# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 00:15:30 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: 4-(1H-imidazol-1-yl)phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(cc1)n2ccnc2
#
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
 MSR  MSR  4-(1H-imidazol-1-yl)phenol  ligand  20  12  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_MSR
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
 MSR  C12   C  CR16  0  -0.278   0.9967  -0.1968   0.6170
 MSR  C13   C  CR16  0  -0.378   0.9404  -0.2627   1.9995
 MSR  C14   C  CR6   0   0.358   1.7957  -1.1124   2.6969
 MSR  O17   O  OH1   0  -0.628   1.7923  -1.2087   4.0390
 MSR  C15   C  CR16  0  -0.332   2.6990  -1.9037   1.9897
 MSR  C16   C  CR16  0  -0.282   2.7371  -1.8506   0.6076
 MSR  C11   C  CR6   0   0.323   1.8927  -0.9907  -0.0854
 MSR  N3    N  NR5   0  -0.516   1.9466  -0.9272  -1.4954
 MSR  C4    C  CR15  0  -0.119   0.8823  -0.8676  -2.3584
 MSR  C5    C  CR15  0  -0.215   1.4280  -0.8157  -3.6067
 MSR  NFE   N  N     0  -0.448   2.7930  -0.8382  -3.5298
 MSR  C2    C  CR15  0   0.084   3.0692  -0.9042  -2.2557
 MSR  H12   H  HCR6  0   0.281   0.3432   0.4878   0.0912
 MSR  H13   H  HCR6  0   0.280   0.2334   0.3616   2.5330
 MSR  HO17  H  HOH1  0   0.477   1.1208  -0.6309   4.4187
 MSR  H15   H  HCR6  0   0.273   3.3607  -2.5736   2.5239
 MSR  H16   H  HCR6  0   0.279   3.4249  -2.4915   0.0707
 MSR  H4    H  HCR5  0   0.296  -0.1388  -0.8900  -2.0164
 MSR  H5    H  HCR5  0   0.256   0.9094  -0.7678  -4.5518
 MSR  H2    H  HCR5  0   0.287   4.0566  -0.9205  -1.8191

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
 MSR  C12  C13   aromatic  1.385  0.020  1.385
 MSR  C12  C11   aromatic  1.388  0.020  1.388
 MSR  C12  H12   single    0.930  0.020  1.080
 MSR  C13  C14   aromatic  1.393  0.020  1.393
 MSR  C13  H13   single    0.930  0.020  1.080
 MSR  C14  O17   single    1.346  0.020  1.346
 MSR  C14  C15   aromatic  1.394  0.020  1.394
 MSR  O17  HO17  single    0.850  0.020  0.980
 MSR  C15  C16   aromatic  1.384  0.020  1.384
 MSR  C15  H15   single    0.930  0.020  1.080
 MSR  C16  C11   aromatic  1.390  0.020  1.390
 MSR  C16  H16   single    0.930  0.020  1.080
 MSR  C11  N3    single    1.412  0.020  1.412
 MSR  N3   C4    aromatic  1.372  0.020  1.372
 MSR  N3   C2    aromatic  1.356  0.020  1.356
 MSR  C4   C5    aromatic  1.363  0.020  1.363
 MSR  C4   H4    single    0.930  0.020  1.080
 MSR  C5   NFE   aromatic  1.367  0.020  1.367
 MSR  C5   H5    single    0.930  0.020  1.080
 MSR  NFE  C2    aromatic  1.305  0.020  1.305
 MSR  C2   H2    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
 MSR  H12   C12  C11  120.37  3.000
 MSR  H12   C12  C13  119.36  3.000
 MSR  C11   C12  C13  120.27  3.000
 MSR  H13   C13  C14  120.37  3.000
 MSR  H13   C13  C12  119.37  3.000
 MSR  C14   C13  C12  120.25  3.000
 MSR  C15   C14  O17  117.84  3.000
 MSR  C15   C14  C13  119.36  3.000
 MSR  O17   C14  C13  122.79  3.000
 MSR  HO17  O17  C14  110.60  3.000
 MSR  H15   C15  C16  119.98  3.000
 MSR  H15   C15  C14  119.82  3.000
 MSR  C16   C15  C14  120.19  3.000
 MSR  H16   C16  C11  120.32  3.000
 MSR  H16   C16  C15  119.35  3.000
 MSR  C11   C16  C15  120.33  3.000
 MSR  N3    C11  C16  120.15  3.000
 MSR  N3    C11  C12  120.27  3.000
 MSR  C16   C11  C12  119.58  3.000
 MSR  C2    N3   C4   106.79  3.000
 MSR  C2    N3   C11  126.31  3.000
 MSR  C4    N3   C11  126.90  3.000
 MSR  H4    C4   C5   132.14  3.000
 MSR  H4    C4   N3   122.35  3.000
 MSR  C5    C4   N3   105.49  3.000
 MSR  H5    C5   NFE  121.99  3.000
 MSR  H5    C5   C4   127.68  3.000
 MSR  NFE   C5   C4   110.33  3.000
 MSR  C2    NFE  C5   105.49  3.000
 MSR  H2    C2   NFE  126.08  3.000
 MSR  H2    C2   N3   122.01  3.000
 MSR  NFE   C2   N3   111.90  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
 MSR  CONST_01  C15  C14  C13  C12    0.00  0.0  0
 MSR  CONST_02  C15  C16  C11  C12    0.00  0.0  0
 MSR  CONST_05  C16  C11  C12  C13    0.00  0.0  0
 MSR  CONST_06  N3   C11  C12  C13  180.00  0.0  0
 MSR  CONST_07  C16  C15  C14  C13    0.00  0.0  0
 MSR  CONST_08  C11  C12  C13  C14    0.00  0.0  0
 MSR  CONST_09  C11  C16  C15  C14    0.00  0.0  0
 MSR  CONST_10  N3   C11  C16  C15  180.00  0.0  0
 MSR  CONST_13  C5   C4   N3   C11  180.00  0.0  0
 MSR  CONST_14  NFE  C2   N3   C11  180.00  0.0  0
 MSR  CONST_15  NFE  C5   C4   N3     0.00  0.0  0
 MSR  CONST_16  C5   NFE  C2   N3     0.00  0.0  0
 MSR  CONST_17  NFE  C2   N3   C4     0.00  0.0  0
 MSR  CONST_18  C2   NFE  C5   C4     0.00  0.0  0
 MSR  CONST_19  C2   N3   C4   C5     0.00  0.0  0
 MSR  CONST_20  O17  C14  C13  C12  180.00  0.0  0
 MSR  CONST_21  C16  C15  C14  O17  180.00  0.0  0
 MSR  CONST_22  H16  C16  C11  C12  180.00  0.0  0
 MSR  CONST_23  H15  C15  C14  C13  180.00  0.0  0
 MSR  CONST_24  H12  C12  C13  C14  180.00  0.0  0
 MSR  CONST_25  H13  C13  C14  C15  180.00  0.0  0
 MSR  CONST_26  H4   C4   N3   C11    0.00  0.0  0
 MSR  CONST_27  H2   C2   N3   C11    0.00  0.0  0
 MSR  CONST_28  H5   C5   C4   N3   180.00  0.0  0

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
 MSR  plan-1  C11  0.020
 MSR  plan-1  N3   0.020
 MSR  plan-1  C4   0.020
 MSR  plan-1  C5   0.020
 MSR  plan-1  NFE  0.020
 MSR  plan-1  C2   0.020
 MSR  plan-1  H4   0.020
 MSR  plan-1  H5   0.020
 MSR  plan-1  H2   0.020
 MSR  plan-2  C12  0.020
 MSR  plan-2  C13  0.020
 MSR  plan-2  C14  0.020
 MSR  plan-2  O17  0.020
 MSR  plan-2  C15  0.020
 MSR  plan-2  C16  0.020
 MSR  plan-2  C11  0.020
 MSR  plan-2  N3   0.020
 MSR  plan-2  H12  0.020
 MSR  plan-2  H13  0.020
 MSR  plan-2  H15  0.020
 MSR  plan-2  H16  0.020

