# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 18:53:35 2020
#   Inital geometry file: a 145 line input string
#   Ligand name: 2,2'-[heptane-1,7-diylbis(oxybenzene-4,1-diyl)]bis(1H-imidazole)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C(CCCOc1ccc(cc1)c2[nH]ccn2)CCCOc3ccc(cc3)c4[nH]ccn4
#
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
 B7I  B7I  2,2'-[heptane-1,7-diylbis(oxybenzene-4,1-diyl)]bis(1H-imidazole)  ligand  59  31  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_B7I
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
 B7I  C01  C  CR16  0  -0.282    7.7282   1.0731  -0.0083
 B7I  C02  C  CR6   0   0.023    8.7964   0.1798  -0.0043
 B7I  C03  C  CR16  0  -0.290    8.5030  -1.1866   0.0009
 B7I  C04  C  CR16  0  -0.332    7.1983  -1.6377   0.0023
 B7I  C05  C  CR6   0   0.381    6.1354  -0.7316  -0.0022
 B7I  C06  C  CR16  0  -0.365    6.4132   0.6347  -0.0072
 B7I  C07  C  CR6   0   0.381   -6.1540  -0.7265  -0.0187
 B7I  C08  C  CR16  0  -0.365   -6.4308   0.6400  -0.0052
 B7I  C09  C  CR16  0  -0.282   -7.7454   1.0794   0.0051
 B7I  C10  C  CR6   0   0.023   -8.8144   0.1870   0.0027
 B7I  C11  C  CR16  0  -0.290   -8.5220  -1.1796  -0.0108
 B7I  C12  C  CR16  0  -0.332   -7.2177  -1.6316  -0.0216
 B7I  O13  O  O2    0  -0.473    4.9004  -1.2597  -0.0014
 B7I  C14  C  CH2   0  -0.172    3.7740  -0.3940  -0.0079
 B7I  C15  C  CH2   0  -0.457    2.5238  -1.2480  -0.0111
 B7I  C16  C  CH2   0  -0.427    1.2612  -0.3940  -0.0151
 B7I  C17  C  CH2   0  -0.414   -0.0096  -1.2340  -0.0214
 B7I  C18  C  CH2   0  -0.427   -1.2795  -0.3925  -0.0222
 B7I  C19  C  CH2   0  -0.457   -2.5429  -1.2453  -0.0298
 B7I  C20  C  CH2   0  -0.172   -3.7925  -0.3905  -0.0221
 B7I  O21  O  O2    0  -0.473   -4.9195  -1.2554  -0.0298
 B7I  C22  C  CR5   0   0.458   10.1639   0.6894  -0.0065
 B7I  C23  C  CR5   0   0.458  -10.1815   0.6977   0.0152
 B7I  N24  N  NR15  0  -0.637   11.2702  -0.0908   0.0068
 B7I  C25  C  CR15  0  -0.107   12.3637   0.7242  -0.0004
 B7I  C26  C  CR15  0  -0.212   11.8609   1.9938  -0.0183
 B7I  N27  N  N     0  -0.458   10.4985   1.9608  -0.0223
 B7I  N28  N  NR15  0  -0.637  -11.2883  -0.0816   0.0007
 B7I  C29  C  CR15  0  -0.107  -12.3812   0.7340   0.0191
 B7I  C30  C  CR15  0  -0.212  -11.8776   2.0031   0.0447
 B7I  N31  N  N     0  -0.458  -10.5151   1.9691   0.0419
 B7I  H1   H  HCR6  0   0.255    7.9238   2.1373  -0.0128
 B7I  H2   H  HCR6  0   0.245    9.2922  -1.9278   0.0028
 B7I  H3   H  HCR6  0   0.266    6.9939  -2.7011   0.0061
 B7I  H4   H  HCR6  0   0.282    5.6230   1.3723  -0.0104
 B7I  H5   H  HCR6  0   0.282   -5.6400   1.3770  -0.0024
 B7I  H6   H  HCR6  0   0.255   -7.9403   2.1436   0.0154
 B7I  H7   H  HCR6  0   0.245   -9.3118  -1.9202  -0.0125
 B7I  H8   H  HCR6  0   0.266   -7.0141  -2.6951  -0.0323
 B7I  H9   H  HCH2  0   0.222    3.7872   0.2554   0.8752
 B7I  H10  H  HCH2  0   0.222    3.7944   0.2509  -0.8941
 B7I  H11  H  HCH2  0   0.230    2.5292  -1.8987  -0.8906
 B7I  H12  H  HCH2  0   0.230    2.5241  -1.8984   0.8687
 B7I  H13  H  HCH2  0   0.218    1.2581   0.2623   0.8617
 B7I  H14  H  HCH2  0   0.218    1.2654   0.2644  -0.8904
 B7I  H15  H  HCH2  0   0.215   -0.0076  -1.8896  -0.8989
 B7I  H16  H  HCH2  0   0.215   -0.0128  -1.8945   0.8524
 B7I  H17  H  HCH2  0   0.218   -1.2823   0.2613   0.8565
 B7I  H18  H  HCH2  0   0.218   -1.2767   0.2684  -0.8956
 B7I  H19  H  HCH2  0   0.230   -2.5461  -1.8884  -0.9150
 B7I  H20  H  HCH2  0   0.230   -2.5460  -1.9036   0.8441
 B7I  H21  H  HCH2  0   0.222   -3.8086   0.2484   0.8685
 B7I  H22  H  HCH2  0   0.222   -3.8091   0.2650  -0.9005
 B7I  H23  H  HNR5  0   0.421   11.3033  -1.0974   0.0190
 B7I  H24  H  HCR5  0   0.285   13.3691   0.3398   0.0075
 B7I  H25  H  HCR5  0   0.249   12.4083   2.9236  -0.0284
 B7I  H27  H  HNR5  0   0.421  -11.3224  -1.0881  -0.0196
 B7I  H28  H  HCR5  0   0.285  -13.3869   0.3503   0.0145
 B7I  H29  H  HCR5  0   0.249  -12.4243   2.9331   0.0638

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
 B7I  C29  C30  aromatic  1.366  0.020  1.366
 B7I  C29  N28  aromatic  1.364  0.020  1.364
 B7I  N24  C25  aromatic  1.364  0.020  1.364
 B7I  N24  C22  aromatic  1.354  0.020  1.354
 B7I  C30  N31  aromatic  1.363  0.020  1.363
 B7I  C03  C04  aromatic  1.380  0.020  1.380
 B7I  C03  C02  aromatic  1.398  0.020  1.398
 B7I  C04  C05  aromatic  1.397  0.020  1.397
 B7I  C25  C26  aromatic  1.366  0.020  1.366
 B7I  N28  C23  aromatic  1.354  0.020  1.354
 B7I  N31  C23  aromatic  1.315  0.020  1.315
 B7I  C23  C10  single    1.459  0.020  1.459
 B7I  C22  C02  single    1.459  0.020  1.459
 B7I  C22  N27  aromatic  1.315  0.020  1.315
 B7I  C02  C01  aromatic  1.393  0.020  1.393
 B7I  C09  C10  aromatic  1.393  0.020  1.393
 B7I  C09  C08  aromatic  1.386  0.020  1.386
 B7I  C05  O13  single    1.343  0.020  1.343
 B7I  C05  C06  aromatic  1.394  0.020  1.394
 B7I  O13  C14  single    1.421  0.020  1.421
 B7I  C10  C11  aromatic  1.398  0.020  1.398
 B7I  C26  N27  aromatic  1.363  0.020  1.363
 B7I  C08  C07  aromatic  1.394  0.020  1.394
 B7I  C11  C12  aromatic  1.380  0.020  1.380
 B7I  C01  C06  aromatic  1.386  0.020  1.386
 B7I  C16  C15  single    1.524  0.020  1.524
 B7I  C16  C17  single    1.523  0.020  1.523
 B7I  C14  C15  single    1.514  0.020  1.514
 B7I  C07  C12  aromatic  1.397  0.020  1.397
 B7I  C07  O21  single    1.343  0.020  1.343
 B7I  C19  C20  single    1.514  0.020  1.514
 B7I  C19  C18  single    1.524  0.020  1.524
 B7I  C20  O21  single    1.421  0.020  1.421
 B7I  C17  C18  single    1.523  0.020  1.523
 B7I  C01  H1   single    0.930  0.020  1.080
 B7I  C03  H2   single    0.930  0.020  1.080
 B7I  C04  H3   single    0.930  0.020  1.080
 B7I  C06  H4   single    0.930  0.020  1.080
 B7I  C08  H5   single    0.930  0.020  1.080
 B7I  C09  H6   single    0.930  0.020  1.080
 B7I  C11  H7   single    0.930  0.020  1.080
 B7I  C12  H8   single    0.930  0.020  1.080
 B7I  C14  H9   single    0.970  0.020  1.090
 B7I  C14  H10  single    0.970  0.020  1.090
 B7I  C15  H11  single    0.970  0.020  1.090
 B7I  C15  H12  single    0.970  0.020  1.090
 B7I  C16  H13  single    0.970  0.020  1.090
 B7I  C16  H14  single    0.970  0.020  1.090
 B7I  C17  H15  single    0.970  0.020  1.090
 B7I  C17  H16  single    0.970  0.020  1.090
 B7I  C18  H17  single    0.970  0.020  1.090
 B7I  C18  H18  single    0.970  0.020  1.090
 B7I  C19  H19  single    0.970  0.020  1.090
 B7I  C19  H20  single    0.970  0.020  1.090
 B7I  C20  H21  single    0.970  0.020  1.090
 B7I  C20  H22  single    0.970  0.020  1.090
 B7I  N24  H23  single    0.860  0.020  1.020
 B7I  C25  H24  single    0.930  0.020  1.080
 B7I  C26  H25  single    0.930  0.020  1.080
 B7I  N28  H27  single    0.860  0.020  1.020
 B7I  C29  H28  single    0.930  0.020  1.080
 B7I  C30  H29  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
 B7I  H1   C01  C06  118.86  3.000
 B7I  H1   C01  C02  119.49  3.000
 B7I  C06  C01  C02  121.66  3.000
 B7I  C22  C02  C03  122.56  3.000
 B7I  C22  C02  C01  119.66  3.000
 B7I  C03  C02  C01  117.79  3.000
 B7I  H2   C03  C04  117.73  3.000
 B7I  H2   C03  C02  121.08  3.000
 B7I  C04  C03  C02  121.19  3.000
 B7I  H3   C04  C05  119.57  3.000
 B7I  H3   C04  C03  119.95  3.000
 B7I  C05  C04  C03  120.48  3.000
 B7I  O13  C05  C06  124.65  3.000
 B7I  C06  C05  C04  118.96  3.000
 B7I  O13  C05  C04  116.40  3.000
 B7I  H4   C06  C05  121.53  3.000
 B7I  H4   C06  C01  118.53  3.000
 B7I  C05  C06  C01  119.93  3.000
 B7I  O21  C07  C12  116.41  3.000
 B7I  O21  C07  C08  124.65  3.000
 B7I  C12  C07  C08  118.95  3.000
 B7I  H5   C08  C09  118.54  3.000
 B7I  H5   C08  C07  121.53  3.000
 B7I  C09  C08  C07  119.94  3.000
 B7I  H6   C09  C10  119.48  3.000
 B7I  H6   C09  C08  118.86  3.000
 B7I  C10  C09  C08  121.66  3.000
 B7I  C23  C10  C11  122.56  3.000
 B7I  C11  C10  C09  117.78  3.000
 B7I  C23  C10  C09  119.66  3.000
 B7I  H7   C11  C12  117.73  3.000
 B7I  H7   C11  C10  121.08  3.000
 B7I  C12  C11  C10  121.19  3.000
 B7I  H8   C12  C11  119.95  3.000
 B7I  H8   C12  C07  119.56  3.000
 B7I  C11  C12  C07  120.48  3.000
 B7I  C14  O13  C05  119.30  3.000
 B7I  H10  C14  H9   107.61  3.000
 B7I  H10  C14  C15  110.22  3.000
 B7I  H9   C14  C15  110.23  3.000
 B7I  H10  C14  O13  110.33  3.000
 B7I  H9   C14  O13  110.34  3.000
 B7I  C15  C14  O13  108.12  3.000
 B7I  H12  C15  H11  107.03  3.000
 B7I  H12  C15  C16  109.60  3.000
 B7I  H11  C15  C16  109.58  3.000
 B7I  H12  C15  C14  109.47  3.000
 B7I  H11  C15  C14  109.45  3.000
 B7I  C16  C15  C14  111.59  3.000
 B7I  H14  C16  H13  106.23  3.000
 B7I  H14  C16  C17  109.36  3.000
 B7I  H13  C16  C17  109.35  3.000
 B7I  H14  C16  C15  109.62  3.000
 B7I  H13  C16  C15  109.63  3.000
 B7I  C17  C16  C15  112.46  3.000
 B7I  H16  C17  H15  106.15  3.000
 B7I  H16  C17  C18  109.34  3.000
 B7I  H15  C17  C18  109.37  3.000
 B7I  H16  C17  C16  109.37  3.000
 B7I  H15  C17  C16  109.38  3.000
 B7I  C18  C17  C16  113.00  3.000
 B7I  H18  C18  H17  106.24  3.000
 B7I  H18  C18  C19  109.62  3.000
 B7I  H17  C18  C19  109.62  3.000
 B7I  H18  C18  C17  109.37  3.000
 B7I  H17  C18  C17  109.36  3.000
 B7I  C19  C18  C17  112.45  3.000
 B7I  H20  C19  H19  107.01  3.000
 B7I  H20  C19  C20  109.46  3.000
 B7I  H19  C19  C20  109.48  3.000
 B7I  H20  C19  C18  109.58  3.000
 B7I  H19  C19  C18  109.59  3.000
 B7I  C20  C19  C18  111.60  3.000
 B7I  H22  C20  H21  107.59  3.000
 B7I  H22  C20  O21  110.34  3.000
 B7I  H21  C20  O21  110.34  3.000
 B7I  H22  C20  C19  110.25  3.000
 B7I  H21  C20  C19  110.21  3.000
 B7I  O21  C20  C19  108.12  3.000
 B7I  C20  O21  C07  119.30  3.000
 B7I  N27  C22  N24  110.45  3.000
 B7I  N27  C22  C02  125.18  3.000
 B7I  N24  C22  C02  124.37  3.000
 B7I  N31  C23  N28  110.45  3.000
 B7I  N31  C23  C10  125.19  3.000
 B7I  N28  C23  C10  124.36  3.000
 B7I  H23  N24  C25  124.81  3.000
 B7I  H23  N24  C22  127.08  3.000
 B7I  C25  N24  C22  108.11  3.000
 B7I  H24  C25  C26  132.53  3.000
 B7I  H24  C25  N24  122.38  3.000
 B7I  C26  C25  N24  105.09  3.000
 B7I  H25  C26  N27  121.88  3.000
 B7I  H25  C26  C25  127.91  3.000
 B7I  N27  C26  C25  110.21  3.000
 B7I  C26  N27  C22  106.13  3.000
 B7I  H27  N28  C29  124.80  3.000
 B7I  H27  N28  C23  127.10  3.000
 B7I  C29  N28  C23  108.11  3.000
 B7I  H28  C29  C30  132.53  3.000
 B7I  H28  C29  N28  122.38  3.000
 B7I  C30  C29  N28  105.10  3.000
 B7I  H29  C30  N31  121.87  3.000
 B7I  H29  C30  C29  127.91  3.000
 B7I  N31  C30  C29  110.21  3.000
 B7I  C30  N31  C23  106.13  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
 B7I  CONST_01  C04  C03  C02  C01    0.00   0.0  0
 B7I  CONST_02  N24  C22  C02  C01  180.00   0.0  0
 B7I  CONST_03  N27  C22  C02  C01    0.00   0.0  0
 B7I  CONST_04  C04  C05  C06  C01    0.00   0.0  0
 B7I  CONST_05  C05  C04  C03  C02    0.00   0.0  0
 B7I  CONST_06  C25  N24  C22  C02  180.00   0.0  0
 B7I  CONST_07  C26  N27  C22  C02  180.00   0.0  0
 B7I  CONST_08  C05  C06  C01  C02    0.00   0.0  0
 B7I  CONST_09  C06  C05  C04  C03    0.00   0.0  0
 B7I  CONST_10  N24  C22  C02  C03    0.00   0.0  0
 B7I  CONST_11  N27  C22  C02  C03  180.00   0.0  0
 B7I  CONST_12  C06  C01  C02  C03    0.00   0.0  0
 B7I  CONST_13  C22  C02  C03  C04  180.00   0.0  0
 B7I  CONST_14  C22  C02  C01  C06  180.00   0.0  0
 B7I  CONST_15  C10  C09  C08  C07    0.00   0.0  0
 B7I  CONST_16  C10  C11  C12  C07    0.00   0.0  0
 B7I  CONST_17  C23  C10  C09  C08  180.00   0.0  0
 B7I  CONST_18  C11  C10  C09  C08    0.00   0.0  0
 B7I  CONST_19  C11  C12  C07  C08    0.00   0.0  0
 B7I  CONST_20  N28  C23  C10  C09  180.00   0.0  0
 B7I  CONST_21  N31  C23  C10  C09    0.00   0.0  0
 B7I  CONST_22  C12  C11  C10  C09    0.00   0.0  0
 B7I  CONST_23  C12  C07  C08  C09    0.00   0.0  0
 B7I  CONST_24  C29  N28  C23  C10  180.00   0.0  0
 B7I  CONST_25  C30  N31  C23  C10  180.00   0.0  0
 B7I  CONST_26  N28  C23  C10  C11    0.00   0.0  0
 B7I  CONST_27  N31  C23  C10  C11  180.00   0.0  0
 B7I  CONST_28  C23  C10  C11  C12  180.00   0.0  0
 B7I  CONST_29  C26  C25  N24  C22    0.00   0.0  0
 B7I  CONST_30  C25  C26  N27  C22    0.00   0.0  0
 B7I  CONST_31  C30  C29  N28  C23    0.00   0.0  0
 B7I  CONST_32  C29  C30  N31  C23    0.00   0.0  0
 B7I  CONST_33  N27  C26  C25  N24    0.00   0.0  0
 B7I  CONST_34  C26  N27  C22  N24    0.00   0.0  0
 B7I  CONST_35  N27  C22  N24  C25    0.00   0.0  0
 B7I  CONST_36  N31  C30  C29  N28    0.00   0.0  0
 B7I  CONST_37  C30  N31  C23  N28    0.00   0.0  0
 B7I  CONST_38  N31  C23  N28  C29    0.00   0.0  0
 B7I  CONST_39  O13  C05  C06  C01  180.00   0.0  0
 B7I  CONST_40  O13  C05  C04  C03  180.00   0.0  0
 B7I  CONST_41  O21  C07  C08  C09  180.00   0.0  0
 B7I  CONST_42  O21  C07  C12  C11  180.00   0.0  0
 B7I  CONST_43  H2   C03  C02  C01  180.00   0.0  0
 B7I  CONST_44  H3   C04  C03  C02  180.00   0.0  0
 B7I  CONST_45  H23  N24  C22  C02    0.00   0.0  0
 B7I  CONST_46  H4   C06  C01  C02  180.00   0.0  0
 B7I  CONST_47  H1   C01  C02  C03  180.00   0.0  0
 B7I  CONST_48  H6   C09  C08  C07  180.00   0.0  0
 B7I  CONST_49  H7   C11  C12  C07  180.00   0.0  0
 B7I  CONST_50  H8   C12  C07  C08  180.00   0.0  0
 B7I  CONST_51  H27  N28  C23  C10    0.00   0.0  0
 B7I  CONST_52  H5   C08  C09  C10  180.00   0.0  0
 B7I  CONST_53  H24  C25  N24  C22  180.00   0.0  0
 B7I  CONST_54  H25  C26  N27  C22  180.00   0.0  0
 B7I  CONST_55  H28  C29  N28  C23  180.00   0.0  0
 B7I  CONST_56  H29  C30  N31  C23  180.00   0.0  0
 B7I  Var_01    C15  C14  O13  C05  179.77  30.0  3
 B7I  Var_02    C19  C20  O21  C07  179.69  30.0  1
 B7I  Var_03    C16  C15  C14  O13  179.88  30.0  3
 B7I  Var_04    C17  C16  C15  C14  179.88  30.0  1
 B7I  Var_05    C18  C17  C16  C15  179.87  30.0  3
 B7I  Var_06    C19  C18  C17  C16  179.94  30.0  3
 B7I  Var_07    C20  C19  C18  C17  179.65  30.0  1
 B7I  Var_08    O21  C20  C19  C18  180.00  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
 B7I  plan-1  C02  0.020
 B7I  plan-1  C22  0.020
 B7I  plan-1  N24  0.020
 B7I  plan-1  C25  0.020
 B7I  plan-1  C26  0.020
 B7I  plan-1  N27  0.020
 B7I  plan-1  H23  0.020
 B7I  plan-1  H24  0.020
 B7I  plan-1  H25  0.020
 B7I  plan-2  C10  0.020
 B7I  plan-2  C23  0.020
 B7I  plan-2  N28  0.020
 B7I  plan-2  C29  0.020
 B7I  plan-2  C30  0.020
 B7I  plan-2  N31  0.020
 B7I  plan-2  H27  0.020
 B7I  plan-2  H28  0.020
 B7I  plan-2  H29  0.020
 B7I  plan-3  C01  0.020
 B7I  plan-3  C02  0.020
 B7I  plan-3  C03  0.020
 B7I  plan-3  C04  0.020
 B7I  plan-3  C05  0.020
 B7I  plan-3  C06  0.020
 B7I  plan-3  O13  0.020
 B7I  plan-3  C22  0.020
 B7I  plan-3  H1   0.020
 B7I  plan-3  H2   0.020
 B7I  plan-3  H3   0.020
 B7I  plan-3  H4   0.020
 B7I  plan-4  C07  0.020
 B7I  plan-4  C08  0.020
 B7I  plan-4  C09  0.020
 B7I  plan-4  C10  0.020
 B7I  plan-4  C11  0.020
 B7I  plan-4  C12  0.020
 B7I  plan-4  O21  0.020
 B7I  plan-4  C23  0.020
 B7I  plan-4  H5   0.020
 B7I  plan-4  H6   0.020
 B7I  plan-4  H7   0.020
 B7I  plan-4  H8   0.020

