# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 06:53:11 2020
#   Inital geometry file: a 99 line input string
#   Ligand name: 5-[3-(quinolin-3-yl)-2H-indazol-5-yl]-1,3-thiazol-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1sc(cn1)c2ccc3n[nH]c(c4cnc5ccccc5c4)c3c2
#
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
 3U5  3U5  5-[3-(quinolin-3-yl)-2H-indazol-5-yl]-1,3-thiazol-2-amine  ligand  38  25  .  2021-08-04  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3U5
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
 3U5  C12  C  CR16  0  -0.240   3.3028   0.7725  -0.4765
 3U5  C11  C  CR66  0   0.095   4.2576  -0.2553  -0.3535
 3U5  C16  C  CR16  0  -0.310   5.5267  -0.1954  -0.9731
 3U5  C15  C  CR16  0  -0.252   6.4126  -1.2273  -0.8262
 3U5  C14  C  CR16  0  -0.257   6.0683  -2.3596  -0.0572
 3U5  C13  C  CR16  0  -0.288   4.8448  -2.4443   0.5510
 3U5  C10  C  CR66  0   0.207   3.9113  -1.3937   0.4158
 3U5  N3   N  N     0  -0.419   2.7083  -1.5019   1.0306
 3U5  C9   C  CR16  0  -0.124   1.8532  -0.5293   0.9060
 3U5  C8   C  CR6   0  -0.029   2.0880   0.6522   0.1526
 3U5  C7   C  CR5   0   0.412   1.0661   1.6835   0.0839
 3U5  C2   C  CR56  0  -0.111  -0.3318   1.6237   0.0479
 3U5  C3   C  CR16  0  -0.441  -1.2881   0.5886   0.0422
 3U5  N2   N  NR15  0  -0.488   1.3552   2.9949   0.0208
 3U5  N1   N  N     0  -0.289   0.3144   3.8052  -0.0463
 3U5  C1   C  CR56  0   0.224  -0.7356   2.9831  -0.0346
 3U5  C6   C  CR16  0  -0.275  -2.1101   3.3102  -0.0973
 3U5  C5   C  CR16  0  -0.336  -3.0135   2.2924  -0.0829
 3U5  C4   C  CR6   0   0.167  -2.6239   0.9132  -0.0182
 3U5  C17  C  CR5   0  -0.280  -3.6614  -0.1081  -0.0184
 3U5  S1   S  S2    0   0.150  -3.2893  -1.8112   0.1026
 3U5  C19  C  CR15  0  -0.052  -5.0142   0.0203  -0.0997
 3U5  N4   N  N     0  -0.429  -5.7574  -1.1218  -0.0754
 3U5  C18  C  CR5   0   0.300  -4.9930  -2.1676   0.0279
 3U5  N5   N  NH2   0  -0.816  -5.4390  -3.4353   0.1324
 3U5  H1   H  HCR6  0   0.273   3.5387   1.6387  -1.0843
 3U5  H2   H  HCR6  0   0.265   5.7864   0.6756  -1.5619
 3U5  H3   H  HCR6  0   0.267   7.3841  -1.1801  -1.3002
 3U5  H4   H  HCR6  0   0.268   6.7824  -3.1653   0.0506
 3U5  H5   H  HCR6  0   0.265   4.5706  -3.3079   1.1434
 3U5  H6   H  HCR6  0   0.263   0.9125  -0.6414   1.4364
 3U5  H7   H  HCR6  0   0.243  -0.9657  -0.4455   0.0758
 3U5  H8   H  HNR5  0   0.433   2.2814   3.3967   0.0630
 3U5  H9   H  HCR6  0   0.265  -2.4322   4.3416  -0.1558
 3U5  H10  H  HCR6  0   0.257  -4.0660   2.5376  -0.1273
 3U5  H11  H  HCR5  0   0.270  -5.5312   0.9658  -0.1889
 3U5  H12  H  HNH2  0   0.409  -4.8187  -4.1968  -0.0861
 3U5  H13  H  HNH2  0   0.405  -6.4034  -3.5919  -0.1140

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
 3U5  C14  C13  aromatic  1.369  0.020  1.369
 3U5  C14  C15  aromatic  1.411  0.020  1.411
 3U5  C13  C10  aromatic  1.412  0.020  1.412
 3U5  C15  C16  aromatic  1.368  0.020  1.368
 3U5  C10  N3   aromatic  1.355  0.020  1.355
 3U5  C10  C11  aromatic  1.417  0.020  1.417
 3U5  C16  C11  aromatic  1.414  0.020  1.414
 3U5  N3   C9   aromatic  1.301  0.020  1.301
 3U5  C11  C12  aromatic  1.408  0.020  1.408
 3U5  C9   C8   aromatic  1.421  0.020  1.421
 3U5  N5   C18  single    1.348  0.020  1.348
 3U5  C12  C8   aromatic  1.373  0.020  1.373
 3U5  C8   C7   single    1.453  0.020  1.453
 3U5  S1   C18  aromatic  1.742  0.020  1.742
 3U5  S1   C17  aromatic  1.747  0.020  1.747
 3U5  C18  N4   aromatic  1.300  0.020  1.300
 3U5  C7   C2   aromatic  1.400  0.020  1.400
 3U5  C7   N2   aromatic  1.344  0.020  1.344
 3U5  C3   C2   aromatic  1.409  0.020  1.409
 3U5  C3   C4   aromatic  1.376  0.020  1.376
 3U5  N4   C19  aromatic  1.363  0.020  1.363
 3U5  C17  C4   single    1.456  0.020  1.456
 3U5  C17  C19  aromatic  1.361  0.020  1.361
 3U5  C2   C1   aromatic  1.420  0.020  1.420
 3U5  C4   C5   aromatic  1.435  0.020  1.435
 3U5  N2   N1   aromatic  1.321  0.020  1.321
 3U5  C1   N1   aromatic  1.334  0.020  1.334
 3U5  C1   C6   aromatic  1.414  0.020  1.414
 3U5  C5   C6   aromatic  1.361  0.020  1.361
 3U5  C12  H1   single    0.930  0.020  1.080
 3U5  C16  H2   single    0.930  0.020  1.080
 3U5  C15  H3   single    0.930  0.020  1.080
 3U5  C14  H4   single    0.930  0.020  1.080
 3U5  C13  H5   single    0.930  0.020  1.080
 3U5  C9   H6   single    0.930  0.020  1.080
 3U5  C3   H7   single    0.930  0.020  1.080
 3U5  N2   H8   single    0.860  0.020  1.020
 3U5  C6   H9   single    0.930  0.020  1.080
 3U5  C5   H10  single    0.930  0.020  1.080
 3U5  C19  H11  single    0.930  0.020  1.080
 3U5  N5   H12  single    0.890  0.020  1.040
 3U5  N5   H13  single    0.890  0.020  1.040

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
 3U5  H1   C12  C8   121.28  3.000
 3U5  H1   C12  C11  118.98  3.000
 3U5  C8   C12  C11  119.72  3.000
 3U5  C10  C11  C16  119.44  3.000
 3U5  C16  C11  C12  122.65  3.000
 3U5  C10  C11  C12  117.91  3.000
 3U5  H2   C16  C15  120.66  3.000
 3U5  H2   C16  C11  119.18  3.000
 3U5  C15  C16  C11  120.16  3.000
 3U5  H3   C15  C14  119.53  3.000
 3U5  H3   C15  C16  120.10  3.000
 3U5  C14  C15  C16  120.38  3.000
 3U5  H4   C14  C13  119.97  3.000
 3U5  H4   C14  C15  119.39  3.000
 3U5  C13  C14  C15  120.65  3.000
 3U5  H5   C13  C10  118.60  3.000
 3U5  H5   C13  C14  121.25  3.000
 3U5  C10  C13  C14  120.15  3.000
 3U5  N3   C10  C13  118.95  3.000
 3U5  N3   C10  C11  121.83  3.000
 3U5  C13  C10  C11  119.22  3.000
 3U5  C9   N3   C10  118.70  3.000
 3U5  H6   C9   C8   119.21  3.000
 3U5  H6   C9   N3   116.46  3.000
 3U5  C8   C9   N3   124.32  3.000
 3U5  C7   C8   C9   119.93  3.000
 3U5  C7   C8   C12  122.55  3.000
 3U5  C9   C8   C12  117.51  3.000
 3U5  N2   C7   C2   104.78  3.000
 3U5  N2   C7   C8   122.91  3.000
 3U5  C2   C7   C8   132.30  3.000
 3U5  C1   C2   C3   120.65  3.000
 3U5  C1   C2   C7   104.15  3.000
 3U5  C3   C2   C7   135.17  3.000
 3U5  H7   C3   C4   121.02  3.000
 3U5  H7   C3   C2   119.93  3.000
 3U5  C4   C3   C2   119.05  3.000
 3U5  H8   N2   N1   118.72  3.000
 3U5  H8   N2   C7   125.65  3.000
 3U5  N1   N2   C7   115.56  3.000
 3U5  C1   N1   N2   103.99  3.000
 3U5  C6   C1   N1   128.48  3.000
 3U5  C6   C1   C2   120.01  3.000
 3U5  N1   C1   C2   111.51  3.000
 3U5  H9   C6   C5   121.05  3.000
 3U5  H9   C6   C1   120.81  3.000
 3U5  C5   C6   C1   118.14  3.000
 3U5  H10  C5   C4   118.95  3.000
 3U5  H10  C5   C6   118.43  3.000
 3U5  C4   C5   C6   122.63  3.000
 3U5  C17  C4   C5   118.75  3.000
 3U5  C5   C4   C3   119.50  3.000
 3U5  C17  C4   C3   121.76  3.000
 3U5  C19  C17  S1   107.92  3.000
 3U5  C19  C17  C4   129.94  3.000
 3U5  S1   C17  C4   122.13  3.000
 3U5  C18  S1   C17   89.32  3.000
 3U5  H11  C19  N4   118.26  3.000
 3U5  H11  C19  C17  124.24  3.000
 3U5  N4   C19  C17  117.51  3.000
 3U5  C18  N4   C19  110.80  3.000
 3U5  N5   C18  N4   124.64  3.000
 3U5  N4   C18  S1   114.46  3.000
 3U5  N5   C18  S1   120.84  3.000
 3U5  H13  N5   H12  114.79  3.000
 3U5  H13  N5   C18  116.35  3.000
 3U5  H12  N5   C18  119.41  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
 3U5  CONST_01  C13  C10  C11  C12  180.00  0.0  0
 3U5  CONST_02  N3   C10  C11  C12    0.00  0.0  0
 3U5  CONST_03  C15  C16  C11  C12  180.00  0.0  0
 3U5  CONST_04  N3   C9   C8   C12    0.00  0.0  0
 3U5  CONST_07  C14  C13  C10  C11    0.00  0.0  0
 3U5  CONST_08  C9   N3   C10  C11    0.00  0.0  0
 3U5  CONST_09  C14  C15  C16  C11    0.00  0.0  0
 3U5  CONST_10  C9   C8   C12  C11    0.00  0.0  0
 3U5  CONST_11  C7   C8   C12  C11  180.00  0.0  0
 3U5  CONST_12  C13  C14  C15  C16    0.00  0.0  0
 3U5  CONST_13  C13  C10  C11  C16    0.00  0.0  0
 3U5  CONST_14  N3   C10  C11  C16  180.00  0.0  0
 3U5  CONST_15  C8   C12  C11  C16  180.00  0.0  0
 3U5  CONST_16  C10  C13  C14  C15    0.00  0.0  0
 3U5  CONST_17  C10  C11  C16  C15    0.00  0.0  0
 3U5  CONST_18  N3   C10  C13  C14  180.00  0.0  0
 3U5  CONST_19  C9   N3   C10  C13  180.00  0.0  0
 3U5  CONST_20  C8   C9   N3   C10    0.00  0.0  0
 3U5  CONST_21  C8   C12  C11  C10    0.00  0.0  0
 3U5  CONST_22  C7   C8   C9   N3   180.00  0.0  0
 3U5  CONST_25  C3   C2   C7   C8     0.00  0.0  0
 3U5  CONST_26  C1   C2   C7   C8   180.00  0.0  0
 3U5  CONST_27  N1   N2   C7   C8   180.00  0.0  0
 3U5  CONST_28  C4   C3   C2   C7   180.00  0.0  0
 3U5  CONST_29  N1   C1   C2   C7     0.00  0.0  0
 3U5  CONST_30  C6   C1   C2   C7   180.00  0.0  0
 3U5  CONST_31  C1   N1   N2   C7     0.00  0.0  0
 3U5  CONST_32  N1   N2   C7   C2     0.00  0.0  0
 3U5  CONST_33  C17  C4   C3   C2   180.00  0.0  0
 3U5  CONST_34  C5   C4   C3   C2     0.00  0.0  0
 3U5  CONST_35  N2   N1   C1   C2     0.00  0.0  0
 3U5  CONST_36  C5   C6   C1   C2     0.00  0.0  0
 3U5  CONST_37  N2   C7   C2   C3   180.00  0.0  0
 3U5  CONST_38  N1   C1   C2   C3   180.00  0.0  0
 3U5  CONST_39  C6   C1   C2   C3     0.00  0.0  0
 3U5  CONST_40  S1   C17  C4   C3     0.00  0.0  0
 3U5  CONST_41  C19  C17  C4   C3   180.00  0.0  0
 3U5  CONST_42  C6   C5   C4   C3     0.00  0.0  0
 3U5  CONST_43  C1   C2   C7   N2     0.00  0.0  0
 3U5  CONST_44  C6   C1   N1   N2   180.00  0.0  0
 3U5  CONST_45  C5   C6   C1   N1   180.00  0.0  0
 3U5  CONST_46  C4   C3   C2   C1     0.00  0.0  0
 3U5  CONST_47  C4   C5   C6   C1     0.00  0.0  0
 3U5  CONST_48  C17  C4   C5   C6   180.00  0.0  0
 3U5  CONST_49  S1   C17  C4   C5   180.00  0.0  0
 3U5  CONST_50  C19  C17  C4   C5     0.00  0.0  0
 3U5  CONST_51  C18  S1   C17  C4   180.00  0.0  0
 3U5  CONST_52  N4   C19  C17  C4   180.00  0.0  0
 3U5  CONST_53  N4   C18  S1   C17    0.00  0.0  0
 3U5  CONST_54  C18  N4   C19  C17    0.00  0.0  0
 3U5  CONST_55  C19  N4   C18  S1     0.00  0.0  0
 3U5  CONST_56  N4   C19  C17  S1     0.00  0.0  0
 3U5  CONST_57  C18  S1   C17  C19    0.00  0.0  0
 3U5  CONST_58  N5   C18  S1   C17  180.00  0.0  0
 3U5  CONST_59  N5   C18  N4   C19  180.00  0.0  0
 3U5  CONST_60  H2   C16  C11  C12    0.00  0.0  0
 3U5  CONST_61  H6   C9   C8   C12  180.00  0.0  0
 3U5  CONST_62  H5   C13  C10  C11  180.00  0.0  0
 3U5  CONST_63  H3   C15  C16  C11  180.00  0.0  0
 3U5  CONST_64  H4   C14  C15  C16  180.00  0.0  0
 3U5  CONST_65  H1   C12  C11  C16    0.00  0.0  0
 3U5  CONST_66  H8   N2   C7   C8     0.00  0.0  0
 3U5  CONST_67  H7   C3   C2   C7     0.00  0.0  0
 3U5  CONST_68  H9   C6   C1   C2   180.00  0.0  0
 3U5  CONST_69  H10  C5   C4   C3   180.00  0.0  0
 3U5  CONST_70  H11  C19  C17  C4     0.00  0.0  0
 3U5  CONST_72  H13  N5   C18  S1   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
 3U5  plan-1  C4   0.020
 3U5  plan-1  C17  0.020
 3U5  plan-1  S1   0.020
 3U5  plan-1  C19  0.020
 3U5  plan-1  N4   0.020
 3U5  plan-1  C18  0.020
 3U5  plan-1  N5   0.020
 3U5  plan-1  H11  0.020
 3U5  plan-2  C8   0.020
 3U5  plan-2  C7   0.020
 3U5  plan-2  C2   0.020
 3U5  plan-2  C3   0.020
 3U5  plan-2  N2   0.020
 3U5  plan-2  N1   0.020
 3U5  plan-2  C1   0.020
 3U5  plan-2  C6   0.020
 3U5  plan-2  C5   0.020
 3U5  plan-2  C4   0.020
 3U5  plan-2  C17  0.020
 3U5  plan-2  H7   0.020
 3U5  plan-2  H8   0.020
 3U5  plan-2  H9   0.020
 3U5  plan-2  H10  0.020
 3U5  plan-3  C12  0.020
 3U5  plan-3  C11  0.020
 3U5  plan-3  C16  0.020
 3U5  plan-3  C15  0.020
 3U5  plan-3  C14  0.020
 3U5  plan-3  C13  0.020
 3U5  plan-3  C10  0.020
 3U5  plan-3  N3   0.020
 3U5  plan-3  C9   0.020
 3U5  plan-3  C8   0.020
 3U5  plan-3  C7   0.020
 3U5  plan-3  H1   0.020
 3U5  plan-3  H2   0.020
 3U5  plan-3  H3   0.020
 3U5  plan-3  H4   0.020
 3U5  plan-3  H5   0.020
 3U5  plan-3  H6   0.020
 3U5  plan-4  C18  0.020
 3U5  plan-4  N5   0.020
 3U5  plan-4  H12  0.020
 3U5  plan-4  H13  0.020

