# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 22 22:14:18 2020
#   Inital geometry file: a 149 line input string
#   Ligand name: 6,6'-{[4-(3-aminopropyl)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(CCc2ccc(CCCN)c(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
 1EW  1EW  6,6'-{[4-(3-aminopropyl)benzene-1,3-diyl]diethane-2,1-diyl}bis(4-methylpyridin-2-amine)  ligand  63  30  .  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_1EW
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
 1EW  N22  N  NH2   0  -0.839   4.3790   4.3878   1.2765
 1EW  C22  C  CR6   0   0.442   4.6723   3.2887   0.5225
 1EW  C23  C  CR16  0  -0.448   6.0082   2.9239   0.2765
 1EW  C24  C  CR6   0   0.205   6.2685   1.7767  -0.4436
 1EW  C27  C  CH3   0  -0.726   7.6719   1.3415  -0.7360
 1EW  C25  C  CR16  0  -0.435   5.1798   1.0236  -0.8996
 1EW  N21  N  N     0  -0.486   3.6472   2.5715   0.0761
 1EW  C26  C  CR6   0   0.281   3.8976   1.4601  -0.6201
 1EW  C28  C  CH2   0  -0.492   2.6992   0.6725  -1.0632
 1EW  C29  C  CH2   0  -0.539   1.9868   0.0023   0.1215
 1EW  C15  C  CR6   0   0.114   0.8326  -0.8473  -0.3362
 1EW  C14  C  CR6   0   0.074   1.0074  -2.1782  -0.7367
 1EW  C17  C  CH2   0  -0.535   2.3352  -2.8797  -0.6260
 1EW  C18  C  CH2   0  -0.424   2.5482  -3.4961   0.7577
 1EW  C19  C  CH2   0  -0.273   3.8969  -4.1860   0.8856
 1EW  N20  N  NH2   0  -0.800   4.0546  -4.7768   2.2070
 1EW  C13  C  CR16  0  -0.289  -0.1014  -2.8828  -1.2004
 1EW  C12  C  CR16  0  -0.317  -1.3565  -2.2980  -1.2748
 1EW  C16  C  CR16  0  -0.370  -0.4340  -0.2740  -0.4187
 1EW  C11  C  CR6   0   0.139  -1.5411  -0.9762  -0.8827
 1EW  C09  C  CH2   0  -0.511  -2.9031  -0.3422  -0.9053
 1EW  C08  C  CH2   0  -0.487  -3.6552  -0.5742   0.4124
 1EW  C06  C  CR6   0   0.275  -5.0016   0.0915   0.4131
 1EW  C05  C  CR16  0  -0.434  -6.1665  -0.6488   0.3302
 1EW  N01  N  N     0  -0.484  -4.9952   1.4256   0.4720
 1EW  C02  C  CR6   0   0.440  -6.1560   2.0702   0.4487
 1EW  N02  N  NH2   0  -0.839  -6.1105   3.4349   0.4638
 1EW  C03  C  CR16  0  -0.447  -7.3883   1.3970   0.3688
 1EW  C04  C  CR6   0   0.205  -7.3970   0.0192   0.3076
 1EW  C07  C  CH3   0  -0.726  -8.6794  -0.7492   0.2144
 1EW  H1   H  HNH2  0   0.388   5.0875   5.0954   1.3730
 1EW  H2   H  HNH2  0   0.379   3.4425   4.7479   1.1946
 1EW  H3   H  HCR6  0   0.254   6.8173   3.5410   0.6487
 1EW  H4   H  HCH3  0   0.252   7.8736   0.3625  -0.2987
 1EW  H5   H  HCH3  0   0.251   7.8340   1.2497  -1.8108
 1EW  H6   H  HCH3  0   0.246   8.4028   2.0454  -0.3417
 1EW  H7   H  HCR6  0   0.241   5.3365   0.1165  -1.4702
 1EW  H8   H  HCH2  0   0.251   1.9922   1.3321  -1.5734
 1EW  H9   H  HCH2  0   0.245   3.0017  -0.0869  -1.7868
 1EW  H10  H  HCH2  0   0.249   2.7079  -0.5885   0.6907
 1EW  H11  H  HCH2  0   0.254   1.6262   0.7808   0.7964
 1EW  H12  H  HCH2  0   0.245   2.3912  -3.6690  -1.3802
 1EW  H13  H  HCH2  0   0.231   3.1586  -2.1948  -0.8461
 1EW  H14  H  HCH2  0   0.223   2.4622  -2.7246   1.5286
 1EW  H15  H  HCH2  0   0.224   1.7479  -4.2183   0.9504
 1EW  H16  H  HCH2  0   0.189   4.0058  -4.9110   0.0652
 1EW  H17  H  HCH2  0   0.212   4.6902  -3.4458   0.7461
 1EW  H18  H  HNH2  0   0.337   3.3814  -5.5254   2.3188
 1EW  H19  H  HNH2  0   0.346   4.9622  -5.2205   2.2698
 1EW  H21  H  HCR6  0   0.239   0.0231  -3.9135  -1.5138
 1EW  H22  H  HCR6  0   0.240  -2.1978  -2.8741  -1.6438
 1EW  H23  H  HCR6  0   0.233  -0.5582   0.7600  -0.1098
 1EW  H24  H  HCH2  0   0.246  -2.8170   0.7322  -1.0806
 1EW  H25  H  HCH2  0   0.246  -3.4911  -0.7536  -1.7296
 1EW  H26  H  HCH2  0   0.245  -3.7689  -1.6470   0.5816
 1EW  H27  H  HCH2  0   0.246  -3.0573  -0.1779   1.2375
 1EW  H28  H  HCR6  0   0.243  -6.1226  -1.7300   0.2876
 1EW  H29  H  HNH2  0   0.379  -5.2515   3.8471   0.7894
 1EW  H30  H  HNH2  0   0.388  -6.9383   3.9249   0.7590
 1EW  H31  H  HCR6  0   0.255  -8.3138   1.9605   0.3563
 1EW  H32  H  HCH3  0   0.252  -8.7201  -1.3193  -0.7153
 1EW  H33  H  HCH3  0   0.251  -8.7649  -1.4666   1.0317
 1EW  H34  H  HCH3  0   0.246  -9.5478  -0.0930   0.2459

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
 1EW  C07  C04  single    1.498  0.020  1.498
 1EW  C04  C03  aromatic  1.379  0.020  1.379
 1EW  C04  C05  aromatic  1.400  0.020  1.400
 1EW  C03  C02  aromatic  1.406  0.020  1.406
 1EW  C05  C06  aromatic  1.383  0.020  1.383
 1EW  C02  N02  single    1.366  0.020  1.366
 1EW  C02  N01  aromatic  1.328  0.020  1.328
 1EW  C09  C11  single    1.502  0.020  1.502
 1EW  C09  C08  single    1.535  0.020  1.535
 1EW  C06  N01  aromatic  1.335  0.020  1.335
 1EW  C06  C08  single    1.502  0.020  1.502
 1EW  C11  C12  aromatic  1.391  0.020  1.391
 1EW  C11  C16  aromatic  1.391  0.020  1.391
 1EW  C12  C13  aromatic  1.387  0.020  1.387
 1EW  C16  C15  aromatic  1.393  0.020  1.393
 1EW  C13  C14  aromatic  1.393  0.020  1.393
 1EW  C15  C14  aromatic  1.401  0.020  1.401
 1EW  C15  C29  single    1.505  0.020  1.505
 1EW  C14  C17  single    1.506  0.020  1.506
 1EW  C29  C28  single    1.536  0.020  1.536
 1EW  C28  C26  single    1.501  0.020  1.501
 1EW  N20  C19  single    1.456  0.020  1.456
 1EW  C18  C17  single    1.530  0.020  1.530
 1EW  C18  C19  single    1.520  0.020  1.520
 1EW  N21  C26  aromatic  1.335  0.020  1.335
 1EW  N21  C22  aromatic  1.328  0.020  1.328
 1EW  C26  C25  aromatic  1.383  0.020  1.383
 1EW  N22  C22  single    1.365  0.020  1.365
 1EW  C22  C23  aromatic  1.406  0.020  1.406
 1EW  C25  C24  aromatic  1.400  0.020  1.400
 1EW  C23  C24  aromatic  1.379  0.020  1.379
 1EW  C24  C27  single    1.498  0.020  1.498
 1EW  N22  H1   single    0.890  0.020  1.040
 1EW  N22  H2   single    0.890  0.020  1.040
 1EW  C23  H3   single    0.930  0.020  1.080
 1EW  C27  H4   single    0.970  0.020  1.090
 1EW  C27  H5   single    0.970  0.020  1.090
 1EW  C27  H6   single    0.970  0.020  1.090
 1EW  C25  H7   single    0.930  0.020  1.080
 1EW  C28  H8   single    0.970  0.020  1.090
 1EW  C28  H9   single    0.970  0.020  1.090
 1EW  C29  H10  single    0.970  0.020  1.090
 1EW  C29  H11  single    0.970  0.020  1.090
 1EW  C17  H12  single    0.970  0.020  1.090
 1EW  C17  H13  single    0.970  0.020  1.090
 1EW  C18  H14  single    0.970  0.020  1.090
 1EW  C18  H15  single    0.970  0.020  1.090
 1EW  C19  H16  single    0.970  0.020  1.090
 1EW  C19  H17  single    0.970  0.020  1.090
 1EW  N20  H18  single    0.890  0.020  1.040
 1EW  N20  H19  single    0.890  0.020  1.040
 1EW  C13  H21  single    0.930  0.020  1.080
 1EW  C12  H22  single    0.930  0.020  1.080
 1EW  C16  H23  single    0.930  0.020  1.080
 1EW  C09  H24  single    0.970  0.020  1.090
 1EW  C09  H25  single    0.970  0.020  1.090
 1EW  C08  H26  single    0.970  0.020  1.090
 1EW  C08  H27  single    0.970  0.020  1.090
 1EW  C05  H28  single    0.930  0.020  1.080
 1EW  N02  H29  single    0.890  0.020  1.040
 1EW  N02  H30  single    0.890  0.020  1.040
 1EW  C03  H31  single    0.930  0.020  1.080
 1EW  C07  H32  single    0.970  0.020  1.090
 1EW  C07  H33  single    0.970  0.020  1.090
 1EW  C07  H34  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
 1EW  H2   N22  H1   114.28  3.000
 1EW  H2   N22  C22  116.31  3.000
 1EW  H1   N22  C22  117.91  3.000
 1EW  N21  C22  C23  122.29  3.000
 1EW  C23  C22  N22  120.64  3.000
 1EW  N21  C22  N22  117.04  3.000
 1EW  H3   C23  C24  120.80  3.000
 1EW  H3   C23  C22  120.10  3.000
 1EW  C24  C23  C22  119.10  3.000
 1EW  C25  C24  C27  120.57  3.000
 1EW  C27  C24  C23  121.36  3.000
 1EW  C25  C24  C23  118.08  3.000
 1EW  H6   C27  H5   108.14  3.000
 1EW  H6   C27  H4   108.11  3.000
 1EW  H5   C27  H4   106.97  3.000
 1EW  H6   C27  C24  111.74  3.000
 1EW  H5   C27  C24  110.85  3.000
 1EW  H4   C27  C24  110.83  3.000
 1EW  H7   C25  C26  120.33  3.000
 1EW  H7   C25  C24  120.64  3.000
 1EW  C26  C25  C24  119.04  3.000
 1EW  C26  N21  C22  118.68  3.000
 1EW  C28  C26  N21  116.16  3.000
 1EW  N21  C26  C25  122.82  3.000
 1EW  C28  C26  C25  121.00  3.000
 1EW  H9   C28  H8   106.83  3.000
 1EW  H9   C28  C29  109.64  3.000
 1EW  H8   C28  C29  108.85  3.000
 1EW  H9   C28  C26  109.84  3.000
 1EW  H8   C28  C26  109.73  3.000
 1EW  C29  C28  C26  111.81  3.000
 1EW  H11  C29  H10  106.36  3.000
 1EW  H11  C29  C15  109.71  3.000
 1EW  H10  C29  C15  111.07  3.000
 1EW  H11  C29  C28  108.59  3.000
 1EW  H10  C29  C28  109.37  3.000
 1EW  C15  C29  C28  111.56  3.000
 1EW  C16  C15  C14  119.19  3.000
 1EW  C14  C15  C29  121.86  3.000
 1EW  C16  C15  C29  118.90  3.000
 1EW  C13  C14  C17  119.39  3.000
 1EW  C17  C14  C15  122.11  3.000
 1EW  C13  C14  C15  118.45  3.000
 1EW  H13  C17  H12  105.95  3.000
 1EW  H13  C17  C18  109.25  3.000
 1EW  H12  C17  C18  109.03  3.000
 1EW  H13  C17  C14  110.94  3.000
 1EW  H12  C17  C14  109.31  3.000
 1EW  C18  C17  C14  112.15  3.000
 1EW  H15  C18  H14  106.48  3.000
 1EW  H15  C18  C19  109.53  3.000
 1EW  H14  C18  C19  109.29  3.000
 1EW  H15  C18  C17  108.86  3.000
 1EW  H14  C18  C17  110.02  3.000
 1EW  C19  C18  C17  112.48  3.000
 1EW  H17  C19  H16  106.20  3.000
 1EW  H17  C19  N20  108.17  3.000
 1EW  H16  C19  N20  113.49  3.000
 1EW  H17  C19  C18  109.00  3.000
 1EW  H16  C19  C18  108.91  3.000
 1EW  N20  C19  C18  110.89  3.000
 1EW  H19  N20  H18  105.38  3.000
 1EW  H19  N20  C19  109.35  3.000
 1EW  H18  N20  C19  109.15  3.000
 1EW  H21  C13  C12  119.28  3.000
 1EW  H21  C13  C14  119.05  3.000
 1EW  C12  C13  C14  121.66  3.000
 1EW  H22  C12  C11  119.86  3.000
 1EW  H22  C12  C13  119.76  3.000
 1EW  C11  C12  C13  120.38  3.000
 1EW  H23  C16  C11  118.98  3.000
 1EW  H23  C16  C15  118.62  3.000
 1EW  C11  C16  C15  122.41  3.000
 1EW  C09  C11  C16  120.91  3.000
 1EW  C16  C11  C12  117.91  3.000
 1EW  C09  C11  C12  121.13  3.000
 1EW  H25  C09  H24  106.96  3.000
 1EW  H25  C09  C08  109.08  3.000
 1EW  H24  C09  C08  108.97  3.000
 1EW  H25  C09  C11  109.90  3.000
 1EW  H24  C09  C11  110.25  3.000
 1EW  C08  C09  C11  111.56  3.000
 1EW  H27  C08  H26  107.22  3.000
 1EW  H27  C08  C06  109.23  3.000
 1EW  H26  C08  C06  110.00  3.000
 1EW  H27  C08  C09  108.97  3.000
 1EW  H26  C08  C09  109.42  3.000
 1EW  C06  C08  C09  111.88  3.000
 1EW  N01  C06  C05  122.79  3.000
 1EW  N01  C06  C08  116.01  3.000
 1EW  C05  C06  C08  121.19  3.000
 1EW  H28  C05  C04  120.75  3.000
 1EW  H28  C05  C06  120.18  3.000
 1EW  C04  C05  C06  119.07  3.000
 1EW  C02  N01  C06  118.68  3.000
 1EW  C03  C02  N02  120.54  3.000
 1EW  N02  C02  N01  117.12  3.000
 1EW  C03  C02  N01  122.31  3.000
 1EW  H30  N02  H29  114.06  3.000
 1EW  H30  N02  C02  117.55  3.000
 1EW  H29  N02  C02  116.17  3.000
 1EW  H31  C03  C04  120.90  3.000
 1EW  H31  C03  C02  120.01  3.000
 1EW  C04  C03  C02  119.09  3.000
 1EW  C07  C04  C03  121.38  3.000
 1EW  C03  C04  C05  118.06  3.000
 1EW  C07  C04  C05  120.57  3.000
 1EW  H34  C07  H33  108.19  3.000
 1EW  H34  C07  H32  108.05  3.000
 1EW  H33  C07  H32  106.97  3.000
 1EW  H34  C07  C04  111.82  3.000
 1EW  H33  C07  C04  110.96  3.000
 1EW  H32  C07  C04  110.67  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
 1EW  CONST_01  C25  C26  N21  C22     0.00   0.0  0
 1EW  CONST_02  C25  C24  C23  C22     0.00   0.0  0
 1EW  CONST_03  C26  N21  C22  C23     0.00   0.0  0
 1EW  CONST_04  C26  C25  C24  C23     0.00   0.0  0
 1EW  CONST_05  N21  C26  C25  C24     0.00   0.0  0
 1EW  CONST_06  N21  C22  C23  C24     0.00   0.0  0
 1EW  CONST_07  C12  C11  C16  C15     0.00   0.0  0
 1EW  CONST_08  C12  C13  C14  C15     0.00   0.0  0
 1EW  CONST_09  C11  C12  C13  C14     0.00   0.0  0
 1EW  CONST_10  C11  C16  C15  C14     0.00   0.0  0
 1EW  CONST_11  C16  C11  C12  C13     0.00   0.0  0
 1EW  CONST_12  C16  C15  C14  C13     0.00   0.0  0
 1EW  CONST_13  C03  C04  C05  C06     0.00   0.0  0
 1EW  CONST_14  C03  C02  N01  C06     0.00   0.0  0
 1EW  CONST_15  C02  C03  C04  C05     0.00   0.0  0
 1EW  CONST_16  C02  N01  C06  C05     0.00   0.0  0
 1EW  CONST_17  C04  C03  C02  N01     0.00   0.0  0
 1EW  CONST_18  C04  C05  C06  N01     0.00   0.0  0
 1EW  CONST_19  C26  N21  C22  N22   180.00   0.0  0
 1EW  CONST_20  C24  C23  C22  N22   180.00   0.0  0
 1EW  CONST_21  C28  C26  N21  C22   180.00   0.0  0
 1EW  CONST_22  C27  C24  C23  C22   180.00   0.0  0
 1EW  CONST_23  C28  C26  C25  C24   180.00   0.0  0
 1EW  CONST_24  C26  C25  C24  C27   180.00   0.0  0
 1EW  CONST_25  C11  C16  C15  C29   180.00   0.0  0
 1EW  CONST_26  C13  C14  C15  C29   180.00   0.0  0
 1EW  CONST_27  C09  C11  C16  C15   180.00   0.0  0
 1EW  CONST_28  C12  C13  C14  C17   180.00   0.0  0
 1EW  CONST_29  C16  C15  C14  C17   180.00   0.0  0
 1EW  CONST_30  C09  C11  C12  C13   180.00   0.0  0
 1EW  CONST_31  C04  C05  C06  C08   180.00   0.0  0
 1EW  CONST_32  C02  N01  C06  C08   180.00   0.0  0
 1EW  CONST_33  C07  C04  C05  C06   180.00   0.0  0
 1EW  CONST_34  N02  C02  N01  C06   180.00   0.0  0
 1EW  CONST_35  C07  C04  C03  C02   180.00   0.0  0
 1EW  CONST_36  C04  C03  C02  N02   180.00   0.0  0
 1EW  CONST_37  H7   C25  C24  C23   180.00   0.0  0
 1EW  CONST_38  H3   C23  C24  C25   180.00   0.0  0
 1EW  CONST_39  H21  C13  C14  C15   180.00   0.0  0
 1EW  CONST_40  H22  C12  C13  C14   180.00   0.0  0
 1EW  CONST_41  H23  C16  C15  C14   180.00   0.0  0
 1EW  CONST_42  H31  C03  C04  C05   180.00   0.0  0
 1EW  CONST_43  H28  C05  C06  N01   180.00   0.0  0
 1EW  Var_01    C29  C28  C26  C25   108.82  30.0  1
 1EW  Var_02    C15  C29  C28  C26  -176.83  30.0  1
 1EW  Var_03    C16  C15  C29  C28   -91.32  30.0  1
 1EW  Var_04    C18  C17  C14  C15    85.70  30.0  2
 1EW  Var_05    C08  C09  C11  C12    88.09  30.0  1
 1EW  Var_06    C06  C08  C09  C11   178.30  30.0  3
 1EW  Var_07    C05  C06  C08  C09   108.30  30.0  2
 1EW  Var_08    H4   C27  C24  C23   119.00  30.0  2
 1EW  Var_09    H32  C07  C04  C05   -61.68  30.0  2
 1EW  Var_10    C19  C18  C17  C14  -179.02  30.0  1
 1EW  Var_11    N20  C19  C18  C17  -179.13  30.0  3
 1EW  Var_12    H18  N20  C19  C18    65.79  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
 1EW  plan-1  N22  0.020
 1EW  plan-1  C22  0.020
 1EW  plan-1  C23  0.020
 1EW  plan-1  C24  0.020
 1EW  plan-1  C27  0.020
 1EW  plan-1  C25  0.020
 1EW  plan-1  N21  0.020
 1EW  plan-1  C26  0.020
 1EW  plan-1  C28  0.020
 1EW  plan-1  H3   0.020
 1EW  plan-1  H7   0.020
 1EW  plan-2  C29  0.020
 1EW  plan-2  C15  0.020
 1EW  plan-2  C14  0.020
 1EW  plan-2  C17  0.020
 1EW  plan-2  C13  0.020
 1EW  plan-2  C12  0.020
 1EW  plan-2  C16  0.020
 1EW  plan-2  C11  0.020
 1EW  plan-2  C09  0.020
 1EW  plan-2  H21  0.020
 1EW  plan-2  H22  0.020
 1EW  plan-2  H23  0.020
 1EW  plan-3  C08  0.020
 1EW  plan-3  C06  0.020
 1EW  plan-3  C05  0.020
 1EW  plan-3  N01  0.020
 1EW  plan-3  C02  0.020
 1EW  plan-3  N02  0.020
 1EW  plan-3  C03  0.020
 1EW  plan-3  C04  0.020
 1EW  plan-3  C07  0.020
 1EW  plan-3  H28  0.020
 1EW  plan-3  H31  0.020
 1EW  plan-4  N22  0.020
 1EW  plan-4  C22  0.020
 1EW  plan-4  H1   0.020
 1EW  plan-4  H2   0.020
 1EW  plan-5  C02  0.020
 1EW  plan-5  N02  0.020
 1EW  plan-5  H29  0.020
 1EW  plan-5  H30  0.020

