  C23   aromatic  1.394  0.020  1.394
 K78  C19  C20   aromatic  1.389  0.020  1.389
 K78  C20  C21   aromatic  1.389  0.020  1.389
 K78  C21  C22   aromatic  1.389  0.020  1.389
 K78  C22  C23   aromatic  1.388  0.020  1.388
 K78  C1   H11C  single    0.970  0.020  1.090
 K78  C1   H12C  single    0.970  0.020  1.090
 K78  C1   H13C  single    0.970  0.020  1.090
 K78  C3   H31C  single    0.970  0.020  1.090
 K78  C3   H32C  single    0.970  0.020  1.090
 K78  C3   H33C  single    0.970  0.020  1.090
 K78  C4   H41C  single    0.970  0.020  1.090
 K78  C4   H42C  single    0.970  0.020  1.090
 K78  C4   H43C  single    0.970  0.020  1.090
 K78  C6   H6    single    0.930  0.020  1.080
 K78  C10  H10   single    0.930  0.020  1.080
 K78  C13  H131  single    0.970  0.020  1.090
 K78  C13  H132  single    0.970  0.020  1.090
 K78  O12  H12   single    0.850  0.020  0.980
 K78  N14  H14   single    0.890  0.020  1.040
 K78  C15  H151  single    0.970  0.020  1.090
 K78  C15  H152  single    0.970  0.020  1.090
 K78  C16  H161  single    0.970  0.020  1.090
 K78  C16  H162  single    0.970  0.020  1.090
 K78  C17  H171  single    0.970  0.020  1.090
 K78  C17  H172  single    0.970  0.020  1.090
 K78  C19  H19   single    0.930  0.020  1.080
 K78  C23  H23   single    0.930  0.020  1.080
 K78  C20  H20   single    0.930  0.020  1.080
 K78  C21  H21   single    0.930  0.020  1.080
 K78  C22  H22   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
 K78  H13C  C1   H12C  107.80  3.000
 K78  H13C  C1   H11C  107.56  3.000
 K78  H12C  C1   H11C  107.82  3.000
 K78  H13C  C1   C2    110.52  3.000
 K78  H12C  C1   C2    110.99  3.000
 K78  H11C  C1   C2    111.99  3.000
 K78  C5    C2   C4    112.19  3.000
 K78  C5    C2   C3    109.49  3.000
 K78  C4    C2   C3    108.48  3.000
 K78  C5    C2   C1    109.08  3.000
 K78  C4    C2   C1    108.13  3.000
 K78  C3    C2   C1    109.42  3.000
 K78  H33C  C3   H32C  107.71  3.000
 K78  H33C  C3   H31C  107.38  3.000
 K78  H32C  C3   H31C  107.87  3.000
 K78  H33C  C3   C2    112.08  3.000
 K78  H32C  C3   C2    111.20  3.000
 K78  H31C  C3   C2    110.41  3.000
 K78  H43C  C4   H42C  107.42  3.000
 K78  H43C  C4   H41C  107.38  3.000
 K78  H42C  C4   H41C  108.13  3.000
 K78  H43C  C4   C2    109.64  3.000
 K78  H42C  C4   C2    112.24  3.000
 K78  H41C  C4   C2    111.82  3.000
 K78  C10   C5   C6    117.06  3.000
 K78  C10   C5   C2    122.86  3.000
 K78  C6    C5   C2    120.08  3.000
 K78  H6    C6   C7    117.47  3.000
 K78  H6    C6   C5    119.66  3.000
 K78  C7    C6   C5    122.87  3.000
 K78  C13   C7   C8    119.58  3.000
 K78  C13   C7   C6    120.69  3.000
 K78  C8    C7   C6    119.67  3.000
 K78  O12   C8   C9    120.60  3.000
 K78  O12   C8   C7    121.85  3.000
 K78  C9    C8   C7    117.55  3.000
 K78  BR    C9   C10   119.48  3.000
 K78  BR    C9   C8    118.41  3.000
 K78  C10   C9   C8    122.11  3.000
 K78  H10   C10  C9    118.71  3.000
 K78  H10   C10  C5    120.57  3.000
 K78  C9    C10  C5    120.72  3.000
 K78  H12   O12  C8    105.80  3.000
 K78  H132  C13  H131  106.37  3.000
 K78  H132  C13  N14   112.48  3.000
 K78  H131  C13  N14   107.20  3.000
 K78  H132  C13  C7    110.05  3.000
 K78  H131  C13  C7    109.04  3.000
 K78  N14   C13  C7    111.49  3.000
 K78  H14   N14  C15   109.20  3.000
 K78  H14   N14  C13   109.02  3.000
 K78  C15   N14  C13   113.28  3.000
 K78  H152  C15  H151  106.63  3.000
 K78  H152  C15  C16   109.74  3.000
 K78  H151  C15  C16   109.74  3.000
 K78  H152  C15  N14   111.33  3.000
 K78  H151  C15  N14   107.84  3.000
 K78  C16   C15  N14   111.42  3.000
 K78  H162  C16  H161  106.72  3.000
 K78  H162  C16  C17   109.77  3.000
 K78  H161  C16  C17   109.21  3.000
 K78  H162  C16  C15   109.53  3.000
 K78  H161  C16  C15   109.78  3.000
 K78  C17   C16  C15   111.71  3.000
 K78  H172  C17  H171  106.56  3.000
 K78  H172  C17  C18   109.58  3.000
 K78  H171  C17  C18   109.87  3.000
 K78  H172  C17  C16   109.31  3.000
 K78  H171  C17  C16   109.25  3.000
 K78  C18   C17  C16   112.11  3.000
 K78  C23   C18  C19   118.35  3.000
 K78  C23   C18  C17   120.58  3.000
 K78  C19   C18  C17   121.03  3.000
 K78  H19   C19  C20   119.53  3.000
 K78  H19   C19  C18   119.56  3.000
 K78  C20   C19  C18   120.91  3.000
 K78  H20   C20  C21   120.05  3.000
 K78  H20   C20  C19   119.76  3.000
 K78  C21   C20  C19   120.19  3.000
 K78  H21   C21  C22   120.30  3.000
 K78  H21   C21  C20   120.24  3.000
 K78  C22   C21  C20   119.46  3.000
 K78  H22   C22  C23   119.75  3.000
 K78  H22   C22  C21   120.13  3.000
 K78  C23   C22  C21   120.12  3.000
 K78  H23   C23  C22   119.55  3.000
 K78  H23   C23  C18   119.47  3.000
 K78  C22   C23  C18   120.98  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
 K78  CONST_01  C8    C7   C6   C5      0.00   0.0  0
 K78  CONST_02  C8    C9   C10  C5      0.00   0.0  0
 K78  CONST_03  C9    C10  C5   C6      0.00   0.0  0
 K78  CONST_04  C9    C8   C7   C6      0.00   0.0  0
 K78  CONST_05  C10   C5   C6   C7      0.00   0.0  0
 K78  CONST_06  C10   C9   C8   C7      0.00   0.0  0
 K78  CONST_07  C21   C20  C19  C18     0.00   0.0  0
 K78  CONST_08  C21   C22  C23  C18     0.00   0.0  0
 K78  CONST_09  C22   C23  C18  C19     0.00   0.0  0
 K78  CONST_10  C22   C21  C20  C19     0.00   0.0  0
 K78  CONST_11  C23   C18  C19  C20     0.00   0.0  0
 K78  CONST_12  C23   C22  C21  C20     0.00   0.0  0
 K78  CONST_13  C7    C6   C5   C2    180.00   0.0  0
 K78  CONST_14  C9    C10  C5   C2    180.00   0.0  0
 K78  CONST_15  C13   C7   C6   C5    180.00   0.0  0
 K78  CONST_16  BR    C9   C10  C5    180.00   0.0  0
 K78  CONST_17  O12   C8   C7   C6    180.00   0.0  0
 K78  CONST_18  BR    C9   C8   C7    180.00   0.0  0
 K78  CONST_19  C13   C7   C8   C9    180.00   0.0  0
 K78  CONST_20  O12   C8   C9   C10   180.00   0.0  0
 K78  CONST_21  C20   C19  C18  C17   180.00   0.0  0
 K78  CONST_22  C22   C23  C18  C17   180.00   0.0  0
 K78  CONST_23  H10   C10  C5   C6    180.00   0.0  0
 K78  CONST_24  H6    C6   C7   C8    180.00   0.0  0
 K78  CONST_25  H20   C20  C19  C18   180.00   0.0  0
 K78  CONST_26  H22   C22  C23  C18   180.00   0.0  0
 K78  CONST_27  H23   C23  C18  C19   180.00   0.0  0
 K78  CONST_28  H21   C21  C20  C19   180.00   0.0  0
 K78  CONST_29  H19   C19  C20  C21   180.00   0.0  0
 K78  Var_01    C6    C5   C2   C1     60.36  30.0  2
 K78  Var_02    N14   C13  C7   C6    144.13  30.0  2
 K78  Var_03    C19   C18  C17  C16    92.28  30.0  2
 K78  Var_04    C15   N14  C13  C7    168.53  30.0  3
 K78  Var_05    C18   C17  C16  C15   179.33  30.0  3
 K78  Var_06    H11C  C1   C2   C5    -59.43  30.0  3
 K78  Var_07    H31C  C3   C2   C5    179.49  30.0  3
 K78  Var_08    H41C  C4   C2   C5    -61.10  30.0  3
 K78  Var_09    C16   C15  N14  C13  -179.26  30.0  3
 K78  Var_10    C17   C16  C15  N14  -179.92  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
 K78  plan-1  C2   0.020
 K78  plan-1  C5   0.020
 K78  plan-1  C6   0.020
 K78  plan-1  C7   0.020
 K78  plan-1  C8   0.020
 K78  plan-1  C9   0.020
 K78  plan-1  C10  0.020
 K78  plan-1  BR   0.020
 K78  plan-1  O12  0.020
 K78  plan-1  C13  0.020
 K78  plan-1  H6   0.020
 K78  plan-1  H10  0.020
 K78  plan-2  C17  0.020
 K78  plan-2  C18  0.020
 K78  plan-2  C19  0.020
 K78  plan-2  C20  0.020
 K78  plan-2  C21  0.020
 K78  plan-2  C22  0.020
 K78  plan-2  C23  0.020
 K78  plan-2  H19  0.020
 K78  plan-2  H23  0.020
 K78  plan-2  H20  0.020
 K78  plan-2  H21  0.020
 K78  plan-2  H22  0.020

