# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:17:09 2022
#   Inital geometry file: a 83 line input string
#   Ligand name: 1,1'-hexane-1,6-diylbis(1H-imidazole)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C(CCCn1ccnc1)CCn2ccnc2
#
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
 2IH  2IH  1,1'-hexane-1,6-diylbis(1H-imidazole)  ligand  34  16  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_2IH
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
 2IH  C1    C  CR15  0  -0.109  -5.0739  -1.1169   0.0160
 2IH  C5    C  CR15  0  -0.221  -6.2471  -0.6366  -0.4928
 2IH  N4    N  N     0  -0.458  -6.2810   0.7256  -0.3939
 2IH  C3    C  CR15  0   0.093  -5.1445   1.0578   0.1649
 2IH  N2    N  NR5   0  -0.397  -4.3802  -0.0194   0.4401
 2IH  C6    C  CH2   0  -0.298  -3.0402  -0.0044   0.9934
 2IH  C7    C  CH2   0  -0.427  -1.9598  -0.0282  -0.0783
 2IH  C8    C  CH2   0  -0.424  -0.5648  -0.0205   0.5333
 2IH  C9    C  CH2   0  -0.424   0.5369  -0.0223  -0.5180
 2IH  C10   C  CH2   0  -0.427   1.9318  -0.0298   0.0937
 2IH  C11   C  CH2   0  -0.298   3.0128  -0.0173  -0.9776
 2IH  N12   N  NR5   0  -0.396   4.3523  -0.0267  -0.4228
 2IH  C16   C  CR15  0   0.093   5.1225   1.0522  -0.1725
 2IH  C13   C  CR15  0  -0.109   5.0408  -1.1183   0.0246
 2IH  C14   C  CR15  0  -0.221   6.2174  -0.6327   0.5208
 2IH  N15   N  N     0  -0.458   6.2578   0.7266   0.3927
 2IH  H1    H  HCR5  0   0.286  -4.6862  -2.1169   0.1185
 2IH  H5    H  HCR5  0   0.248  -7.0653  -1.1999  -0.9151
 2IH  H3    H  HCR5  0   0.277  -4.8224   2.0614   0.4015
 2IH  H6C1  H  HCH2  0   0.261  -2.9379  -0.8623   1.6591
 2IH  H6C2  H  HCH2  0   0.262  -2.9450   0.8904   1.6098
 2IH  H7C1  H  HCH2  0   0.231  -2.0837   0.8381  -0.7354
 2IH  H7C2  H  HCH2  0   0.232  -2.0839  -0.9177  -0.7034
 2IH  H8C1  H  HCH2  0   0.222  -0.4479  -0.8925   1.1855
 2IH  H8C2  H  HCH2  0   0.222  -0.4519   0.8584   1.1768
 2IH  H9C1  H  HCH2  0   0.222   0.4188  -0.8953  -1.1684
 2IH  H9C2  H  HCH2  0   0.222   0.4253   0.8555  -1.1631
 2IH  H101  H  HCH2  0   0.231   2.0578   0.8411   0.7440
 2IH  H102  H  HCH2  0   0.232   2.0537  -0.9149   0.7257
 2IH  H111  H  HCH2  0   0.261   2.9107  -0.8820  -1.6343
 2IH  H112  H  HCH2  0   0.262   2.9183   0.8712  -1.6031
 2IH  H16   H  HCR5  0   0.277   4.8052   2.0521  -0.4303
 2IH  H13   H  HCR5  0   0.286   4.6478  -2.1182  -0.0568
 2IH  H14   H  HCR5  0   0.248   7.0327  -1.1912   0.9545

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
 2IH  C1   C5    aromatic  1.366  0.020  1.366
 2IH  C1   N2    aromatic  1.366  0.020  1.366
 2IH  C1   H1    single    0.930  0.020  1.080
 2IH  C5   N4    aromatic  1.366  0.020  1.366
 2IH  C5   H5    single    0.930  0.020  1.080
 2IH  N4   C3    aromatic  1.309  0.020  1.309
 2IH  C3   N2    aromatic  1.349  0.020  1.349
 2IH  C3   H3    single    0.930  0.020  1.080
 2IH  N2   C6    single    1.450  0.020  1.450
 2IH  C6   C7    single    1.522  0.020  1.522
 2IH  C6   H6C1  single    0.970  0.020  1.090
 2IH  C6   H6C2  single    0.970  0.020  1.090
 2IH  C7   C8    single    1.523  0.020  1.523
 2IH  C7   H7C1  single    0.970  0.020  1.090
 2IH  C7   H7C2  single    0.970  0.020  1.090
 2IH  C8   C9    single    1.523  0.020  1.523
 2IH  C8   H8C1  single    0.970  0.020  1.090
 2IH  C8   H8C2  single    0.970  0.020  1.090
 2IH  C9   C10   single    1.523  0.020  1.523
 2IH  C9   H9C1  single    0.970  0.020  1.090
 2IH  C9   H9C2  single    0.970  0.020  1.090
 2IH  C10  C11   single    1.522  0.020  1.522
 2IH  C10  H101  single    0.970  0.020  1.090
 2IH  C10  H102  single    0.970  0.020  1.090
 2IH  C11  N12   single    1.450  0.020  1.450
 2IH  C11  H111  single    0.970  0.020  1.090
 2IH  C11  H112  single    0.970  0.020  1.090
 2IH  N12  C16   aromatic  1.349  0.020  1.349
 2IH  N12  C13   aromatic  1.366  0.020  1.366
 2IH  C16  N15   aromatic  1.309  0.020  1.309
 2IH  C16  H16   single    0.930  0.020  1.080
 2IH  C13  C14   aromatic  1.366  0.020  1.366
 2IH  C13  H13   single    0.930  0.020  1.080
 2IH  C14  N15   aromatic  1.366  0.020  1.366
 2IH  C14  H14   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
 2IH  H1    C1   N2    122.24  3.000
 2IH  H1    C1   C5    132.13  3.000
 2IH  N2    C1   C5    105.62  3.000
 2IH  H5    C5   N4    122.00  3.000
 2IH  H5    C5   C1    127.82  3.000
 2IH  N4    C5   C1    110.18  3.000
 2IH  C3    N4   C5    105.21  3.000
 2IH  H3    C3   N2    121.88  3.000
 2IH  H3    C3   N4    126.02  3.000
 2IH  N2    C3   N4    112.10  3.000
 2IH  C6    N2   C3    126.38  3.000
 2IH  C6    N2   C1    126.60  3.000
 2IH  C3    N2   C1    106.89  3.000
 2IH  H6C2  C6   H6C1  106.99  3.000
 2IH  H6C2  C6   C7    110.42  3.000
 2IH  H6C1  C6   C7    110.54  3.000
 2IH  H6C2  C6   N2    107.74  3.000
 2IH  H6C1  C6   N2    108.15  3.000
 2IH  C7    C6   N2    112.78  3.000
 2IH  H7C2  C7   H7C1  106.72  3.000
 2IH  H7C2  C7   C8    109.71  3.000
 2IH  H7C1  C7   C8    109.92  3.000
 2IH  H7C2  C7   C6    109.54  3.000
 2IH  H7C1  C7   C6    109.28  3.000
 2IH  C8    C7   C6    111.55  3.000
 2IH  H8C2  C8   H8C1  106.14  3.000
 2IH  H8C2  C8   C9    109.39  3.000
 2IH  H8C1  C8   C9    109.45  3.000
 2IH  H8C2  C8   C7    109.54  3.000
 2IH  H8C1  C8   C7    109.44  3.000
 2IH  C9    C8   C7    112.67  3.000
 2IH  H9C2  C9   H9C1  106.15  3.000
 2IH  H9C2  C9   C10   109.50  3.000
 2IH  H9C1  C9   C10   109.48  3.000
 2IH  H9C2  C9   C8    109.39  3.000
 2IH  H9C1  C9   C8    109.45  3.000
 2IH  C10   C9   C8    112.67  3.000
 2IH  H102  C10  H101  106.72  3.000
 2IH  H102  C10  C11   109.51  3.000
 2IH  H101  C10  C11   109.27  3.000
 2IH  H102  C10  C9    109.75  3.000
 2IH  H101  C10  C9    109.89  3.000
 2IH  C11   C10  C9    111.58  3.000
 2IH  H112  C11  H111  107.00  3.000
 2IH  H112  C11  N12   107.74  3.000
 2IH  H111  C11  N12   108.17  3.000
 2IH  H112  C11  C10   110.41  3.000
 2IH  H111  C11  C10   110.54  3.000
 2IH  N12   C11  C10   112.76  3.000
 2IH  C13   N12  C16   106.89  3.000
 2IH  C13   N12  C11   126.60  3.000
 2IH  C16   N12  C11   126.39  3.000
 2IH  H16   C16  N15   126.01  3.000
 2IH  H16   C16  N12   121.89  3.000
 2IH  N15   C16  N12   112.10  3.000
 2IH  H13   C13  C14   132.18  3.000
 2IH  H13   C13  N12   122.21  3.000
 2IH  C14   C13  N12   105.61  3.000
 2IH  H14   C14  N15   122.03  3.000
 2IH  H14   C14  C13   127.78  3.000
 2IH  N15   C14  C13   110.19  3.000
 2IH  C14   N15  C16   105.21  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
 2IH  CONST_01  C3   N4   C5   C1      0.00   0.0  0
 2IH  CONST_02  N4   C3   N2   C1      0.00   0.0  0
 2IH  CONST_03  C3   N2   C1   C5      0.00   0.0  0
 2IH  CONST_04  N2   C3   N4   C5      0.00   0.0  0
 2IH  CONST_05  N2   C1   C5   N4      0.00   0.0  0
 2IH  CONST_06  C14  N15  C16  N12     0.00   0.0  0
 2IH  CONST_07  N15  C14  C13  N12     0.00   0.0  0
 2IH  CONST_08  C14  C13  N12  C16     0.00   0.0  0
 2IH  CONST_09  C13  C14  N15  C16     0.00   0.0  0
 2IH  CONST_10  N15  C16  N12  C13     0.00   0.0  0
 2IH  CONST_11  C6   N2   C1   C5    180.00   0.0  0
 2IH  CONST_12  C6   N2   C3   N4    180.00   0.0  0
 2IH  CONST_13  N15  C16  N12  C11   180.00   0.0  0
 2IH  CONST_14  C14  C13  N12  C11   180.00   0.0  0
 2IH  CONST_15  H3   C3   N2   C1    180.00   0.0  0
 2IH  CONST_16  H1   C1   C5   N4    180.00   0.0  0
 2IH  CONST_17  H5   C5   N4   C3    180.00   0.0  0
 2IH  CONST_18  H14  C14  C13  N12   180.00   0.0  0
 2IH  CONST_19  H13  C13  N12  C16   180.00   0.0  0
 2IH  CONST_20  H16  C16  N12  C13   180.00   0.0  0
 2IH  Var_01    C7   C6   N2   C1     82.11  30.0  2
 2IH  Var_02    C16  N12  C11  C10   -94.01  30.0  2
 2IH  Var_03    C8   C7   C6   N2   -179.65  30.0  3
 2IH  Var_04    N12  C11  C10  C9   -179.89  30.0  3
 2IH  Var_05    C9   C8   C7   C6   -179.12  30.0  3
 2IH  Var_06    C10  C9   C8   C7   -179.38  30.0  3
 2IH  Var_07    C11  C10  C9   C8   -179.43  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
 2IH  plan-1  C1   0.020
 2IH  plan-1  C5   0.020
 2IH  plan-1  N4   0.020
 2IH  plan-1  C3   0.020
 2IH  plan-1  N2   0.020
 2IH  plan-1  C6   0.020
 2IH  plan-1  H1   0.020
 2IH  plan-1  H5   0.020
 2IH  plan-1  H3   0.020
 2IH  plan-2  C11  0.020
 2IH  plan-2  N12  0.020
 2IH  plan-2  C16  0.020
 2IH  plan-2  C13  0.020
 2IH  plan-2  C14  0.020
 2IH  plan-2  N15  0.020
 2IH  plan-2  H16  0.020
 2IH  plan-2  H13  0.020
 2IH  plan-2  H14  0.020

