# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 16:32:00 2022
#   Inital geometry file: a 101 line input string
#   Ligand name: [5-[1-(phenylmethyl)indazol-3-yl]furan-2-yl]methanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCc1oc(cc1)c2nn(Cc3ccccc3)c4ccccc24
#
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
 YC1  YC1  '[5-[1-(phenylmethyl)indazol-3-yl]furan-2-yl]methanol'  ligand  39  23  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_YC1
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
 YC1  C05  C  CR56  0   0.473   98.6085  103.3971  114.3760
 YC1  C06  C  CR56  0  -0.147   99.9583  103.0102  114.3195
 YC1  C07  C  CR5   0   0.179  100.6575  104.1182  114.8867
 YC1  C09  C  CR5   0   0.402  102.0786  104.2811  115.0784
 YC1  C10  C  CR16  0  -0.308   97.5765  102.5841  113.8951
 YC1  C11  C  CR6   0   0.114   97.1501  106.2765  113.8471
 YC1  C12  C  CR16  0  -0.356  100.3006  101.7685  113.7689
 YC1  C13  C  CR16  0  -0.263   97.9414  101.3690  113.3618
 YC1  C14  C  CR16  0  -0.261   99.2892  100.9622  113.2975
 YC1  C15  C  CR15  0  -0.409  103.1307  103.4217  114.9978
 YC1  C16  C  CR5   0   0.331  103.8636  105.4513  115.5490
 YC1  C17  C  CR16  0  -0.286   98.0471  107.2408  113.3919
 YC1  C18  C  CR16  0  -0.305   95.9928  106.0320  113.1170
 YC1  C19  C  CR15  0  -0.348  104.2905  104.1876  115.3078
 YC1  C20  C  CR16  0  -0.237   97.7900  107.9448  112.2255
 YC1  C21  C  CR16  0  -0.237   95.7312  106.7390  111.9492
 YC1  C22  C  CH2   0  -0.257  104.5746  106.7030  115.9005
 YC1  C23  C  CR16  0  -0.262   96.6304  107.6948  111.5002
 YC1  N03  N  NR5   0  -0.388   98.5842  104.6246  114.9536
 YC1  N04  N  N     0  -0.269   99.8096  105.0579  115.2445
 YC1  O01  O  O     0  -0.431  102.5206  105.5124  115.4098
 YC1  O02  O  OH1   0  -0.662  104.1578  107.1269  117.1801
 YC1  H1   H  HCH2  0   0.293   97.6681  106.1730  115.9357
 YC1  H2   H  HCH2  0   0.285   96.5840  104.9011  115.4015
 YC1  H3   H  HCR6  0   0.274   96.5395  102.8903  113.9361
 YC1  H4   H  HCR6  0   0.257  101.3303  101.4439  113.7050
 YC1  H5   H  HCR6  0   0.261   97.1746  100.7088  112.9784
 YC1  H6   H  HCR6  0   0.258   99.5286   99.9996  112.8658
 YC1  H7   H  HCR5  0   0.264  103.0929  102.3703  114.7660
 YC1  H8   H  HCR6  0   0.253   98.9517  107.4449  113.9527
 YC1  H9   H  HCR6  0   0.257   95.2869  105.2864  113.4638
 YC1  H10  H  HCR5  0   0.266  105.3104  103.8404  115.3488
 YC1  H11  H  HCR6  0   0.256   98.4931  108.6929  111.8827
 YC1  H12  H  HCR6  0   0.256   94.8253  106.5400  111.3913
 YC1  H13  H  HCH2  0   0.220  105.6498  106.4935  115.8583
 YC1  H14  H  HCH2  0   0.224  104.3704  107.4677  115.1402
 YC1  H15  H  HCR6  0   0.256   96.4290  108.2461  110.5907
 YC1  H16  H  HOH1  0   0.457  104.4802  108.0228  117.3164
 YC1  C08  C  CH2   0  -0.406   97.4453  105.5016  115.1067

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
 YC1  C21  C23  aromatic  1.387  0.020  1.387
 YC1  C21  C18  aromatic  1.390  0.020  1.390
 YC1  C23  C20  aromatic  1.390  0.020  1.390
 YC1  C18  C11  aromatic  1.390  0.020  1.390
 YC1  C20  C17  aromatic  1.387  0.020  1.387
 YC1  C13  C14  aromatic  1.409  0.020  1.409
 YC1  C13  C10  aromatic  1.376  0.020  1.376
 YC1  C14  C12  aromatic  1.377  0.020  1.377
 YC1  C10  C05  aromatic  1.399  0.020  1.399
 YC1  C11  C17  aromatic  1.393  0.020  1.393
 YC1  C11  C08  single    1.508  0.020  1.508
 YC1  C12  C06  aromatic  1.401  0.020  1.401
 YC1  C05  C06  aromatic  1.405  0.020  1.405
 YC1  C05  N03  aromatic  1.357  0.020  1.357
 YC1  C06  C07  aromatic  1.428  0.020  1.428
 YC1  N03  C08  single    1.446  0.020  1.446
 YC1  N03  N04  aromatic  1.332  0.020  1.332
 YC1  O01  C16  aromatic  1.352  0.020  1.352
 YC1  O01  C09  aromatic  1.349  0.020  1.349
 YC1  C22  C16  single    1.482  0.020  1.482
 YC1  C22  O02  single    1.411  0.020  1.411
 YC1  C07  C09  single    1.443  0.020  1.443
 YC1  C07  N04  aromatic  1.315  0.020  1.315
 YC1  C16  C19  aromatic  1.355  0.020  1.355
 YC1  C09  C15  aromatic  1.361  0.020  1.361
 YC1  C19  C15  aromatic  1.424  0.020  1.424
 YC1  C08  H1   single    0.970  0.020  1.090
 YC1  C08  H2   single    0.970  0.020  1.090
 YC1  C10  H3   single    0.930  0.020  1.080
 YC1  C12  H4   single    0.930  0.020  1.080
 YC1  C13  H5   single    0.930  0.020  1.080
 YC1  C14  H6   single    0.930  0.020  1.080
 YC1  C15  H7   single    0.930  0.020  1.080
 YC1  C17  H8   single    0.930  0.020  1.080
 YC1  C18  H9   single    0.930  0.020  1.080
 YC1  C19  H10  single    0.930  0.020  1.080
 YC1  C20  H11  single    0.930  0.020  1.080
 YC1  C21  H12  single    0.930  0.020  1.080
 YC1  C22  H13  single    0.970  0.020  1.090
 YC1  C22  H14  single    0.970  0.020  1.090
 YC1  C23  H15  single    0.930  0.020  1.080
 YC1  O02  H16  single    0.850  0.020  0.980

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
 YC1  N03  C05  C10  131.21  3.000
 YC1  N03  C05  C06  106.46  3.000
 YC1  C10  C05  C06  122.33  3.000
 YC1  C12  C06  C07  136.42  3.000
 YC1  C07  C06  C05  103.93  3.000
 YC1  C12  C06  C05  119.64  3.000
 YC1  N04  C07  C09  121.19  3.000
 YC1  N04  C07  C06  110.30  3.000
 YC1  C09  C07  C06  128.51  3.000
 YC1  O01  C09  C15  109.73  3.000
 YC1  C15  C09  C07  133.01  3.000
 YC1  O01  C09  C07  117.27  3.000
 YC1  H3   C10  C13  121.24  3.000
 YC1  H3   C10  C05  121.97  3.000
 YC1  C13  C10  C05  116.79  3.000
 YC1  C18  C11  C17  119.09  3.000
 YC1  C17  C11  C08  120.16  3.000
 YC1  C18  C11  C08  120.75  3.000
 YC1  H4   C12  C14  120.24  3.000
 YC1  H4   C12  C06  121.46  3.000
 YC1  C14  C12  C06  118.31  3.000
 YC1  H5   C13  C14  119.05  3.000
 YC1  H5   C13  C10  119.21  3.000
 YC1  C14  C13  C10  121.74  3.000
 YC1  H6   C14  C13  119.12  3.000
 YC1  H6   C14  C12  119.68  3.000
 YC1  C13  C14  C12  121.20  3.000
 YC1  H7   C15  C19  126.89  3.000
 YC1  H7   C15  C09  127.02  3.000
 YC1  C19  C15  C09  106.09  3.000
 YC1  O01  C16  C22  117.59  3.000
 YC1  C22  C16  C19  132.73  3.000
 YC1  O01  C16  C19  109.68  3.000
 YC1  H8   C17  C20  119.64  3.000
 YC1  H8   C17  C11  119.91  3.000
 YC1  C20  C17  C11  120.45  3.000
 YC1  H9   C18  C21  119.74  3.000
 YC1  H9   C18  C11  119.69  3.000
 YC1  C21  C18  C11  120.57  3.000
 YC1  H10  C19  C16  126.26  3.000
 YC1  H10  C19  C15  127.27  3.000
 YC1  C16  C19  C15  106.48  3.000
 YC1  H11  C20  C23  120.05  3.000
 YC1  H11  C20  C17  119.80  3.000
 YC1  C23  C20  C17  120.15  3.000
 YC1  H12  C21  C23  120.16  3.000
 YC1  H12  C21  C18  119.81  3.000
 YC1  C23  C21  C18  120.03  3.000
 YC1  H14  C22  H13  106.79  3.000
 YC1  H14  C22  O02  111.34  3.000
 YC1  H13  C22  O02  112.46  3.000
 YC1  H14  C22  C16  109.57  3.000
 YC1  H13  C22  C16  107.46  3.000
 YC1  O02  C22  C16  109.09  3.000
 YC1  H15  C23  C21  120.15  3.000
 YC1  H15  C23  C20  120.13  3.000
 YC1  C21  C23  C20  119.72  3.000
 YC1  N04  N03  C08  120.29  3.000
 YC1  N04  N03  C05  111.76  3.000
 YC1  C08  N03  C05  127.45  3.000
 YC1  N03  N04  C07  107.53  3.000
 YC1  C16  O01  C09  108.03  3.000
 YC1  H16  O02  C22  108.02  3.000
 YC1  H2   C08  H1   107.16  3.000
 YC1  H2   C08  N03  108.47  3.000
 YC1  H1   C08  N03  107.05  3.000
 YC1  H2   C08  C11  110.74  3.000
 YC1  H1   C08  C11  111.03  3.000
 YC1  N03  C08  C11  112.18  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
 YC1  CONST_01  C14  C13  C10  C05     0.00   0.0  0
 YC1  CONST_02  C14  C12  C06  C05     0.00   0.0  0
 YC1  CONST_03  C09  C07  C06  C05   180.00   0.0  0
 YC1  CONST_04  N04  C07  C06  C05     0.00   0.0  0
 YC1  CONST_05  C07  N04  N03  C05     0.00   0.0  0
 YC1  CONST_06  C13  C14  C12  C06     0.00   0.0  0
 YC1  CONST_07  C13  C10  C05  C06     0.00   0.0  0
 YC1  CONST_08  N04  N03  C05  C06     0.00   0.0  0
 YC1  CONST_09  O01  C09  C07  C06   180.00   0.0  0
 YC1  CONST_10  C15  C09  C07  C06     0.00   0.0  0
 YC1  CONST_11  N03  N04  C07  C06     0.00   0.0  0
 YC1  CONST_12  C14  C12  C06  C07   180.00   0.0  0
 YC1  CONST_13  C10  C05  C06  C07   180.00   0.0  0
 YC1  CONST_14  N03  C05  C06  C07     0.00   0.0  0
 YC1  CONST_15  C16  O01  C09  C07   180.00   0.0  0
 YC1  CONST_16  C19  C15  C09  C07   180.00   0.0  0
 YC1  CONST_17  C19  C16  O01  C09     0.00   0.0  0
 YC1  CONST_18  C12  C06  C07  C09     0.00   0.0  0
 YC1  CONST_19  N03  N04  C07  C09   180.00   0.0  0
 YC1  CONST_20  C16  C19  C15  C09     0.00   0.0  0
 YC1  CONST_21  C12  C14  C13  C10     0.00   0.0  0
 YC1  CONST_22  C12  C06  C05  C10     0.00   0.0  0
 YC1  CONST_23  N04  N03  C05  C10   180.00   0.0  0
 YC1  CONST_24  C23  C21  C18  C11     0.00   0.0  0
 YC1  CONST_25  C23  C20  C17  C11     0.00   0.0  0
 YC1  CONST_26  N03  C05  C06  C12   180.00   0.0  0
 YC1  CONST_27  N04  C07  C06  C12   180.00   0.0  0
 YC1  CONST_28  N03  C05  C10  C13   180.00   0.0  0
 YC1  CONST_29  C16  O01  C09  C15     0.00   0.0  0
 YC1  CONST_30  N04  C07  C09  C15   180.00   0.0  0
 YC1  CONST_31  O01  C16  C19  C15     0.00   0.0  0
 YC1  CONST_32  C21  C23  C20  C17     0.00   0.0  0
 YC1  CONST_33  C21  C18  C11  C17     0.00   0.0  0
 YC1  CONST_34  C20  C23  C21  C18     0.00   0.0  0
 YC1  CONST_35  C20  C17  C11  C18     0.00   0.0  0
 YC1  CONST_36  O01  C09  C15  C19     0.00   0.0  0
 YC1  CONST_37  O01  C09  C07  N04     0.00   0.0  0
 YC1  CONST_38  C08  N03  C05  C06   180.00   0.0  0
 YC1  CONST_39  C08  N03  N04  C07   180.00   0.0  0
 YC1  CONST_40  C21  C18  C11  C08   180.00   0.0  0
 YC1  CONST_41  C20  C17  C11  C08   180.00   0.0  0
 YC1  CONST_42  C10  C05  N03  C08     0.00   0.0  0
 YC1  CONST_43  C22  C16  O01  C09   180.00   0.0  0
 YC1  CONST_44  C22  C16  C19  C15   180.00   0.0  0
 YC1  CONST_45  H5   C13  C10  C05   180.00   0.0  0
 YC1  CONST_46  H4   C12  C06  C05   180.00   0.0  0
 YC1  CONST_47  H6   C14  C12  C06   180.00   0.0  0
 YC1  CONST_48  H3   C10  C05  C06   180.00   0.0  0
 YC1  CONST_49  H7   C15  C09  C07     0.00   0.0  0
 YC1  CONST_50  H10  C19  C15  C09   180.00   0.0  0
 YC1  CONST_51  H12  C21  C18  C11   180.00   0.0  0
 YC1  CONST_52  H11  C20  C17  C11   180.00   0.0  0
 YC1  CONST_53  H15  C23  C20  C17   180.00   0.0  0
 YC1  CONST_54  H9   C18  C11  C17   180.00   0.0  0
 YC1  CONST_55  H8   C17  C11  C18   180.00   0.0  0
 YC1  Var_01    C11  C08  N03  C05   -80.86  30.0  2
 YC1  Var_02    N03  C08  C11  C17   -67.09  30.0  2
 YC1  Var_03    O02  C22  C16  C19  -116.76  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
 YC1  plan-1  C07  0.020
 YC1  plan-1  C09  0.020
 YC1  plan-1  C15  0.020
 YC1  plan-1  C16  0.020
 YC1  plan-1  C19  0.020
 YC1  plan-1  C22  0.020
 YC1  plan-1  O01  0.020
 YC1  plan-1  H7   0.020
 YC1  plan-1  H10  0.020
 YC1  plan-2  C11  0.020
 YC1  plan-2  C17  0.020
 YC1  plan-2  C18  0.020
 YC1  plan-2  C20  0.020
 YC1  plan-2  C21  0.020
 YC1  plan-2  C23  0.020
 YC1  plan-2  H8   0.020
 YC1  plan-2  H9   0.020
 YC1  plan-2  H11  0.020
 YC1  plan-2  H12  0.020
 YC1  plan-2  H15  0.020
 YC1  plan-2  C08  0.020
 YC1  plan-3  C05  0.020
 YC1  plan-3  C06  0.020
 YC1  plan-3  C07  0.020
 YC1  plan-3  C09  0.020
 YC1  plan-3  C10  0.020
 YC1  plan-3  C12  0.020
 YC1  plan-3  C13  0.020
 YC1  plan-3  C14  0.020
 YC1  plan-3  N03  0.020
 YC1  plan-3  N04  0.020
 YC1  plan-3  H3   0.020
 YC1  plan-3  H4   0.020
 YC1  plan-3  H5   0.020
 YC1  plan-3  H6   0.020
 YC1  plan-3  C08  0.020

