# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 22 11:48:59 2020
#   Inital geometry file: a 137 line input string
#   Ligand name: 6,6'-{[5-(aminomethyl)benzene-1,3-diyl]diethane-2,1-diyl}bis(4-methylpyridin-2-amine)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(N)nc(CCc2cc(CN)cc(CCc3cc(C)cc(N)n3)c2)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
 1ET  1ET  6,6'-{[5-(aminomethyl)benzene-1,3-diyl]diethane-2,1-diyl}bis(4-methylpyridin-2-amine)  ligand  57  28  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1ET
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
 1ET  N22  N  NH2   0  -0.839  -5.0906   3.8067  -1.0558
 1ET  C22  C  CR6   0   0.440  -5.3180   2.6082  -0.4425
 1ET  C23  C  CR16  0  -0.448  -6.6311   2.1677  -0.1979
 1ET  C24  C  CR6   0   0.205  -6.8263   0.9291   0.3771
 1ET  C27  C  CH3   0  -0.726  -8.2021   0.4044   0.6524
 1ET  C25  C  CR16  0  -0.433  -5.6972   0.1645   0.6945
 1ET  N21  N  N     0  -0.485  -4.2542   1.8763  -0.1313
 1ET  C26  C  CR6   0   0.276  -4.4413   0.6774   0.4261
 1ET  C28  C  CH2   0  -0.489  -3.1988  -0.1106   0.7278
 1ET  C29  C  CH2   0  -0.510  -2.5106  -0.6044  -0.5524
 1ET  C15  C  CR6   0   0.176  -1.2431  -1.3534  -0.2500
 1ET  C14  C  CR16  0  -0.405  -1.2189  -2.7449  -0.2271
 1ET  C13  C  CR6   0   0.133  -0.0593  -3.4445   0.0922
 1ET  C17  C  CH2   0  -0.342  -0.0721  -4.9521   0.1441
 1ET  N18  N  NH2   0  -0.793   1.1506  -5.5260  -0.3914
 1ET  C12  C  CR16  0  -0.376   1.0968  -2.7272   0.3845
 1ET  C16  C  CR16  0  -0.392  -0.0733  -0.6628   0.0504
 1ET  C11  C  CR6   0   0.175   1.1026  -1.3356   0.3691
 1ET  C09  C  CH2   0  -0.511   2.3671  -0.5677   0.6356
 1ET  C08  C  CH2   0  -0.487   3.1501  -0.3003  -0.6566
 1ET  C06  C  CR6   0   0.276   4.3775   0.5303  -0.4088
 1ET  N01  N  N     0  -0.486   4.1641   1.7940  -0.0333
 1ET  C02  C  CR6   0   0.441   5.2112   2.5709   0.2182
 1ET  N02  N  NH2   0  -0.839   4.9558   3.8412   0.6486
 1ET  C03  C  CR16  0  -0.448   6.5350   2.1115   0.0937
 1ET  C04  C  CR6   0   0.205   6.7577   0.8071  -0.2939
 1ET  C05  C  CR16  0  -0.434   5.6449  -0.0045  -0.5480
 1ET  C07  C  CH3   0  -0.726   8.1451   0.2621  -0.4415
 1ET  H1   H  HNH2  0   0.387  -5.8215   4.4971  -1.0173
 1ET  H2   H  HNH2  0   0.379  -4.1620   4.1841  -0.9623
 1ET  H3   H  HCR6  0   0.254  -7.4729   2.7987  -0.4573
 1ET  H4   H  HCH3  0   0.253  -8.4258  -0.4485   0.0093
 1ET  H5   H  HCH3  0   0.250  -8.2893   0.0576   1.6826
 1ET  H6   H  HCH3  0   0.246  -8.9660   1.1611   0.4811
 1ET  H7   H  HCR6  0   0.242  -5.8028  -0.8121   1.1506
 1ET  H8   H  HCH2  0   0.247  -2.5004   0.5167   1.2887
 1ET  H9   H  HCH2  0   0.246  -3.4432  -0.9646   1.3629
 1ET  H10  H  HCH2  0   0.246  -3.2013  -1.2445  -1.1067
 1ET  H11  H  HCH2  0   0.246  -2.2946   0.2555  -1.1909
 1ET  H12  H  HCR6  0   0.235  -2.1227  -3.2947  -0.4704
 1ET  H13  H  HCH2  0   0.237  -0.1566  -5.2647   1.1895
 1ET  H14  H  HCH2  0   0.213  -0.9854  -5.3112  -0.3494
 1ET  H15  H  HNH2  0   0.352   1.1370  -6.5283  -0.2548
 1ET  H16  H  HNH2  0   0.342   1.1796  -5.3801  -1.3927
 1ET  H18  H  HCR6  0   0.233   2.0079  -3.2636   0.6239
 1ET  H19  H  HCR6  0   0.233  -0.0768   0.4228   0.0328
 1ET  H20  H  HCH2  0   0.246   2.1313   0.3880   1.1085
 1ET  H21  H  HCH2  0   0.246   3.0034  -1.1203   1.3314
 1ET  H22  H  HCH2  0   0.245   3.4305  -1.2494  -1.1185
 1ET  H23  H  HCH2  0   0.246   2.4999   0.2211  -1.3649
 1ET  H24  H  HNH2  0   0.379   4.0310   4.1956   0.4667
 1ET  H25  H  HNH2  0   0.388   5.6857   4.5252   0.5400
 1ET  H26  H  HCR6  0   0.254   7.3627   2.7802   0.2981
 1ET  H27  H  HCR6  0   0.243   5.7737  -1.0357  -0.8529
 1ET  H28  H  HCH3  0   0.252   8.3198  -0.5497   0.2663
 1ET  H29  H  HCH3  0   0.251   8.2971  -0.1482  -1.4405
 1ET  H30  H  HCH3  0   0.246   8.9008   1.0269  -0.2701

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
 1ET  C07  C04  single    1.498  0.020  1.498
 1ET  C04  C03  aromatic  1.379  0.020  1.379
 1ET  C04  C05  aromatic  1.401  0.020  1.401
 1ET  C03  C02  aromatic  1.407  0.020  1.407
 1ET  C05  C06  aromatic  1.383  0.020  1.383
 1ET  C02  N02  single    1.365  0.020  1.365
 1ET  C02  N01  aromatic  1.328  0.020  1.328
 1ET  C06  N01  aromatic  1.336  0.020  1.336
 1ET  C06  C08  single    1.503  0.020  1.503
 1ET  C09  C11  single    1.503  0.020  1.503
 1ET  C09  C08  single    1.534  0.020  1.534
 1ET  C11  C12  aromatic  1.392  0.020  1.392
 1ET  C11  C16  aromatic  1.392  0.020  1.392
 1ET  C12  C13  aromatic  1.392  0.020  1.392
 1ET  C16  C15  aromatic  1.391  0.020  1.391
 1ET  C13  C17  single    1.509  0.020  1.509
 1ET  C13  C14  aromatic  1.391  0.020  1.391
 1ET  C28  C29  single    1.535  0.020  1.535
 1ET  C28  C26  single    1.502  0.020  1.502
 1ET  C17  N18  single    1.453  0.020  1.453
 1ET  C15  C14  aromatic  1.392  0.020  1.392
 1ET  C15  C29  single    1.503  0.020  1.503
 1ET  C25  C26  aromatic  1.383  0.020  1.383
 1ET  C25  C24  aromatic  1.400  0.020  1.400
 1ET  C26  N21  aromatic  1.335  0.020  1.335
 1ET  C27  C24  single    1.498  0.020  1.498
 1ET  C24  C23  aromatic  1.379  0.020  1.379
 1ET  N21  C22  aromatic  1.328  0.020  1.328
 1ET  C23  C22  aromatic  1.406  0.020  1.406
 1ET  C22  N22  single    1.365  0.020  1.365
 1ET  N22  H1   single    0.890  0.020  1.040
 1ET  N22  H2   single    0.890  0.020  1.040
 1ET  C23  H3   single    0.930  0.020  1.080
 1ET  C27  H4   single    0.970  0.020  1.090
 1ET  C27  H5   single    0.970  0.020  1.090
 1ET  C27  H6   single    0.970  0.020  1.090
 1ET  C25  H7   single    0.930  0.020  1.080
 1ET  C28  H8   single    0.970  0.020  1.090
 1ET  C28  H9   single    0.970  0.020  1.090
 1ET  C29  H10  single    0.970  0.020  1.090
 1ET  C29  H11  single    0.970  0.020  1.090
 1ET  C14  H12  single    0.930  0.020  1.080
 1ET  C17  H13  single    0.970  0.020  1.090
 1ET  C17  H14  single    0.970  0.020  1.090
 1ET  N18  H15  single    0.890  0.020  1.040
 1ET  N18  H16  single    0.890  0.020  1.040
 1ET  C12  H18  single    0.930  0.020  1.080
 1ET  C16  H19  single    0.930  0.020  1.080
 1ET  C09  H20  single    0.970  0.020  1.090
 1ET  C09  H21  single    0.970  0.020  1.090
 1ET  C08  H22  single    0.970  0.020  1.090
 1ET  C08  H23  single    0.970  0.020  1.090
 1ET  N02  H24  single    0.890  0.020  1.040
 1ET  N02  H25  single    0.890  0.020  1.040
 1ET  C03  H26  single    0.930  0.020  1.080
 1ET  C05  H27  single    0.930  0.020  1.080
 1ET  C07  H28  single    0.970  0.020  1.090
 1ET  C07  H29  single    0.970  0.020  1.090
 1ET  C07  H30  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
 1ET  H2   N22  H1   114.16  3.000
 1ET  H2   N22  C22  116.16  3.000
 1ET  H1   N22  C22  117.65  3.000
 1ET  N21  C22  C23  122.31  3.000
 1ET  C23  C22  N22  120.56  3.000
 1ET  N21  C22  N22  117.10  3.000
 1ET  H3   C23  C24  120.85  3.000
 1ET  H3   C23  C22  120.09  3.000
 1ET  C24  C23  C22  119.07  3.000
 1ET  C25  C24  C27  120.51  3.000
 1ET  C27  C24  C23  121.41  3.000
 1ET  C25  C24  C23  118.08  3.000
 1ET  H6   C27  H5   108.28  3.000
 1ET  H6   C27  H4   107.86  3.000
 1ET  H5   C27  H4   106.96  3.000
 1ET  H6   C27  C24  111.84  3.000
 1ET  H5   C27  C24  111.01  3.000
 1ET  H4   C27  C24  110.71  3.000
 1ET  H7   C25  C26  120.31  3.000
 1ET  H7   C25  C24  120.62  3.000
 1ET  C26  C25  C24  119.07  3.000
 1ET  C26  N21  C22  118.70  3.000
 1ET  C28  C26  N21  116.04  3.000
 1ET  N21  C26  C25  122.77  3.000
 1ET  C28  C26  C25  121.18  3.000
 1ET  H9   C28  H8   107.05  3.000
 1ET  H9   C28  C29  109.50  3.000
 1ET  H8   C28  C29  109.03  3.000
 1ET  H9   C28  C26  110.00  3.000
 1ET  H8   C28  C26  109.29  3.000
 1ET  C29  C28  C26  111.85  3.000
 1ET  H11  C29  H10  106.84  3.000
 1ET  H11  C29  C15  110.07  3.000
 1ET  H10  C29  C15  110.07  3.000
 1ET  H11  C29  C28  108.83  3.000
 1ET  H10  C29  C28  109.15  3.000
 1ET  C15  C29  C28  111.75  3.000
 1ET  C16  C15  C14  118.56  3.000
 1ET  C14  C15  C29  121.07  3.000
 1ET  C16  C15  C29  120.34  3.000
 1ET  H12  C14  C13  119.38  3.000
 1ET  H12  C14  C15  119.23  3.000
 1ET  C13  C14  C15  121.39  3.000
 1ET  C12  C13  C17  121.00  3.000
 1ET  C17  C13  C14  120.22  3.000
 1ET  C12  C13  C14  118.78  3.000
 1ET  H14  C17  H13  105.76  3.000
 1ET  H14  C17  N18  113.89  3.000
 1ET  H13  C17  N18  107.71  3.000
 1ET  H14  C17  C13  108.56  3.000
 1ET  H13  C17  C13  108.60  3.000
 1ET  N18  C17  C13  112.02  3.000
 1ET  H16  N18  H15  106.06  3.000
 1ET  H16  N18  C17  109.37  3.000
 1ET  H15  N18  C17  109.28  3.000
 1ET  H18  C12  C11  119.59  3.000
 1ET  H18  C12  C13  119.31  3.000
 1ET  C11  C12  C13  121.10  3.000
 1ET  H19  C16  C11  119.33  3.000
 1ET  H19  C16  C15  119.35  3.000
 1ET  C11  C16  C15  121.33  3.000
 1ET  C09  C11  C16  120.29  3.000
 1ET  C16  C11  C12  118.84  3.000
 1ET  C09  C11  C12  120.82  3.000
 1ET  H21  C09  H20  107.01  3.000
 1ET  H21  C09  C08  109.10  3.000
 1ET  H20  C09  C08  108.80  3.000
 1ET  H21  C09  C11  110.14  3.000
 1ET  H20  C09  C11  110.01  3.000
 1ET  C08  C09  C11  111.65  3.000
 1ET  H23  C08  H22  107.05  3.000
 1ET  H23  C08  C06  109.20  3.000
 1ET  H22  C08  C06  109.90  3.000
 1ET  H23  C08  C09  108.97  3.000
 1ET  H22  C08  C09  109.62  3.000
 1ET  C06  C08  C09  111.98  3.000
 1ET  C05  C06  N01  122.74  3.000
 1ET  N01  C06  C08  116.03  3.000
 1ET  C05  C06  C08  121.22  3.000
 1ET  C02  N01  C06  118.74  3.000
 1ET  C03  C02  N02  120.52  3.000
 1ET  N02  C02  N01  117.16  3.000
 1ET  C03  C02  N01  122.29  3.000
 1ET  H25  N02  H24  114.05  3.000
 1ET  H25  N02  C02  117.56  3.000
 1ET  H24  N02  C02  116.25  3.000
 1ET  H26  C03  C04  120.89  3.000
 1ET  H26  C03  C02  120.04  3.000
 1ET  C04  C03  C02  119.06  3.000
 1ET  C07  C04  C05  120.48  3.000
 1ET  C05  C04  C03  118.09  3.000
 1ET  C07  C04  C03  121.43  3.000
 1ET  H27  C05  C04  120.56  3.000
 1ET  H27  C05  C06  120.37  3.000
 1ET  C04  C05  C06  119.07  3.000
 1ET  H30  C07  H29  108.17  3.000
 1ET  H30  C07  H28  108.02  3.000
 1ET  H29  C07  H28  106.97  3.000
 1ET  H30  C07  C04  111.83  3.000
 1ET  H29  C07  C04  110.86  3.000
 1ET  H28  C07  C04  110.80  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
 1ET  CONST_01  C25  C26  N21  C22    0.00   0.0  0
 1ET  CONST_02  C25  C24  C23  C22    0.00   0.0  0
 1ET  CONST_03  C26  C25  C24  C23    0.00   0.0  0
 1ET  CONST_04  C26  N21  C22  C23    0.00   0.0  0
 1ET  CONST_05  N21  C26  C25  C24    0.00   0.0  0
 1ET  CONST_06  N21  C22  C23  C24    0.00   0.0  0
 1ET  CONST_07  C12  C11  C16  C15    0.00   0.0  0
 1ET  CONST_08  C12  C13  C14  C15    0.00   0.0  0
 1ET  CONST_09  C11  C12  C13  C14    0.00   0.0  0
 1ET  CONST_10  C11  C16  C15  C14    0.00   0.0  0
 1ET  CONST_11  C16  C11  C12  C13    0.00   0.0  0
 1ET  CONST_12  C16  C15  C14  C13    0.00   0.0  0
 1ET  CONST_13  C03  C04  C05  C06    0.00   0.0  0
 1ET  CONST_14  C03  C02  N01  C06    0.00   0.0  0
 1ET  CONST_15  C04  C03  C02  N01    0.00   0.0  0
 1ET  CONST_16  C04  C05  C06  N01    0.00   0.0  0
 1ET  CONST_17  C05  C04  C03  C02    0.00   0.0  0
 1ET  CONST_18  C05  C06  N01  C02    0.00   0.0  0
 1ET  CONST_19  C26  N21  C22  N22  180.00   0.0  0
 1ET  CONST_20  C24  C23  C22  N22  180.00   0.0  0
 1ET  CONST_21  C28  C26  N21  C22  180.00   0.0  0
 1ET  CONST_22  C27  C24  C23  C22  180.00   0.0  0
 1ET  CONST_23  C28  C26  C25  C24  180.00   0.0  0
 1ET  CONST_24  C26  C25  C24  C27  180.00   0.0  0
 1ET  CONST_25  C11  C16  C15  C29  180.00   0.0  0
 1ET  CONST_26  C13  C14  C15  C29  180.00   0.0  0
 1ET  CONST_27  C09  C11  C16  C15  180.00   0.0  0
 1ET  CONST_28  C17  C13  C14  C15  180.00   0.0  0
 1ET  CONST_29  C09  C11  C12  C13  180.00   0.0  0
 1ET  CONST_30  C11  C12  C13  C17  180.00   0.0  0
 1ET  CONST_31  C04  C05  C06  C08  180.00   0.0  0
 1ET  CONST_32  C02  N01  C06  C08  180.00   0.0  0
 1ET  CONST_33  C07  C04  C05  C06  180.00   0.0  0
 1ET  CONST_34  N02  C02  N01  C06  180.00   0.0  0
 1ET  CONST_35  C07  C04  C03  C02  180.00   0.0  0
 1ET  CONST_36  C04  C03  C02  N02  180.00   0.0  0
 1ET  CONST_37  H7   C25  C24  C23  180.00   0.0  0
 1ET  CONST_38  H3   C23  C24  C25  180.00   0.0  0
 1ET  CONST_39  H18  C12  C13  C14  180.00   0.0  0
 1ET  CONST_40  H19  C16  C15  C14  180.00   0.0  0
 1ET  CONST_41  H12  C14  C13  C12  180.00   0.0  0
 1ET  CONST_42  H26  C03  C02  N01  180.00   0.0  0
 1ET  CONST_43  H27  C05  C06  N01  180.00   0.0  0
 1ET  Var_01    C29  C28  C26  C25  108.89  30.0  1
 1ET  Var_02    C15  C29  C28  C26  178.10  30.0  3
 1ET  Var_03    C16  C15  C29  C28  -79.21  30.0  2
 1ET  Var_04    N18  C17  C13  C14  141.47  30.0  2
 1ET  Var_05    C08  C09  C11  C12   89.76  30.0  2
 1ET  Var_06    C06  C08  C09  C11  176.93  30.0  3
 1ET  Var_07    C05  C06  C08  C09  111.54  30.0  2
 1ET  Var_08    H4   C27  C24  C23  112.13  30.0  2
 1ET  Var_09    H28  C07  C04  C03  117.00  30.0  2
 1ET  Var_10    H15  N18  C17  C13  174.54  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
 1ET  plan-1  N22  0.020
 1ET  plan-1  C22  0.020
 1ET  plan-1  C23  0.020
 1ET  plan-1  C24  0.020
 1ET  plan-1  C27  0.020
 1ET  plan-1  C25  0.020
 1ET  plan-1  N21  0.020
 1ET  plan-1  C26  0.020
 1ET  plan-1  C28  0.020
 1ET  plan-1  H3   0.020
 1ET  plan-1  H7   0.020
 1ET  plan-2  C29  0.020
 1ET  plan-2  C15  0.020
 1ET  plan-2  C14  0.020
 1ET  plan-2  C13  0.020
 1ET  plan-2  C17  0.020
 1ET  plan-2  C12  0.020
 1ET  plan-2  C16  0.020
 1ET  plan-2  C11  0.020
 1ET  plan-2  C09  0.020
 1ET  plan-2  H12  0.020
 1ET  plan-2  H18  0.020
 1ET  plan-2  H19  0.020
 1ET  plan-3  C08  0.020
 1ET  plan-3  C06  0.020
 1ET  plan-3  N01  0.020
 1ET  plan-3  C02  0.020
 1ET  plan-3  N02  0.020
 1ET  plan-3  C03  0.020
 1ET  plan-3  C04  0.020
 1ET  plan-3  C05  0.020
 1ET  plan-3  C07  0.020
 1ET  plan-3  H26  0.020
 1ET  plan-3  H27  0.020
 1ET  plan-4  N22  0.020
 1ET  plan-4  C22  0.020
 1ET  plan-4  H1   0.020
 1ET  plan-4  H2   0.020
 1ET  plan-5  C02  0.020
 1ET  plan-5  N02  0.020
 1ET  plan-5  H24  0.020
 1ET  plan-5  H25  0.020

