# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 15:55:47 2020
#   Inital geometry file: a 122 line input string
#   Ligand name: N-[6-(4-hydroxyphenyl)-5-phenyl-1H-indazol-3-yl]butanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC(=O)Nc1n[nH]c2cc(c3ccc(O)cc3)c(cc12)c4ccccc4
#
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
 A27  A27  N-[6-(4-hydroxyphenyl)-5-phenyl-1H-indazol-3-yl]butanamide  ligand  49  28  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A27
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
 A27  C1    C  CR16  0  -0.243  -1.8539  -3.9406  -0.6520
 A27  C2    C  CR16  0  -0.298  -1.1798  -2.7293  -0.7357
 A27  C3    C  CR6   0   0.017  -1.4715  -1.6881   0.1441
 A27  C4    C  CR16  0  -0.277  -2.4524  -1.8903   1.1154
 A27  C5    C  CR16  0  -0.240  -3.1244  -3.0994   1.2018
 A27  C6    C  CR16  0  -0.268  -2.8301  -4.1292   0.3162
 A27  C12   C  CR6   0   0.055  -0.7206  -0.4129   0.0689
 A27  C13   C  CR6   0   0.067  -1.3885   0.8472  -0.0211
 A27  C14   C  CR16  0  -0.345  -0.6693   2.0278  -0.0325
 A27  C15   C  CR56  0   0.453   0.7239   1.9573   0.0365
 A27  C16   C  CR56  0  -0.125   1.3908   0.7275   0.1043
 A27  C17   C  CR16  0  -0.359   0.6589  -0.4612   0.1209
 A27  C20   C  CR6   0  -0.005  -2.8621   0.9321  -0.1309
 A27  C21   C  CR16  0  -0.263  -3.5667   0.2138  -1.0981
 A27  C22   C  CR16  0  -0.323  -4.9401   0.3192  -1.2148
 A27  C23   C  CR6   0   0.344  -5.6523   1.1504  -0.3508
 A27  C24   C  CR16  0  -0.373  -4.9655   1.8773   0.6167
 A27  C25   C  CR16  0  -0.280  -3.5868   1.7660   0.7162
 A27  O30   O  OH1   0  -0.631  -6.9900   1.2113  -0.4981
 A27  N31   N  NR15  0  -0.569   1.6846   2.9041   0.0309
 A27  N32   N  N     0  -0.251   2.9216   2.3835   0.1030
 A27  C33   C  CR5   0   0.439   2.7710   1.0857   0.1446
 A27  N34   N  NH1   0  -0.736   3.8081   0.1730   0.2360
 A27  C35   C  C     0   0.541   5.1259   0.3805  -0.0524
 A27  C36   C  CH2   0  -0.596   5.9801  -0.8529   0.1439
 A27  C37   C  CH2   0  -0.420   7.4469  -0.6529  -0.1996
 A27  C40   C  CH3   0  -0.665   8.2521  -1.9219   0.0431
 A27  O46   O  O     0  -0.453   5.5618   1.4509  -0.4230
 A27  H1    H  HCR6  0   0.254  -1.6178  -4.7352  -1.3482
 A27  H2    H  HCR6  0   0.251  -0.4285  -2.5872  -1.5031
 A27  H4    H  HCR6  0   0.249  -2.6862  -1.0979   1.8151
 A27  H5    H  HCR6  0   0.254  -3.8785  -3.2387   1.9659
 A27  H6    H  HCR6  0   0.254  -3.3571  -5.0723   0.3820
 A27  H14   H  HCR6  0   0.270  -1.1766   2.9796  -0.1246
 A27  H17   H  HCR6  0   0.254   1.1593  -1.4190   0.2045
 A27  H21   H  HCR6  0   0.253  -3.0344  -0.4317  -1.7851
 A27  H22   H  HCR6  0   0.262  -5.4668  -0.2377  -1.9796
 A27  H24   H  HCR6  0   0.270  -5.5027   2.5256   1.2999
 A27  H25   H  HCR6  0   0.256  -3.0703   2.3291   1.4842
 A27  HO30  H  HOH1  0   0.474  -7.3720   1.8235   0.1406
 A27  HN34  H  HNH1  0   0.421   3.5402  -0.7623   0.5006
 A27  H36   H  HCH2  0   0.270   5.8795  -1.1749   1.1861
 A27  H36A  H  HCH2  0   0.269   5.5608  -1.6693  -0.4541
 A27  H37   H  HCH2  0   0.226   7.5454  -0.3513  -1.2446
 A27  H37A  H  HCH2  0   0.227   7.8586   0.1632   0.3975
 A27  H40   H  HCH3  0   0.232   9.3014  -1.7780  -0.2152
 A27  H40A  H  HCH3  0   0.220   8.2076  -2.2258   1.0905
 A27  H40B  H  HCH3  0   0.220   7.8750  -2.7528  -0.5559
 A27  HN31  H  HNR5  0   0.417   1.5729   3.9030  -0.0151

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
 A27  C2   C1    aromatic  1.389  0.020  1.389
 A27  C6   C1    aromatic  1.388  0.020  1.388
 A27  C1   H1    single    0.930  0.020  1.080
 A27  C3   C2    aromatic  1.394  0.020  1.394
 A27  C2   H2    single    0.930  0.020  1.080
 A27  C12  C3    single    1.482  0.020  1.482
 A27  C4   C3    aromatic  1.395  0.020  1.395
 A27  C4   C5    aromatic  1.386  0.020  1.386
 A27  C4   H4    single    0.930  0.020  1.080
 A27  C5   C6    aromatic  1.390  0.020  1.390
 A27  C5   H5    single    0.930  0.020  1.080
 A27  C6   H6    single    0.930  0.020  1.080
 A27  C13  C12   aromatic  1.429  0.020  1.429
 A27  C12  C17   aromatic  1.381  0.020  1.381
 A27  C14  C13   aromatic  1.382  0.020  1.382
 A27  C20  C13   single    1.480  0.020  1.480
 A27  C14  C15   aromatic  1.397  0.020  1.397
 A27  C14  H14   single    0.930  0.020  1.080
 A27  N31  C15   aromatic  1.349  0.020  1.349
 A27  C15  C16   aromatic  1.401  0.020  1.401
 A27  C33  C16   aromatic  1.427  0.020  1.427
 A27  C16  C17   aromatic  1.396  0.020  1.396
 A27  C17  H17   single    0.930  0.020  1.080
 A27  C21  C20   aromatic  1.396  0.020  1.396
 A27  C20  C25   aromatic  1.392  0.020  1.392
 A27  C22  C21   aromatic  1.382  0.020  1.382
 A27  C21  H21   single    0.930  0.020  1.080
 A27  C22  C23   aromatic  1.394  0.020  1.394
 A27  C22  H22   single    0.930  0.020  1.080
 A27  O30  C23   single    1.347  0.020  1.347
 A27  C23  C24   aromatic  1.391  0.020  1.391
 A27  C24  C25   aromatic  1.387  0.020  1.387
 A27  C24  H24   single    0.930  0.020  1.080
 A27  C25  H25   single    0.930  0.020  1.080
 A27  O30  HO30  single    0.850  0.020  0.980
 A27  N31  N32   aromatic  1.344  0.020  1.344
 A27  N32  C33   aromatic  1.307  0.020  1.307
 A27  C33  N34   single    1.385  0.020  1.385
 A27  N34  C35   single    1.365  0.020  1.365
 A27  N34  HN34  single    0.860  0.020  1.020
 A27  C35  C36   single    1.513  0.020  1.513
 A27  C35  O46   double    1.214  0.020  1.214
 A27  C36  C37   single    1.520  0.020  1.520
 A27  C36  H36   single    0.970  0.020  1.090
 A27  C36  H36A  single    0.970  0.020  1.090
 A27  C37  C40   single    1.522  0.020  1.522
 A27  C37  H37   single    0.970  0.020  1.090
 A27  C37  H37A  single    0.970  0.020  1.090
 A27  C40  H40   single    0.970  0.020  1.090
 A27  C40  H40A  single    0.970  0.020  1.090
 A27  C40  H40B  single    0.970  0.020  1.090
 A27  N31  HN31  single    0.860  0.020  1.020

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
 A27  H1    C1   C6    120.16  3.000
 A27  H1    C1   C2    119.71  3.000
 A27  C6    C1   C2    120.14  3.000
 A27  H2    C2   C3    119.62  3.000
 A27  H2    C2   C1    119.59  3.000
 A27  C3    C2   C1    120.78  3.000
 A27  C12   C3   C4    121.08  3.000
 A27  C4    C3   C2    118.58  3.000
 A27  C12   C3   C2    120.31  3.000
 A27  H4    C4   C5    119.57  3.000
 A27  H4    C4   C3    119.72  3.000
 A27  C5    C4   C3    120.71  3.000
 A27  H5    C5   C6    120.13  3.000
 A27  H5    C5   C4    119.60  3.000
 A27  C6    C5   C4    120.27  3.000
 A27  H6    C6   C5    120.25  3.000
 A27  H6    C6   C1    120.22  3.000
 A27  C5    C6   C1    119.53  3.000
 A27  C17   C12  C13   120.00  3.000
 A27  C17   C12  C3    118.30  3.000
 A27  C13   C12  C3    121.68  3.000
 A27  C20   C13  C14   117.93  3.000
 A27  C20   C13  C12   121.37  3.000
 A27  C14   C13  C12   120.69  3.000
 A27  H14   C14  C15   121.07  3.000
 A27  H14   C14  C13   120.52  3.000
 A27  C15   C14  C13   118.39  3.000
 A27  N31   C15  C16   106.11  3.000
 A27  C16   C15  C14   121.44  3.000
 A27  N31   C15  C14   132.44  3.000
 A27  C33   C16  C17   136.12  3.000
 A27  C17   C16  C15   119.91  3.000
 A27  C33   C16  C15   103.98  3.000
 A27  H17   C17  C16   120.75  3.000
 A27  H17   C17  C12   119.66  3.000
 A27  C16   C17  C12   119.56  3.000
 A27  C25   C20  C21   117.85  3.000
 A27  C25   C20  C13   120.49  3.000
 A27  C21   C20  C13   121.64  3.000
 A27  H21   C21  C22   118.71  3.000
 A27  H21   C21  C20   119.90  3.000
 A27  C22   C21  C20   121.39  3.000
 A27  H22   C22  C23   119.72  3.000
 A27  H22   C22  C21   120.24  3.000
 A27  C23   C22  C21   120.03  3.000
 A27  O30   C23  C24   122.86  3.000
 A27  C24   C23  C22   119.35  3.000
 A27  O30   C23  C22   117.80  3.000
 A27  H24   C24  C25   119.69  3.000
 A27  H24   C24  C23   120.40  3.000
 A27  C25   C24  C23   119.91  3.000
 A27  H25   C25  C24   118.89  3.000
 A27  H25   C25  C20   119.64  3.000
 A27  C24   C25  C20   121.46  3.000
 A27  HO30  O30  C23   110.48  3.000
 A27  HN31  N31  N32   119.28  3.000
 A27  HN31  N31  C15   128.17  3.000
 A27  N32   N31  C15   112.55  3.000
 A27  C33   N32  N31   106.27  3.000
 A27  N34   C33  N32   124.77  3.000
 A27  N34   C33  C16   124.13  3.000
 A27  N32   C33  C16   111.10  3.000
 A27  HN34  N34  C35   116.94  3.000
 A27  HN34  N34  C33   115.46  3.000
 A27  C35   N34  C33   127.52  3.000
 A27  O46   C35  C36   123.77  3.000
 A27  O46   C35  N34   123.05  3.000
 A27  C36   C35  N34   113.19  3.000
 A27  H36A  C36  H36   105.38  3.000
 A27  H36A  C36  C37   110.13  3.000
 A27  H36   C36  C37   110.02  3.000
 A27  H36A  C36  C35   108.70  3.000
 A27  H36   C36  C35   108.13  3.000
 A27  C37   C36  C35   114.10  3.000
 A27  H37A  C37  H37   106.43  3.000
 A27  H37A  C37  C40   109.66  3.000
 A27  H37   C37  C40   109.58  3.000
 A27  H37A  C37  C36   109.80  3.000
 A27  H37   C37  C36   109.86  3.000
 A27  C40   C37  C36   111.40  3.000
 A27  H40B  C40  H40A  107.49  3.000
 A27  H40B  C40  H40   107.64  3.000
 A27  H40A  C40  H40   107.66  3.000
 A27  H40B  C40  C37   111.36  3.000
 A27  H40A  C40  C37   111.32  3.000
 A27  H40   C40  C37   111.18  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
 A27  CONST_01  C12   C3   C2   C1   180.00   0.0  0
 A27  CONST_02  C4    C3   C2   C1     0.00   0.0  0
 A27  CONST_03  C4    C5   C6   C1     0.00   0.0  0
 A27  CONST_04  C5    C6   C1   C2     0.00   0.0  0
 A27  CONST_07  C5    C4   C3   C2     0.00   0.0  0
 A27  CONST_08  C6    C1   C2   C3     0.00   0.0  0
 A27  CONST_09  C14   C13  C12  C3   180.00   0.0  0
 A27  CONST_10  C20   C13  C12  C3     0.00   0.0  0
 A27  CONST_11  C16   C17  C12  C3   180.00   0.0  0
 A27  CONST_12  C6    C5   C4   C3     0.00   0.0  0
 A27  CONST_15  C12   C3   C4   C5   180.00   0.0  0
 A27  CONST_16  C15   C14  C13  C12    0.00   0.0  0
 A27  CONST_19  C15   C16  C17  C12    0.00   0.0  0
 A27  CONST_20  C33   C16  C17  C12  180.00   0.0  0
 A27  CONST_21  C16   C17  C12  C13    0.00   0.0  0
 A27  CONST_22  N31   C15  C14  C13  180.00   0.0  0
 A27  CONST_23  C16   C15  C14  C13    0.00   0.0  0
 A27  CONST_24  C22   C21  C20  C13  180.00   0.0  0
 A27  CONST_25  C24   C25  C20  C13  180.00   0.0  0
 A27  CONST_26  C17   C12  C13  C14    0.00   0.0  0
 A27  CONST_29  N32   N31  C15  C14  180.00   0.0  0
 A27  CONST_30  C33   C16  C15  C14  180.00   0.0  0
 A27  CONST_31  C17   C16  C15  C14    0.00   0.0  0
 A27  CONST_32  C20   C13  C14  C15  180.00   0.0  0
 A27  CONST_33  C33   N32  N31  C15    0.00   0.0  0
 A27  CONST_34  N32   C33  C16  C15    0.00   0.0  0
 A27  CONST_35  N32   N31  C15  C16    0.00   0.0  0
 A27  CONST_36  N31   N32  C33  C16    0.00   0.0  0
 A27  CONST_37  C20   C13  C12  C17  180.00   0.0  0
 A27  CONST_38  N31   C15  C16  C17  180.00   0.0  0
 A27  CONST_39  N32   C33  C16  C17  180.00   0.0  0
 A27  CONST_40  C23   C22  C21  C20    0.00   0.0  0
 A27  CONST_41  C23   C24  C25  C20    0.00   0.0  0
 A27  CONST_42  C24   C25  C20  C21    0.00   0.0  0
 A27  CONST_43  C24   C23  C22  C21    0.00   0.0  0
 A27  CONST_44  C25   C20  C21  C22    0.00   0.0  0
 A27  CONST_45  C25   C24  C23  C22    0.00   0.0  0
 A27  CONST_46  C33   C16  C15  N31    0.00   0.0  0
 A27  CONST_47  N34   C33  C16  C15  180.00   0.0  0
 A27  CONST_48  N34   C33  C16  C17    0.00   0.0  0
 A27  CONST_49  O30   C23  C22  C21  180.00   0.0  0
 A27  CONST_50  O30   C23  C24  C25  180.00   0.0  0
 A27  CONST_51  N34   C33  N32  N31  180.00   0.0  0
 A27  CONST_52  H5    C5   C6   C1   180.00   0.0  0
 A27  CONST_53  H6    C6   C1   C2   180.00   0.0  0
 A27  CONST_54  H4    C4   C3   C2   180.00   0.0  0
 A27  CONST_55  H1    C1   C2   C3   180.00   0.0  0
 A27  CONST_56  H17   C17  C12  C3     0.00   0.0  0
 A27  CONST_57  H2    C2   C3   C4   180.00   0.0  0
 A27  CONST_58  H14   C14  C13  C12  180.00   0.0  0
 A27  CONST_59  H21   C21  C20  C13    0.00   0.0  0
 A27  CONST_60  H25   C25  C20  C13    0.00   0.0  0
 A27  CONST_61  HN31  N31  C15  C14    0.00   0.0  0
 A27  CONST_62  H22   C22  C21  C20  180.00   0.0  0
 A27  CONST_63  H24   C24  C25  C20  180.00   0.0  0
 A27  CONST_66  HN34  N34  C33  C16    0.00   0.0  0
 A27  CONST_67  C36   C35  N34  C33  180.00   0.0  0
 A27  CONST_68  O46   C35  N34  C33    0.00   0.0  0
 A27  Var_01    C37   C36  C35  N34  178.78  30.0  3
 A27  Var_02    C40   C37  C36  C35  178.99  30.0  3
 A27  Var_03    H40   C40  C37  C36  179.34  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
 A27  plan-1  C1    0.020
 A27  plan-1  C2    0.020
 A27  plan-1  C3    0.020
 A27  plan-1  C4    0.020
 A27  plan-1  C5    0.020
 A27  plan-1  C6    0.020
 A27  plan-1  C12   0.020
 A27  plan-1  H1    0.020
 A27  plan-1  H2    0.020
 A27  plan-1  H4    0.020
 A27  plan-1  H5    0.020
 A27  plan-1  H6    0.020
 A27  plan-2  C13   0.020
 A27  plan-2  C20   0.020
 A27  plan-2  C21   0.020
 A27  plan-2  C22   0.020
 A27  plan-2  C23   0.020
 A27  plan-2  C24   0.020
 A27  plan-2  C25   0.020
 A27  plan-2  O30   0.020
 A27  plan-2  H21   0.020
 A27  plan-2  H22   0.020
 A27  plan-2  H24   0.020
 A27  plan-2  H25   0.020
 A27  plan-3  C3    0.020
 A27  plan-3  C12   0.020
 A27  plan-3  C13   0.020
 A27  plan-3  C14   0.020
 A27  plan-3  C15   0.020
 A27  plan-3  C16   0.020
 A27  plan-3  C17   0.020
 A27  plan-3  C20   0.020
 A27  plan-3  N31   0.020
 A27  plan-3  N32   0.020
 A27  plan-3  C33   0.020
 A27  plan-3  N34   0.020
 A27  plan-3  H14   0.020
 A27  plan-3  H17   0.020
 A27  plan-3  HN31  0.020
 A27  plan-4  C33   0.020
 A27  plan-4  N34   0.020
 A27  plan-4  C35   0.020
 A27  plan-4  C36   0.020
 A27  plan-4  O46   0.020
 A27  plan-4  HN34  0.020

