# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 08:56:03 2020
#   Inital geometry file: a 111 line input string
#   Ligand name: 4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1H-pyrazol-5-yl]-6-ethylbenzene-1,3-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1cc(c(O)cc1O)c2[nH]nc(C)c2c3ccc4OCCOc4c3
#
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
 CT5  CT5  4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1H-pyrazol-5-yl]-6-ethylbenzene-1,3-diol  ligand  46  26  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CT5
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
 CT5  C15   C  CR16  0  -0.410  -0.6996  -0.3680  -2.6019
 CT5  C12   C  CR6   0   0.345   0.2973  -0.1703  -3.5455
 CT5  O17   O  O2    0  -0.471   0.2005  -0.8243  -4.7309
 CT5  O18   O  O2    0  -0.469   2.3771   0.8842  -4.1427
 CT5  C16   C  CR6   0   0.305   1.3680   0.6781  -3.2591
 CT5  C22   C  CR16  0  -0.321   1.4066   1.3323  -2.0355
 CT5  C20   C  CR16  0  -0.304   0.4006   1.1457  -1.1061
 CT5  C8    C  CR6   0   0.021  -0.6642   0.2811  -1.3706
 CT5  C4    C  CR5   0  -0.225  -1.7235   0.0667  -0.3805
 CT5  C1    C  CR5   0   0.244  -3.1281   0.0575  -0.5854
 CT5  C7    C  CH3   0  -0.735  -3.8712   0.2191  -1.8661
 CT5  N5    N  N     0  -0.236  -3.7684  -0.0855   0.5566
 CT5  C2    C  CR5   0   0.403  -1.5703  -0.0916   0.9891
 CT5  N3    N  NR15  0  -0.498  -2.8222  -0.1753   1.4817
 CT5  C6    C  CR6   0  -0.103  -0.3899  -0.1618   1.8489
 CT5  C10   C  CR16  0  -0.329  -0.2743   0.6720   2.9635
 CT5  C14   C  CR6   0   0.047   0.8034   0.6473   3.8288
 CT5  C26   C  CH2   0  -0.483   0.8658   1.5474   5.0314
 CT5  C27   C  CH3   0  -0.639   0.5293   0.8253   6.3350
 CT5  C13   C  CR6   0   0.356   1.8239  -0.2688   3.5430
 CT5  C17   C  CH2   0  -0.207   1.0457  -0.3146  -5.7404
 CT5  O25   O  OH1   0  -0.604   2.8833  -0.2911   4.3760
 CT5  C11   C  CR16  0  -0.447   1.7421  -1.1129   2.4463
 CT5  C18   C  CH2   0  -0.208   2.4310  -0.0627  -5.1885
 CT5  C9    C  CR6   0   0.330   0.6407  -1.0730   1.5989
 CT5  O24   O  OH1   0  -0.595   0.6300  -1.9451   0.5805
 CT5  H15   H  HCR6  0   0.237  -1.5008  -1.0559  -2.8416
 CT5  H22   H  HCR6  0   0.248   2.2336   1.9972  -1.8222
 CT5  H20   H  HCR6  0   0.240   0.4450   1.6764  -0.1645
 CT5  H7C1  H  HCH3  0   0.236  -3.4183   0.9877  -2.4923
 CT5  H7C2  H  HCH3  0   0.230  -3.8849  -0.7042  -2.4476
 CT5  H7C3  H  HCH3  0   0.253  -4.9050   0.4971  -1.6706
 CT5  H3    H  HNR5  0   0.383  -3.0778  -0.3501   2.4386
 CT5  H10   H  HCR6  0   0.221  -1.0609   1.3960   3.1463
 CT5  H261  H  HCH2  0   0.221   0.1639   2.3718   4.8865
 CT5  H262  H  HCH2  0   0.238   1.8545   2.0043   5.1132
 CT5  H271  H  HCH3  0   0.219   0.5618   1.5127   7.1809
 CT5  H272  H  HCH3  0   0.212  -0.4707   0.3923   6.2951
 CT5  H273  H  HCH3  0   0.232   1.2334   0.0191   6.5358
 CT5  H171  H  HCH2  0   0.226   0.6308   0.6127  -6.1529
 CT5  H172  H  HCH2  0   0.233   1.0793  -1.0566  -6.5380
 CT5  H25   H  HOH1  0   0.442   3.5301  -0.9357   4.0773
 CT5  H11   H  HCR6  0   0.236   2.5294  -1.8283   2.2336
 CT5  H181  H  HCH2  0   0.233   3.0829   0.3465  -5.9608
 CT5  H182  H  HCH2  0   0.227   2.8721  -1.0012  -4.8319
 CT5  H24   H  HOH1  0   0.463  -0.1660  -1.8420   0.0465

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
 CT5  C15  C12   aromatic  1.387  0.020  1.387
 CT5  C15  C8    aromatic  1.392  0.020  1.392
 CT5  C15  H15   single    0.930  0.020  1.080
 CT5  C12  O17   single    1.357  0.020  1.357
 CT5  C12  C16   aromatic  1.396  0.020  1.396
 CT5  O17  C17   single    1.412  0.020  1.412
 CT5  O18  C16   single    1.357  0.020  1.357
 CT5  O18  C18   single    1.412  0.020  1.412
 CT5  C16  C22   aromatic  1.388  0.020  1.388
 CT5  C22  C20   aromatic  1.382  0.020  1.382
 CT5  C22  H22   single    0.930  0.020  1.080
 CT5  C20  C8    aromatic  1.397  0.020  1.397
 CT5  C20  H20   single    0.930  0.020  1.080
 CT5  C8   C4    single    1.466  0.020  1.466
 CT5  C4   C1    aromatic  1.419  0.020  1.419
 CT5  C4   C2    aromatic  1.387  0.020  1.387
 CT5  C1   C7    single    1.489  0.020  1.489
 CT5  C1   N5    aromatic  1.317  0.020  1.317
 CT5  C7   H7C1  single    0.970  0.020  1.090
 CT5  C7   H7C2  single    0.970  0.020  1.090
 CT5  C7   H7C3  single    0.970  0.020  1.090
 CT5  N5   N3    aromatic  1.326  0.020  1.326
 CT5  C2   N3    aromatic  1.348  0.020  1.348
 CT5  C2   C6    single    1.462  0.020  1.462
 CT5  N3   H3    single    0.860  0.020  1.020
 CT5  C6   C10   aromatic  1.397  0.020  1.397
 CT5  C6   C9    aromatic  1.398  0.020  1.398
 CT5  C10  C14   aromatic  1.382  0.020  1.382
 CT5  C10  H10   single    0.930  0.020  1.080
 CT5  C14  C26   single    1.503  0.020  1.503
 CT5  C14  C13   aromatic  1.401  0.020  1.401
 CT5  C26  C27   single    1.528  0.020  1.528
 CT5  C26  H261  single    0.970  0.020  1.090
 CT5  C26  H262  single    0.970  0.020  1.090
 CT5  C27  H271  single    0.970  0.020  1.090
 CT5  C27  H272  single    0.970  0.020  1.090
 CT5  C27  H273  single    0.970  0.020  1.090
 CT5  C13  O25   single    1.348  0.020  1.348
 CT5  C13  C11   aromatic  1.386  0.020  1.386
 CT5  C17  C18   single    1.512  0.020  1.512
 CT5  C17  H171  single    0.970  0.020  1.090
 CT5  C17  H172  single    0.970  0.020  1.090
 CT5  O25  H25   single    0.850  0.020  0.980
 CT5  C11  C9    aromatic  1.390  0.020  1.390
 CT5  C11  H11   single    0.930  0.020  1.080
 CT5  C18  H181  single    0.970  0.020  1.090
 CT5  C18  H182  single    0.970  0.020  1.090
 CT5  C9   O24   single    1.341  0.020  1.341
 CT5  O24  H24   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
 CT5  H15   C15  C8    120.71  3.000
 CT5  H15   C15  C12   118.16  3.000
 CT5  C8    C15  C12   121.13  3.000
 CT5  C16   C12  O17   121.79  3.000
 CT5  C16   C12  C15   119.90  3.000
 CT5  O17   C12  C15   118.31  3.000
 CT5  C17   O17  C12   114.07  3.000
 CT5  C18   O18  C16   114.13  3.000
 CT5  C22   C16  O18   118.80  3.000
 CT5  C22   C16  C12   119.25  3.000
 CT5  O18   C16  C12   121.95  3.000
 CT5  H22   C22  C20   120.43  3.000
 CT5  H22   C22  C16   118.98  3.000
 CT5  C20   C22  C16   120.59  3.000
 CT5  H20   C20  C8    119.99  3.000
 CT5  H20   C20  C22   119.28  3.000
 CT5  C8    C20  C22   120.73  3.000
 CT5  C4    C8   C20   120.90  3.000
 CT5  C4    C8   C15   120.72  3.000
 CT5  C20   C8   C15   118.39  3.000
 CT5  C2    C4   C1    104.54  3.000
 CT5  C2    C4   C8    127.14  3.000
 CT5  C1    C4   C8    128.21  3.000
 CT5  N5    C1   C7    120.98  3.000
 CT5  N5    C1   C4    110.89  3.000
 CT5  C7    C1   C4    128.11  3.000
 CT5  H7C3  C7   H7C2  107.46  3.000
 CT5  H7C3  C7   H7C1  108.53  3.000
 CT5  H7C2  C7   H7C1  107.19  3.000
 CT5  H7C3  C7   C1    110.32  3.000
 CT5  H7C2  C7   C1    111.88  3.000
 CT5  H7C1  C7   C1    111.30  3.000
 CT5  N3    N5   C1    105.38  3.000
 CT5  C6    C2   N3    122.14  3.000
 CT5  C6    C2   C4    132.48  3.000
 CT5  N3    C2   C4    105.38  3.000
 CT5  H3    N3   C2    126.48  3.000
 CT5  H3    N3   N5    119.61  3.000
 CT5  C2    N3   N5    113.80  3.000
 CT5  C9    C6   C10   118.08  3.000
 CT5  C9    C6   C2    121.42  3.000
 CT5  C10   C6   C2    120.49  3.000
 CT5  H10   C10  C14   118.15  3.000
 CT5  H10   C10  C6    118.23  3.000
 CT5  C14   C10  C6    123.60  3.000
 CT5  C13   C14  C26   121.63  3.000
 CT5  C13   C14  C10   116.87  3.000
 CT5  C26   C14  C10   121.49  3.000
 CT5  H262  C26  H261  106.02  3.000
 CT5  H262  C26  C27   109.46  3.000
 CT5  H261  C26  C27   109.17  3.000
 CT5  H262  C26  C14   110.36  3.000
 CT5  H261  C26  C14   108.61  3.000
 CT5  C27   C26  C14   112.98  3.000
 CT5  H273  C27  H272  107.80  3.000
 CT5  H273  C27  H271  107.72  3.000
 CT5  H272  C27  H271  107.82  3.000
 CT5  H273  C27  C26   111.40  3.000
 CT5  H272  C27  C26   111.00  3.000
 CT5  H271  C27  C26   110.94  3.000
 CT5  C11   C13  O25   121.68  3.000
 CT5  C11   C13  C14   121.11  3.000
 CT5  O25   C13  C14   117.21  3.000
 CT5  H172  C17  H171  108.19  3.000
 CT5  H172  C17  C18   110.62  3.000
 CT5  H171  C17  C18   110.06  3.000
 CT5  H172  C17  O17   107.21  3.000
 CT5  H171  C17  O17   110.35  3.000
 CT5  C18   C17  O17   110.34  3.000
 CT5  H25   O25  C13   110.37  3.000
 CT5  H11   C11  C9    118.32  3.000
 CT5  H11   C11  C13   120.92  3.000
 CT5  C9    C11  C13   120.76  3.000
 CT5  H182  C18  H181  108.12  3.000
 CT5  H182  C18  C17   110.16  3.000
 CT5  H181  C18  C17   110.59  3.000
 CT5  H182  C18  O18   110.39  3.000
 CT5  H181  C18  O18   107.20  3.000
 CT5  C17   C18  O18   110.30  3.000
 CT5  O24   C9   C11   116.78  3.000
 CT5  O24   C9   C6    123.63  3.000
 CT5  C11   C9   C6    119.58  3.000
 CT5  H24   O24  C9    110.96  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
 CT5  CONST_01  C22   C16  C12  C15     0.00   0.0  0
 CT5  CONST_02  C22   C20  C8   C15     0.00   0.0  0
 CT5  CONST_05  C20   C8   C15  C12     0.00   0.0  0
 CT5  CONST_06  C4    C8   C15  C12   180.00   0.0  0
 CT5  CONST_07  C20   C22  C16  C12     0.00   0.0  0
 CT5  CONST_08  C8    C15  C12  C16     0.00   0.0  0
 CT5  CONST_09  C8    C20  C22  C16     0.00   0.0  0
 CT5  CONST_10  C4    C8   C20  C22   180.00   0.0  0
 CT5  CONST_13  N5    C1   C4   C8    180.00   0.0  0
 CT5  CONST_14  N3    C2   C4   C8    180.00   0.0  0
 CT5  CONST_15  C6    C2   C4   C8      0.00   0.0  0
 CT5  CONST_16  N3    N5   C1   C4      0.00   0.0  0
 CT5  CONST_17  N5    N3   C2   C4      0.00   0.0  0
 CT5  CONST_20  N3    C2   C4   C1      0.00   0.0  0
 CT5  CONST_21  C6    C2   C4   C1    180.00   0.0  0
 CT5  CONST_22  C2    N3   N5   C1      0.00   0.0  0
 CT5  CONST_23  C2    C4   C1   N5      0.00   0.0  0
 CT5  CONST_24  C6    C2   N3   N5    180.00   0.0  0
 CT5  CONST_25  C14   C10  C6   C2    180.00   0.0  0
 CT5  CONST_26  C11   C9   C6   C2    180.00   0.0  0
 CT5  CONST_29  C13   C14  C10  C6      0.00   0.0  0
 CT5  CONST_30  C13   C11  C9   C6      0.00   0.0  0
 CT5  CONST_31  C11   C9   C6   C10     0.00   0.0  0
 CT5  CONST_32  C11   C13  C14  C10     0.00   0.0  0
 CT5  CONST_33  C9    C6   C10  C14     0.00   0.0  0
 CT5  CONST_34  C9    C11  C13  C14     0.00   0.0  0
 CT5  CONST_35  C7    C1   C4   C8      0.00   0.0  0
 CT5  CONST_36  C2    C4   C1   C7    180.00   0.0  0
 CT5  CONST_37  N3    N5   C1   C7    180.00   0.0  0
 CT5  CONST_38  O24   C9   C6   C2      0.00   0.0  0
 CT5  CONST_39  C26   C14  C10  C6    180.00   0.0  0
 CT5  CONST_40  O24   C9   C6   C10   180.00   0.0  0
 CT5  CONST_41  O25   C13  C14  C10   180.00   0.0  0
 CT5  CONST_42  C11   C13  C14  C26   180.00   0.0  0
 CT5  CONST_43  O24   C9   C11  C13   180.00   0.0  0
 CT5  CONST_44  C9    C11  C13  O25   180.00   0.0  0
 CT5  CONST_45  H20   C20  C8   C15   180.00   0.0  0
 CT5  CONST_46  H22   C22  C16  C12   180.00   0.0  0
 CT5  CONST_47  H15   C15  C12  O17     0.00   0.0  0
 CT5  CONST_48  H3    N3   C2   C4    180.00   0.0  0
 CT5  CONST_49  H10   C10  C6   C2      0.00   0.0  0
 CT5  CONST_50  H11   C11  C9   C6    180.00   0.0  0
 CT5  Var_01    C18   C17  O17  C12    44.94  30.0  1
 CT5  Var_02    O18   C18  C17  O17   -60.65  30.0  1
 CT5  Var_03    C17   C18  O18  C16    44.47  30.0  1
 CT5  Var_04    C27   C26  C14  C10   102.28  30.0  2
 CT5  Var_05    H7C1  C7   C1   C4    -40.57  30.0  2
 CT5  Var_06    H271  C27  C26  C14  -178.68  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
 CT5  plan-1  C8   0.020
 CT5  plan-1  C4   0.020
 CT5  plan-1  C1   0.020
 CT5  plan-1  C7   0.020
 CT5  plan-1  N5   0.020
 CT5  plan-1  C2   0.020
 CT5  plan-1  N3   0.020
 CT5  plan-1  C6   0.020
 CT5  plan-1  H3   0.020
 CT5  plan-2  C2   0.020
 CT5  plan-2  C6   0.020
 CT5  plan-2  C10  0.020
 CT5  plan-2  C14  0.020
 CT5  plan-2  C26  0.020
 CT5  plan-2  C13  0.020
 CT5  plan-2  O25  0.020
 CT5  plan-2  C11  0.020
 CT5  plan-2  C9   0.020
 CT5  plan-2  O24  0.020
 CT5  plan-2  H10  0.020
 CT5  plan-2  H11  0.020
 CT5  plan-3  C15  0.020
 CT5  plan-3  C12  0.020
 CT5  plan-3  O17  0.020
 CT5  plan-3  O18  0.020
 CT5  plan-3  C16  0.020
 CT5  plan-3  C22  0.020
 CT5  plan-3  C20  0.020
 CT5  plan-3  C8   0.020
 CT5  plan-3  C4   0.020
 CT5  plan-3  H15  0.020
 CT5  plan-3  H22  0.020
 CT5  plan-3  H20  0.020

