# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 20:25:34 2020
#   Inital geometry file: a 116 line input string
#   Ligand name: 6-(2-{3-[3-(dimethylamino)propyl]-2,5,6-trifluorophenyl}ethyl)-4-methylpyridin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)CCCc1cc(F)c(F)c(CCc2cc(C)cc(N)n2)c1F
#
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
 KMM  KMM  6-(2-{3-[3-(dimethylamino)propyl]-2,5,6-trifluorophenyl}ethyl)-4-methylpyridin-2-amine  ligand  49  25  .  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_KMM
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
 KMM  C11  C  CR6   0  -0.263  -0.0058  -0.9670   0.0688
 KMM  C13  C  CR6   0  -0.059   2.3007  -0.7392  -0.7417
 KMM  C14  C  CR16  0  -0.468   2.4328  -2.1239  -0.7016
 KMM  C17  C  CH2   0  -0.504   3.4528   0.1383  -1.1381
 KMM  C18  C  CH2   0  -0.443   4.2080   0.6815   0.0781
 KMM  C02  C  CR6   0   0.442  -5.4993   0.1209   0.8344
 KMM  C04  C  CR6   0   0.205  -5.2138   2.1441  -0.4273
 KMM  C06  C  CR6   0   0.280  -3.5724   0.3968  -0.3733
 KMM  C08  C  CH2   0  -0.490  -2.2446  -0.1872  -0.7652
 KMM  C09  C  CH2   0  -0.497  -1.3186  -0.3454   0.4490
 KMM  C19  C  CH2   0  -0.255   5.3996   1.5252  -0.3495
 KMM  C21  C  CH3   0  -0.527   6.7399   1.2046   1.6287
 KMM  C03  C  CR16  0  -0.446  -5.9861   1.3719   0.4147
 KMM  C05  C  CR16  0  -0.436  -3.9706   1.6402  -0.8286
 KMM  C12  C  CR6   0   0.518   1.0791  -0.2106  -0.3557
 KMM  C15  C  CR6   0   0.413   1.3794  -2.9114  -0.2928
 KMM  C16  C  CR6   0   0.382   0.1783  -2.3398   0.0835
 KMM  C22  C  CH3   0  -0.521   7.0504   3.1302   0.2652
 KMM  F12  F  F     0  -0.304   0.9263   1.1248  -0.3929
 KMM  F15  F  F     0  -0.309   1.5041  -4.2435  -0.2553
 KMM  F16  F  F     0  -0.300  -0.8234  -3.1392   0.4668
 KMM  N01  N  N     0  -0.484  -4.3213  -0.3497   0.4409
 KMM  N02  N  NH2   0  -0.839  -6.2158  -0.6465   1.7067
 KMM  N20  N  NT    0  -0.407   6.0938   2.1606   0.7550
 KMM  H1   H  HCR6  0   0.291   3.3641  -2.5905  -0.9975
 KMM  H2   H  HCH2  0   0.252   4.1404  -0.4421  -1.7572
 KMM  H3   H  HCH2  0   0.251   3.1057   0.9686  -1.7572
 KMM  H4   H  HCH2  0   0.231   3.5394   1.2865   0.6960
 KMM  H5   H  HCH2  0   0.236   4.5290  -0.1632   0.6926
 KMM  H6   H  HCH3  0   0.254  -5.1151   4.2826  -0.3935
 KMM  H7   H  HCH3  0   0.249  -5.5157   3.6122  -1.9645
 KMM  H8   H  HCH3  0   0.247  -6.7329   3.6492  -0.6843
 KMM  H9   H  HCH2  0   0.254  -2.4036  -1.1661  -1.2252
 KMM  H10  H  HCH2  0   0.253  -1.7676   0.4460  -1.5149
 KMM  H11  H  HCH2  0   0.266  -1.8176  -0.9572   1.2000
 KMM  H12  H  HCH2  0   0.265  -1.1484   0.6294   0.9074
 KMM  H13  H  HCH2  0   0.186   6.0868   0.9052  -0.9541
 KMM  H14  H  HCH2  0   0.227   5.0397   2.3177  -1.0133
 KMM  H15  H  HCH3  0   0.233   7.2823   1.7327   2.4139
 KMM  H16  H  HCH3  0   0.236   6.0107   0.5608   2.1198
 KMM  H17  H  HCH3  0   0.189   7.4603   0.5565   1.1034
 KMM  H18  H  HCR6  0   0.256  -6.9566   1.7162   0.7515
 KMM  H19  H  HCR6  0   0.245  -3.3332   2.2093  -1.4937
 KMM  H20  H  HCH3  0   0.231   6.5449   3.8812  -0.3439
 KMM  H21  H  HCH3  0   0.231   7.5269   3.6435   1.1017
 KMM  H22  H  HCH3  0   0.189   7.8482   2.6845  -0.3509
 KMM  H23  H  HNH2  0   0.388  -7.2047  -0.4743   1.7753
 KMM  H24  H  HNH2  0   0.380  -5.9635  -1.6200   1.7536
 KMM  C07  C  CH3   0  -0.726  -5.6762   3.4908  -0.8931

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
 KMM  C22  N20  single    1.448  0.020  1.448
 KMM  N20  C19  single    1.451  0.020  1.451
 KMM  N20  C21  single    1.447  0.020  1.447
 KMM  C19  C18  single    1.521  0.020  1.521
 KMM  F15  C15  single    1.338  0.020  1.338
 KMM  F16  C16  single    1.338  0.020  1.338
 KMM  C15  C16  aromatic  1.382  0.020  1.382
 KMM  C15  C14  aromatic  1.377  0.020  1.377
 KMM  C16  C11  aromatic  1.385  0.020  1.385
 KMM  C18  C17  single    1.531  0.020  1.531
 KMM  C08  C09  single    1.535  0.020  1.535
 KMM  C08  C06  single    1.503  0.020  1.503
 KMM  C14  C13  aromatic  1.392  0.020  1.392
 KMM  C11  C09  single    1.501  0.020  1.501
 KMM  C11  C12  aromatic  1.389  0.020  1.389
 KMM  N01  C06  aromatic  1.335  0.020  1.335
 KMM  N01  C02  aromatic  1.328  0.020  1.328
 KMM  C13  C12  aromatic  1.386  0.020  1.386
 KMM  C13  C17  single    1.501  0.020  1.501
 KMM  C12  F12  single    1.345  0.020  1.345
 KMM  N02  C02  single    1.365  0.020  1.365
 KMM  C06  C05  aromatic  1.383  0.020  1.383
 KMM  C02  C03  aromatic  1.406  0.020  1.406
 KMM  C05  C04  aromatic  1.400  0.020  1.400
 KMM  C03  C04  aromatic  1.379  0.020  1.379
 KMM  C04  C07  single    1.498  0.020  1.498
 KMM  C14  H1   single    0.930  0.020  1.080
 KMM  C17  H2   single    0.970  0.020  1.090
 KMM  C17  H3   single    0.970  0.020  1.090
 KMM  C18  H4   single    0.970  0.020  1.090
 KMM  C18  H5   single    0.970  0.020  1.090
 KMM  C07  H6   single    0.970  0.020  1.090
 KMM  C07  H7   single    0.970  0.020  1.090
 KMM  C07  H8   single    0.970  0.020  1.090
 KMM  C08  H9   single    0.970  0.020  1.090
 KMM  C08  H10  single    0.970  0.020  1.090
 KMM  C09  H11  single    0.970  0.020  1.090
 KMM  C09  H12  single    0.970  0.020  1.090
 KMM  C19  H13  single    0.970  0.020  1.090
 KMM  C19  H14  single    0.970  0.020  1.090
 KMM  C21  H15  single    0.970  0.020  1.090
 KMM  C21  H16  single    0.970  0.020  1.090
 KMM  C21  H17  single    0.970  0.020  1.090
 KMM  C03  H18  single    0.930  0.020  1.080
 KMM  C05  H19  single    0.930  0.020  1.080
 KMM  C22  H20  single    0.970  0.020  1.090
 KMM  C22  H21  single    0.970  0.020  1.090
 KMM  C22  H22  single    0.970  0.020  1.090
 KMM  N02  H23  single    0.890  0.020  1.040
 KMM  N02  H24  single    0.890  0.020  1.040

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
 KMM  C16  C11  C12  116.05  3.000
 KMM  C12  C11  C09  122.33  3.000
 KMM  C16  C11  C09  121.59  3.000
 KMM  C12  C13  C17  121.80  3.000
 KMM  C17  C13  C14  121.08  3.000
 KMM  C12  C13  C14  117.08  3.000
 KMM  H1   C14  C15  119.51  3.000
 KMM  H1   C14  C13  120.17  3.000
 KMM  C15  C14  C13  120.32  3.000
 KMM  H3   C17  H2   106.42  3.000
 KMM  H3   C17  C18  109.71  3.000
 KMM  H2   C17  C18  109.16  3.000
 KMM  H3   C17  C13  110.49  3.000
 KMM  H2   C17  C13  108.79  3.000
 KMM  C18  C17  C13  112.09  3.000
 KMM  H5   C18  H4   106.83  3.000
 KMM  H5   C18  C19  110.89  3.000
 KMM  H4   C18  C19  109.33  3.000
 KMM  H5   C18  C17  108.50  3.000
 KMM  H4   C18  C17  110.11  3.000
 KMM  C19  C18  C17  111.09  3.000
 KMM  N02  C02  N01  117.11  3.000
 KMM  N02  C02  C03  120.60  3.000
 KMM  N01  C02  C03  122.26  3.000
 KMM  C05  C04  C03  118.08  3.000
 KMM  C03  C04  C07  121.36  3.000
 KMM  C05  C04  C07  120.56  3.000
 KMM  N01  C06  C05  122.85  3.000
 KMM  C05  C06  C08  121.20  3.000
 KMM  N01  C06  C08  115.95  3.000
 KMM  H10  C08  H9   107.10  3.000
 KMM  H10  C08  C09  109.85  3.000
 KMM  H9   C08  C09  109.16  3.000
 KMM  H10  C08  C06  109.88  3.000
 KMM  H9   C08  C06  109.23  3.000
 KMM  C09  C08  C06  111.52  3.000
 KMM  H12  C09  H11  106.48  3.000
 KMM  H12  C09  C08  109.54  3.000
 KMM  H11  C09  C08  109.07  3.000
 KMM  H12  C09  C11  109.88  3.000
 KMM  H11  C09  C11  110.03  3.000
 KMM  C08  C09  C11  111.70  3.000
 KMM  H14  C19  H13  106.18  3.000
 KMM  H14  C19  N20  107.57  3.000
 KMM  H13  C19  N20  111.37  3.000
 KMM  H14  C19  C18  108.33  3.000
 KMM  H13  C19  C18  109.24  3.000
 KMM  N20  C19  C18  113.80  3.000
 KMM  H17  C21  H16  107.74  3.000
 KMM  H17  C21  H15  107.62  3.000
 KMM  H16  C21  H15  107.13  3.000
 KMM  H17  C21  N20  113.11  3.000
 KMM  H16  C21  N20  111.32  3.000
 KMM  H15  C21  N20  109.68  3.000
 KMM  H18  C03  C04  120.90  3.000
 KMM  H18  C03  C02  120.00  3.000
 KMM  C04  C03  C02  119.11  3.000
 KMM  H19  C05  C06  120.36  3.000
 KMM  H19  C05  C04  120.63  3.000
 KMM  C06  C05  C04  119.00  3.000
 KMM  F12  C12  C13  118.12  3.000
 KMM  F12  C12  C11  117.42  3.000
 KMM  C13  C12  C11  124.46  3.000
 KMM  F15  C15  C16  119.00  3.000
 KMM  C16  C15  C14  120.59  3.000
 KMM  F15  C15  C14  120.40  3.000
 KMM  F16  C16  C15  118.78  3.000
 KMM  C15  C16  C11  121.49  3.000
 KMM  F16  C16  C11  119.72  3.000
 KMM  H22  C22  H21  107.62  3.000
 KMM  H22  C22  H20  107.56  3.000
 KMM  H21  C22  H20  107.86  3.000
 KMM  H22  C22  N20  113.37  3.000
 KMM  H21  C22  N20  110.14  3.000
 KMM  H20  C22  N20  110.10  3.000
 KMM  C06  N01  C02  118.70  3.000
 KMM  H24  N02  H23  114.12  3.000
 KMM  H24  N02  C02  116.22  3.000
 KMM  H23  N02  C02  117.60  3.000
 KMM  C22  N20  C21  110.59  3.000
 KMM  C21  N20  C19  112.57  3.000
 KMM  C22  N20  C19  110.60  3.000
 KMM  H8   C07  H7   108.37  3.000
 KMM  H8   C07  H6   107.79  3.000
 KMM  H7   C07  H6   107.06  3.000
 KMM  H8   C07  C04  111.76  3.000
 KMM  H7   C07  C04  111.11  3.000
 KMM  H6   C07  C04  110.56  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
 KMM  CONST_01  C14  C15  C16  C11     0.00   0.0  0
 KMM  CONST_02  C14  C13  C12  C11     0.00   0.0  0
 KMM  CONST_03  C16  C15  C14  C13     0.00   0.0  0
 KMM  CONST_04  C16  C11  C12  C13     0.00   0.0  0
 KMM  CONST_05  C05  C06  N01  C02     0.00   0.0  0
 KMM  CONST_06  C05  C04  C03  C02     0.00   0.0  0
 KMM  CONST_07  N01  C06  C05  C04     0.00   0.0  0
 KMM  CONST_08  N01  C02  C03  C04     0.00   0.0  0
 KMM  CONST_09  C03  C02  N01  C06     0.00   0.0  0
 KMM  CONST_10  C03  C04  C05  C06     0.00   0.0  0
 KMM  CONST_11  C15  C16  C11  C12     0.00   0.0  0
 KMM  CONST_12  C15  C14  C13  C12     0.00   0.0  0
 KMM  CONST_13  F15  C15  C16  C11   180.00   0.0  0
 KMM  CONST_14  C17  C13  C12  C11   180.00   0.0  0
 KMM  CONST_15  F15  C15  C14  C13   180.00   0.0  0
 KMM  CONST_16  C09  C11  C12  C13   180.00   0.0  0
 KMM  CONST_17  F16  C16  C15  C14   180.00   0.0  0
 KMM  CONST_18  F12  C12  C13  C14   180.00   0.0  0
 KMM  CONST_19  C15  C14  C13  C17   180.00   0.0  0
 KMM  CONST_20  C08  C06  N01  C02   180.00   0.0  0
 KMM  CONST_21  C07  C04  C03  C02   180.00   0.0  0
 KMM  CONST_22  C08  C06  C05  C04   180.00   0.0  0
 KMM  CONST_23  N02  C02  C03  C04   180.00   0.0  0
 KMM  CONST_24  N02  C02  N01  C06   180.00   0.0  0
 KMM  CONST_25  C07  C04  C05  C06   180.00   0.0  0
 KMM  CONST_26  C15  C16  C11  C09   180.00   0.0  0
 KMM  CONST_27  F16  C16  C11  C12   180.00   0.0  0
 KMM  CONST_28  F12  C12  C11  C16   180.00   0.0  0
 KMM  CONST_29  H19  C05  C04  C03   180.00   0.0  0
 KMM  CONST_30  H18  C03  C04  C05   180.00   0.0  0
 KMM  CONST_31  H1   C14  C13  C12   180.00   0.0  0
 KMM  Var_01    C06  C08  C09  C11   178.28  30.0  1
 KMM  Var_02    C18  C17  C13  C14   -96.45  30.0  2
 KMM  Var_03    C16  C11  C09  C08   -89.79  30.0  1
 KMM  Var_04    N01  C06  C08  C09   -64.34  30.0  2
 KMM  Var_05    H6   C07  C04  C03   106.86  30.0  2
 KMM  Var_06    C19  C18  C17  C13   177.93  30.0  1
 KMM  Var_07    N20  C19  C18  C17   175.20  30.0  1
 KMM  Var_08    C22  N20  C19  C18  -169.55  30.0  2
 KMM  Var_09    H20  C22  N20  C19    57.97  30.0  3
 KMM  Var_10    H15  C21  N20  C19   177.49  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
 KMM  plan-1  C11  0.020
 KMM  plan-1  C13  0.020
 KMM  plan-1  C14  0.020
 KMM  plan-1  C17  0.020
 KMM  plan-1  C09  0.020
 KMM  plan-1  C12  0.020
 KMM  plan-1  C15  0.020
 KMM  plan-1  C16  0.020
 KMM  plan-1  F12  0.020
 KMM  plan-1  F15  0.020
 KMM  plan-1  F16  0.020
 KMM  plan-1  H1   0.020
 KMM  plan-2  C02  0.020
 KMM  plan-2  C04  0.020
 KMM  plan-2  C06  0.020
 KMM  plan-2  C08  0.020
 KMM  plan-2  C03  0.020
 KMM  plan-2  C05  0.020
 KMM  plan-2  N01  0.020
 KMM  plan-2  N02  0.020
 KMM  plan-2  H18  0.020
 KMM  plan-2  H19  0.020
 KMM  plan-2  C07  0.020
 KMM  plan-3  C02  0.020
 KMM  plan-3  N02  0.020
 KMM  plan-3  H23  0.020
 KMM  plan-3  H24  0.020

