# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 21:54:47 2020
#   Inital geometry file: a 95 line input string
#   Ligand name: 3-azanyl-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cc(O)cc(c1)c2nc3ccsc3c(n2)N4CCOCC4
#
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
 84R  84R  3-azanyl-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol  ligand  39  23  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_84R
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
 84R  C32  C  CR16  0  -0.466   4.9806   0.7413  -0.1356
 84R  C34  C  CR6   0   0.400   3.9484   1.6640  -0.0241
 84R  C26  C  CR6   0   0.011   2.3392  -0.1146   0.0001
 84R  C21  C  CR15  0  -0.204  -1.0236  -3.6028   0.1171
 84R  C15  C  CR6   0   0.589  -1.2944   0.0468   0.1727
 84R  O01  O  O2    0  -0.480  -4.0394   3.1916  -0.0449
 84R  C02  C  CH2   0  -0.180  -4.4881   1.8634   0.0809
 84R  C05  C  CH2   0  -0.336  -3.4843   1.0098   0.8325
 84R  N08  N  NT    0  -0.512  -2.1904   1.0639   0.1699
 84R  C09  C  CH2   0  -0.324  -1.7282   2.4342   0.0020
 84R  C12  C  CH2   0  -0.188  -2.7981   3.2410  -0.7115
 84R  C16  C  CR56  0  -0.337  -1.6291  -1.3303   0.1885
 84R  C17  C  CR56  0   0.309  -0.5706  -2.2451   0.1503
 84R  N18  N  N     0  -0.481   0.7163  -1.8780   0.1079
 84R  C19  C  CR6   0   0.370   0.9312  -0.5792   0.0746
 84R  N20  N  N     0  -0.507  -0.0080   0.3658   0.1086
 84R  C23  C  CR15  0  -0.436  -2.3716  -3.6871   0.1002
 84R  S25  S  S2    0   0.208  -3.1517  -2.1527   0.1367
 84R  C27  C  CR16  0  -0.430   2.6225   1.2477   0.0409
 84R  C29  C  CR16  0  -0.407   3.3656  -1.0474  -0.1076
 84R  C31  C  CR6   0   0.359   4.6964  -0.6276  -0.1822
 84R  O35  O  OH1   0  -0.639   4.1846   2.9919   0.0283
 84R  N37  N  NH2   0  -0.865   5.7104  -1.5427  -0.3529
 84R  H1   H  HCR6  0   0.268   6.0109   1.0797  -0.1895
 84R  H2   H  HCR5  0   0.278  -0.3565  -4.4518   0.0944
 84R  H4   H  HCH2  0   0.212  -4.6758   1.4183  -0.9061
 84R  H5   H  HCH2  0   0.255  -3.3787   1.3749   1.8615
 84R  H6   H  HCH2  0   0.261  -3.8718  -0.0023   0.9015
 84R  H7   H  HCH2  0   0.239  -1.4943   2.8810   0.9760
 84R  H8   H  HCH2  0   0.276  -0.8182   2.4465  -0.5920
 84R  H9   H  HCH2  0   0.210  -2.8998   2.8716  -1.7416
 84R  H10  H  HCH2  0   0.247  -2.4921   4.2869  -0.7583
 84R  H11  H  HCR5  0   0.312  -2.9752  -4.5814   0.0673
 84R  H12  H  HCR6  0   0.258   1.8273   1.9750   0.1264
 84R  H13  H  HCR6  0   0.249   3.1336  -2.1039  -0.1361
 84R  H14  H  HOH1  0   0.473   5.1319   3.1648  -0.0054
 84R  H15  H  HNH2  0   0.380   6.6287  -1.2486  -0.0629
 84R  H16  H  HNH2  0   0.380   5.5058  -2.4846  -0.0612
 84R  H3   H  HCH2  0   0.248  -5.4310   1.8838   0.6285

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
 84R  N37  C31  single    1.377  0.020  1.377
 84R  C31  C32  aromatic  1.399  0.020  1.399
 84R  C31  C29  aromatic  1.397  0.020  1.397
 84R  C32  C34  aromatic  1.389  0.020  1.389
 84R  C29  C26  aromatic  1.391  0.020  1.391
 84R  C34  O35  single    1.350  0.020  1.350
 84R  C34  C27  aromatic  1.391  0.020  1.391
 84R  C26  C27  aromatic  1.392  0.020  1.392
 84R  C26  C19  single    1.484  0.020  1.484
 84R  N18  C19  aromatic  1.317  0.020  1.317
 84R  N18  C17  aromatic  1.339  0.020  1.339
 84R  C19  N20  aromatic  1.333  0.020  1.333
 84R  C21  C17  aromatic  1.432  0.020  1.432
 84R  C21  C23  aromatic  1.351  0.020  1.351
 84R  C17  C16  aromatic  1.400  0.020  1.400
 84R  N20  C15  aromatic  1.327  0.020  1.327
 84R  C23  S25  aromatic  1.722  0.020  1.722
 84R  C16  C15  aromatic  1.417  0.020  1.417
 84R  C16  S25  aromatic  1.731  0.020  1.731
 84R  C15  N08  single    1.355  0.020  1.355
 84R  N08  C09  single    1.456  0.020  1.456
 84R  N08  C05  single    1.455  0.020  1.455
 84R  C09  C12  single    1.518  0.020  1.518
 84R  C05  C02  single    1.517  0.020  1.517
 84R  C12  O01  single    1.410  0.020  1.410
 84R  C02  O01  single    1.408  0.020  1.408
 84R  C32  H1   single    0.930  0.020  1.080
 84R  C21  H2   single    0.930  0.020  1.080
 84R  C02  H3   single    0.970  0.020  1.090
 84R  C02  H4   single    0.970  0.020  1.090
 84R  C05  H5   single    0.970  0.020  1.090
 84R  C05  H6   single    0.970  0.020  1.090
 84R  C09  H7   single    0.970  0.020  1.090
 84R  C09  H8   single    0.970  0.020  1.090
 84R  C12  H9   single    0.970  0.020  1.090
 84R  C12  H10  single    0.970  0.020  1.090
 84R  C23  H11  single    0.930  0.020  1.080
 84R  C27  H12  single    0.930  0.020  1.080
 84R  C29  H13  single    0.930  0.020  1.080
 84R  O35  H14  single    0.850  0.020  0.980
 84R  N37  H15  single    0.890  0.020  1.040
 84R  N37  H16  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
 84R  H1   C32  C31  119.74  3.000
 84R  H1   C32  C34  120.14  3.000
 84R  C31  C32  C34  120.12  3.000
 84R  O35  C34  C27  117.34  3.000
 84R  C27  C34  C32  120.88  3.000
 84R  O35  C34  C32  121.78  3.000
 84R  C29  C26  C27  120.55  3.000
 84R  C27  C26  C19  119.86  3.000
 84R  C29  C26  C19  119.59  3.000
 84R  H2   C21  C23  124.55  3.000
 84R  H2   C21  C17  123.41  3.000
 84R  C23  C21  C17  112.04  3.000
 84R  N20  C15  C16  117.58  3.000
 84R  C16  C15  N08  124.97  3.000
 84R  N20  C15  N08  117.41  3.000
 84R  C12  O01  C02  110.85  3.000
 84R  H4   C02  H3   108.11  3.000
 84R  H4   C02  C05  109.28  3.000
 84R  H3   C02  C05  109.50  3.000
 84R  H4   C02  O01  110.88  3.000
 84R  H3   C02  O01  107.63  3.000
 84R  C05  C02  O01  111.36  3.000
 84R  H6   C05  H5   106.56  3.000
 84R  H6   C05  N08  112.39  3.000
 84R  H5   C05  N08  109.23  3.000
 84R  H6   C05  C02  108.65  3.000
 84R  H5   C05  C02  109.95  3.000
 84R  N08  C05  C02  110.00  3.000
 84R  C09  N08  C05  111.71  3.000
 84R  C05  N08  C15  123.99  3.000
 84R  C09  N08  C15  119.78  3.000
 84R  H8   C09  H7   107.59  3.000
 84R  H8   C09  C12  109.10  3.000
 84R  H7   C09  C12  110.56  3.000
 84R  H8   C09  N08  109.85  3.000
 84R  H7   C09  N08  110.41  3.000
 84R  C12  C09  N08  109.31  3.000
 84R  H10  C12  H9   107.94  3.000
 84R  H10  C12  C09  109.39  3.000
 84R  H9   C12  C09  109.09  3.000
 84R  H10  C12  O01  107.51  3.000
 84R  H9   C12  O01  110.48  3.000
 84R  C09  C12  O01  112.31  3.000
 84R  S25  C16  C17  110.72  3.000
 84R  S25  C16  C15  131.98  3.000
 84R  C17  C16  C15  117.14  3.000
 84R  N18  C17  C16  123.27  3.000
 84R  C16  C17  C21  112.40  3.000
 84R  N18  C17  C21  124.29  3.000
 84R  C19  N18  C17  115.34  3.000
 84R  N20  C19  N18  125.71  3.000
 84R  N20  C19  C26  116.60  3.000
 84R  N18  C19  C26  117.69  3.000
 84R  C19  N20  C15  120.93  3.000
 84R  H11  C23  S25  119.06  3.000
 84R  H11  C23  C21  127.60  3.000
 84R  S25  C23  C21  113.35  3.000
 84R  C23  S25  C16   91.46  3.000
 84R  H12  C27  C26  120.73  3.000
 84R  H12  C27  C34  120.23  3.000
 84R  C26  C27  C34  119.04  3.000
 84R  H13  C29  C31  119.74  3.000
 84R  H13  C29  C26  119.91  3.000
 84R  C31  C29  C26  120.35  3.000
 84R  N37  C31  C29  120.56  3.000
 84R  C29  C31  C32  119.06  3.000
 84R  N37  C31  C32  120.33  3.000
 84R  H14  O35  C34  110.32  3.000
 84R  H16  N37  H15  112.02  3.000
 84R  H16  N37  C31  115.86  3.000
 84R  H15  N37  C31  116.22  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
 84R  CONST_01  C26  C29  C31  C32     0.00   0.0  0
 84R  CONST_02  C26  C27  C34  C32     0.00   0.0  0
 84R  CONST_03  C29  C31  C32  C34     0.00   0.0  0
 84R  CONST_04  C29  C26  C27  C34     0.00   0.0  0
 84R  CONST_05  C19  C26  C27  C34   180.00   0.0  0
 84R  CONST_06  C17  N18  C19  C26   180.00   0.0  0
 84R  CONST_07  C15  N20  C19  C26   180.00   0.0  0
 84R  CONST_08  C19  N18  C17  C21   180.00   0.0  0
 84R  CONST_09  C15  C16  C17  C21   180.00   0.0  0
 84R  CONST_10  S25  C16  C17  C21     0.00   0.0  0
 84R  CONST_11  C16  S25  C23  C21     0.00   0.0  0
 84R  CONST_12  N18  C19  N20  C15     0.00   0.0  0
 84R  CONST_13  N18  C17  C16  C15     0.00   0.0  0
 84R  CONST_14  C23  S25  C16  C15   180.00   0.0  0
 84R  CONST_15  C19  N18  C17  C16     0.00   0.0  0
 84R  CONST_16  C23  C21  C17  C16     0.00   0.0  0
 84R  CONST_17  C19  N20  C15  C16     0.00   0.0  0
 84R  CONST_18  N20  C19  N18  C17     0.00   0.0  0
 84R  CONST_19  S25  C23  C21  C17     0.00   0.0  0
 84R  CONST_20  N20  C15  C16  C17     0.00   0.0  0
 84R  CONST_21  C23  S25  C16  C17     0.00   0.0  0
 84R  CONST_22  C29  C26  C19  N18     0.00   0.0  0
 84R  CONST_23  C27  C26  C19  N18   180.00   0.0  0
 84R  CONST_24  C23  C21  C17  N18   180.00   0.0  0
 84R  CONST_25  S25  C16  C17  N18   180.00   0.0  0
 84R  CONST_26  C31  C29  C26  C19   180.00   0.0  0
 84R  CONST_27  C29  C26  C19  N20   180.00   0.0  0
 84R  CONST_28  C27  C26  C19  N20     0.00   0.0  0
 84R  CONST_29  S25  C16  C15  N20   180.00   0.0  0
 84R  CONST_30  C31  C32  C34  C27     0.00   0.0  0
 84R  CONST_31  C31  C29  C26  C27     0.00   0.0  0
 84R  CONST_32  C19  N20  C15  N08   180.00   0.0  0
 84R  CONST_33  C17  C16  C15  N08   180.00   0.0  0
 84R  CONST_34  S25  C16  C15  N08     0.00   0.0  0
 84R  CONST_35  N37  C31  C32  C34   180.00   0.0  0
 84R  CONST_36  N37  C31  C29  C26   180.00   0.0  0
 84R  CONST_37  O35  C34  C27  C26   180.00   0.0  0
 84R  CONST_38  O35  C34  C32  C31   180.00   0.0  0
 84R  CONST_39  H13  C29  C31  C32   180.00   0.0  0
 84R  CONST_40  H12  C27  C34  C32   180.00   0.0  0
 84R  CONST_41  H2   C21  C17  C16   180.00   0.0  0
 84R  CONST_42  H11  C23  S25  C16   180.00   0.0  0
 84R  CONST_43  H1   C32  C34  C27   180.00   0.0  0
 84R  Var_01    C12  C09  N08  C15   148.89  30.0  1
 84R  Var_02    C02  C05  N08  C15  -149.23  30.0  1
 84R  Var_03    N08  C09  C12  O01    55.66  30.0  1
 84R  Var_04    N08  C05  C02  O01   -56.43  30.0  1
 84R  Var_05    C09  C12  O01  C02   -58.33  30.0  1
 84R  Var_06    N20  C15  N08  C05  -149.76  30.0  2

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
 84R  plan-1  C32  0.020
 84R  plan-1  C34  0.020
 84R  plan-1  C26  0.020
 84R  plan-1  C19  0.020
 84R  plan-1  C27  0.020
 84R  plan-1  C29  0.020
 84R  plan-1  C31  0.020
 84R  plan-1  O35  0.020
 84R  plan-1  N37  0.020
 84R  plan-1  H1   0.020
 84R  plan-1  H12  0.020
 84R  plan-1  H13  0.020
 84R  plan-2  C26  0.020
 84R  plan-2  C21  0.020
 84R  plan-2  C15  0.020
 84R  plan-2  N08  0.020
 84R  plan-2  C16  0.020
 84R  plan-2  C17  0.020
 84R  plan-2  N18  0.020
 84R  plan-2  C19  0.020
 84R  plan-2  N20  0.020
 84R  plan-2  C23  0.020
 84R  plan-2  S25  0.020
 84R  plan-2  H2   0.020
 84R  plan-2  H11  0.020
 84R  plan-3  C31  0.020
 84R  plan-3  N37  0.020
 84R  plan-3  H15  0.020
 84R  plan-3  H16  0.020

