# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 23:57:37 2020
#   Inital geometry file: a 127 line input string
#   Ligand name: 3-[(4-fluorophenyl)methylamino]-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cc(NCc2ccc(F)cc2)cc(c1)c3nc4ccsc4c(n3)N5CCOCC5
#
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
 84U  84U  3-[(4-fluorophenyl)methylamino]-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol  ligand  52  31  .  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_84U
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
 84U  O01  O  O2    0  -0.479  -7.2079   1.9323   0.1498
 84U  C02  C  CH2   0  -0.181  -7.2525   0.5265   0.1280
 84U  C05  C  CH2   0  -0.335  -6.0141  -0.0847   0.7559
 84U  N08  N  NT    0  -0.511  -4.8126   0.4135   0.1014
 84U  C09  C  CH2   0  -0.321  -4.7806   1.8703   0.0485
 84U  C12  C  CH2   0  -0.192  -6.0735   2.3945  -0.5464
 84U  C15  C  CR6   0   0.588  -3.6352  -0.2639   0.1061
 84U  C16  C  CR56  0  -0.334  -3.5007  -1.6749   0.1089
 84U  C17  C  CR56  0   0.309  -2.1990  -2.1925   0.0852
 84U  N18  N  N     0  -0.480  -1.1025  -1.4244   0.0634
 84U  C19  C  CR6   0   0.373  -1.3253  -0.1273   0.0390
 84U  N20  N  N     0  -0.508  -2.5225   0.4566   0.0639
 84U  C21  C  CR15  0  -0.204  -2.1806  -3.6232   0.0514
 84U  C23  C  CR15  0  -0.435  -3.4257  -4.1458   0.0239
 84U  S25  S  S2    0   0.206  -4.6668  -2.9536   0.0487
 84U  C26  C  CR6   0   0.016  -0.1495   0.7783  -0.0128
 84U  C27  C  CR16  0  -0.439  -0.3435   2.1569  -0.0827
 84U  C29  C  CR16  0  -0.433   1.1317   0.2456   0.0056
 84U  C31  C  CR6   0   0.427   2.2520   1.0862  -0.0437
 84U  C32  C  CR16  0  -0.506   2.0568   2.4701  -0.1031
 84U  C34  C  CR6   0   0.425   0.7659   2.9901  -0.1300
 84U  O35  O  OH1   0  -0.640   0.5411   4.3188  -0.1937
 84U  N37  N  NH1   0  -0.693   3.5065   0.5267  -0.0631
 84U  C39  C  CH2   0  -0.335   4.7003   1.3133   0.1505
 84U  C42  C  CR6   0   0.070   5.9216   0.4429   0.0386
 84U  C43  C  CR16  0  -0.264   6.2190  -0.2023  -1.1608
 84U  C45  C  CR16  0  -0.396   7.3382  -1.0107  -1.2799
 84U  C47  C  CR6   0   0.514   8.1602  -1.1661  -0.1784
 84U  C48  C  CR16  0  -0.397   7.8980  -0.5470   1.0262
 84U  C50  C  CR16  0  -0.290   6.7686   0.2567   1.1245
 84U  F52  F  F     0  -0.316   9.2490  -1.9454  -0.2879
 84U  H1   H  HCH2  0   0.250  -8.1316   0.2116   0.6914
 84U  H2   H  HCH2  0   0.212  -7.3587   0.1583  -0.9019
 84U  H3   H  HCH2  0   0.252  -5.9777   0.1534   1.8259
 84U  H4   H  HCH2  0   0.262  -6.1059  -1.1640   0.6760
 84U  H5   H  HCH2  0   0.237  -4.6215   2.2851   1.0515
 84U  H6   H  HCH2  0   0.276  -3.9522   2.1988  -0.5734
 84U  H7   H  HCH2  0   0.210  -6.1290   2.1049  -1.6051
 84U  H8   H  HCH2  0   0.247  -6.0756   3.4839  -0.4962
 84U  H9   H  HCR5  0   0.278  -1.2725  -4.2076   0.0386
 84U  H10  H  HCR5  0   0.312  -3.7000  -5.1893  -0.0100
 84U  H11  H  HCR6  0   0.261  -1.3412   2.5727  -0.0968
 84U  H12  H  HCR6  0   0.250   1.2660  -0.8271   0.0550
 84U  H13  H  HCR6  0   0.280   2.9002   3.1500  -0.1229
 84U  H14  H  HOH1  0   0.473   1.3745   4.8012  -0.2290
 84U  H15  H  HNH1  0   0.382   3.5525  -0.4113   0.3030
 84U  H16  H  HCH2  0   0.250   4.7491   2.0986  -0.6092
 84U  H17  H  HCH2  0   0.240   4.6967   1.8214   1.1239
 84U  H18  H  HCR6  0   0.264   5.5699  -0.0712  -2.0178
 84U  H19  H  HCR6  0   0.280   7.5687  -1.5098  -2.2121
 84U  H20  H  HCR6  0   0.280   8.5555  -0.6895   1.8737
 84U  H21  H  HCR6  0   0.265   6.5496   0.7445   2.0664

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
 84U  C50  C48  aromatic  1.390  0.020  1.390
 84U  C50  C42  aromatic  1.390  0.020  1.390
 84U  C39  C42  single    1.504  0.020  1.504
 84U  C39  N37  single    1.446  0.020  1.446
 84U  C48  C47  aromatic  1.380  0.020  1.380
 84U  C42  C43  aromatic  1.394  0.020  1.394
 84U  N37  C31  single    1.374  0.020  1.374
 84U  C47  F52  single    1.343  0.020  1.343
 84U  C47  C45  aromatic  1.383  0.020  1.383
 84U  C43  C45  aromatic  1.386  0.020  1.386
 84U  C31  C32  aromatic  1.399  0.020  1.399
 84U  C31  C29  aromatic  1.401  0.020  1.401
 84U  C32  C34  aromatic  1.392  0.020  1.392
 84U  C29  C26  aromatic  1.388  0.020  1.388
 84U  C34  O35  single    1.349  0.020  1.349
 84U  C34  C27  aromatic  1.388  0.020  1.388
 84U  C26  C27  aromatic  1.394  0.020  1.394
 84U  C26  C19  single    1.485  0.020  1.485
 84U  N18  C19  aromatic  1.316  0.020  1.316
 84U  N18  C17  aromatic  1.339  0.020  1.339
 84U  C19  N20  aromatic  1.332  0.020  1.332
 84U  C21  C17  aromatic  1.431  0.020  1.431
 84U  C21  C23  aromatic  1.351  0.020  1.351
 84U  C17  C16  aromatic  1.401  0.020  1.401
 84U  N20  C15  aromatic  1.326  0.020  1.326
 84U  C23  S25  aromatic  1.721  0.020  1.721
 84U  C16  C15  aromatic  1.417  0.020  1.417
 84U  C16  S25  aromatic  1.732  0.020  1.732
 84U  C15  N08  single    1.358  0.020  1.358
 84U  N08  C09  single    1.458  0.020  1.458
 84U  N08  C05  single    1.456  0.020  1.456
 84U  C09  C12  single    1.517  0.020  1.517
 84U  C05  C02  single    1.517  0.020  1.517
 84U  C12  O01  single    1.409  0.020  1.409
 84U  C02  O01  single    1.407  0.020  1.407
 84U  C02  H1   single    0.970  0.020  1.090
 84U  C02  H2   single    0.970  0.020  1.090
 84U  C05  H3   single    0.970  0.020  1.090
 84U  C05  H4   single    0.970  0.020  1.090
 84U  C09  H5   single    0.970  0.020  1.090
 84U  C09  H6   single    0.970  0.020  1.090
 84U  C12  H7   single    0.970  0.020  1.090
 84U  C12  H8   single    0.970  0.020  1.090
 84U  C21  H9   single    0.930  0.020  1.080
 84U  C23  H10  single    0.930  0.020  1.080
 84U  C27  H11  single    0.930  0.020  1.080
 84U  C29  H12  single    0.930  0.020  1.080
 84U  C32  H13  single    0.930  0.020  1.080
 84U  O35  H14  single    0.850  0.020  0.980
 84U  N37  H15  single    0.890  0.020  1.040
 84U  C39  H16  single    0.970  0.020  1.090
 84U  C39  H17  single    0.970  0.020  1.090
 84U  C43  H18  single    0.930  0.020  1.080
 84U  C45  H19  single    0.930  0.020  1.080
 84U  C48  H20  single    0.930  0.020  1.080
 84U  C50  H21  single    0.930  0.020  1.080

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
 84U  C12  O01  C02  110.23  3.000
 84U  H2   C02  H1   108.03  3.000
 84U  H2   C02  C05  109.37  3.000
 84U  H1   C02  C05  109.13  3.000
 84U  H2   C02  O01  110.64  3.000
 84U  H1   C02  O01  107.83  3.000
 84U  C05  C02  O01  111.74  3.000
 84U  H4   C05  H3   106.88  3.000
 84U  H4   C05  N08  112.13  3.000
 84U  H3   C05  N08  109.68  3.000
 84U  H4   C05  C02  107.52  3.000
 84U  H3   C05  C02  110.08  3.000
 84U  N08  C05  C02  110.47  3.000
 84U  C15  N08  C09  118.64  3.000
 84U  C09  N08  C05  112.10  3.000
 84U  C15  N08  C05  122.89  3.000
 84U  H6   C09  H5   107.36  3.000
 84U  H6   C09  C12  108.72  3.000
 84U  H5   C09  C12  110.58  3.000
 84U  H6   C09  N08  109.85  3.000
 84U  H5   C09  N08  110.35  3.000
 84U  C12  C09  N08  109.93  3.000
 84U  H8   C12  H7   107.90  3.000
 84U  H8   C12  C09  109.19  3.000
 84U  H7   C12  C09  109.26  3.000
 84U  H8   C12  O01  107.67  3.000
 84U  H7   C12  O01  110.42  3.000
 84U  C09  C12  O01  112.28  3.000
 84U  N20  C15  C16  117.47  3.000
 84U  C16  C15  N08  125.36  3.000
 84U  N20  C15  N08  117.14  3.000
 84U  S25  C16  C17  110.63  3.000
 84U  S25  C16  C15  132.16  3.000
 84U  C17  C16  C15  117.12  3.000
 84U  C21  C17  N18  124.23  3.000
 84U  C21  C17  C16  112.44  3.000
 84U  N18  C17  C16  123.32  3.000
 84U  C19  N18  C17  115.27  3.000
 84U  C26  C19  N20  116.42  3.000
 84U  N20  C19  N18  125.71  3.000
 84U  C26  C19  N18  117.87  3.000
 84U  C19  N20  C15  121.09  3.000
 84U  H9   C21  C23  124.44  3.000
 84U  H9   C21  C17  123.51  3.000
 84U  C23  C21  C17  112.05  3.000
 84U  H10  C23  S25  119.13  3.000
 84U  H10  C23  C21  127.51  3.000
 84U  S25  C23  C21  113.35  3.000
 84U  C23  S25  C16   91.51  3.000
 84U  C29  C26  C27  120.58  3.000
 84U  C27  C26  C19  119.65  3.000
 84U  C29  C26  C19  119.77  3.000
 84U  H11  C27  C34  120.41  3.000
 84U  H11  C27  C26  120.64  3.000
 84U  C34  C27  C26  118.95  3.000
 84U  H12  C29  C31  119.80  3.000
 84U  H12  C29  C26  119.71  3.000
 84U  C31  C29  C26  120.49  3.000
 84U  N37  C31  C32  121.99  3.000
 84U  C32  C31  C29  118.90  3.000
 84U  N37  C31  C29  119.09  3.000
 84U  H13  C32  C34  119.15  3.000
 84U  H13  C32  C31  120.86  3.000
 84U  C34  C32  C31  119.99  3.000
 84U  O35  C34  C32  121.55  3.000
 84U  O35  C34  C27  117.36  3.000
 84U  C32  C34  C27  121.08  3.000
 84U  H14  O35  C34  110.53  3.000
 84U  H15  N37  C39  114.52  3.000
 84U  H15  N37  C31  114.56  3.000
 84U  C39  N37  C31  122.04  3.000
 84U  H17  C39  H16  106.48  3.000
 84U  H17  C39  C42  109.66  3.000
 84U  H16  C39  C42  109.13  3.000
 84U  H17  C39  N37  112.34  3.000
 84U  H16  C39  N37  108.96  3.000
 84U  C42  C39  N37  110.16  3.000
 84U  C50  C42  C43  118.70  3.000
 84U  C43  C42  C39  120.34  3.000
 84U  C50  C42  C39  120.95  3.000
 84U  H18  C43  C45  119.12  3.000
 84U  H18  C43  C42  119.80  3.000
 84U  C45  C43  C42  121.08  3.000
 84U  H19  C45  C47  120.50  3.000
 84U  H19  C45  C43  121.01  3.000
 84U  C47  C45  C43  118.49  3.000
 84U  F52  C47  C48  119.04  3.000
 84U  F52  C47  C45  118.81  3.000
 84U  C48  C47  C45  122.14  3.000
 84U  H20  C48  C50  120.97  3.000
 84U  H20  C48  C47  120.62  3.000
 84U  C50  C48  C47  118.41  3.000
 84U  H21  C50  C48  119.10  3.000
 84U  H21  C50  C42  119.74  3.000
 84U  C48  C50  C42  121.17  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
 84U  CONST_01  C26  C19  N20  C15   180.00   0.0  0
 84U  CONST_02  N18  C19  N20  C15     0.00   0.0  0
 84U  CONST_03  N18  C17  C16  C15     0.00   0.0  0
 84U  CONST_04  C21  C17  C16  C15   180.00   0.0  0
 84U  CONST_05  C23  S25  C16  C15   180.00   0.0  0
 84U  CONST_06  C19  N18  C17  C16     0.00   0.0  0
 84U  CONST_07  C23  C21  C17  C16     0.00   0.0  0
 84U  CONST_08  C19  N20  C15  C16     0.00   0.0  0
 84U  CONST_09  C21  C23  S25  C16     0.00   0.0  0
 84U  CONST_10  C26  C19  N18  C17   180.00   0.0  0
 84U  CONST_11  N20  C19  N18  C17     0.00   0.0  0
 84U  CONST_12  S25  C23  C21  C17     0.00   0.0  0
 84U  CONST_13  N20  C15  C16  C17     0.00   0.0  0
 84U  CONST_14  C23  S25  C16  C17     0.00   0.0  0
 84U  CONST_15  C29  C26  C19  N18     0.00   0.0  0
 84U  CONST_16  C27  C26  C19  N18   180.00   0.0  0
 84U  CONST_17  C23  C21  C17  N18   180.00   0.0  0
 84U  CONST_18  S25  C16  C17  N18   180.00   0.0  0
 84U  CONST_19  C31  C29  C26  C19   180.00   0.0  0
 84U  CONST_20  C34  C27  C26  C19   180.00   0.0  0
 84U  CONST_21  C21  C17  N18  C19   180.00   0.0  0
 84U  CONST_22  C29  C26  C19  N20   180.00   0.0  0
 84U  CONST_23  C27  C26  C19  N20     0.00   0.0  0
 84U  CONST_24  S25  C16  C15  N20   180.00   0.0  0
 84U  CONST_25  S25  C16  C17  C21     0.00   0.0  0
 84U  CONST_26  C32  C31  C29  C26     0.00   0.0  0
 84U  CONST_27  C32  C34  C27  C26     0.00   0.0  0
 84U  CONST_28  C31  C32  C34  C27     0.00   0.0  0
 84U  CONST_29  C31  C29  C26  C27     0.00   0.0  0
 84U  CONST_30  C34  C32  C31  C29     0.00   0.0  0
 84U  CONST_31  C34  C27  C26  C29     0.00   0.0  0
 84U  CONST_32  C47  C48  C50  C42     0.00   0.0  0
 84U  CONST_33  C47  C45  C43  C42     0.00   0.0  0
 84U  CONST_34  C48  C50  C42  C43     0.00   0.0  0
 84U  CONST_35  C48  C47  C45  C43     0.00   0.0  0
 84U  CONST_36  C50  C48  C47  C45     0.00   0.0  0
 84U  CONST_37  C50  C42  C43  C45     0.00   0.0  0
 84U  CONST_38  C19  N20  C15  N08   180.00   0.0  0
 84U  CONST_39  C17  C16  C15  N08   180.00   0.0  0
 84U  CONST_40  S25  C16  C15  N08     0.00   0.0  0
 84U  CONST_41  N37  C31  C29  C26   180.00   0.0  0
 84U  CONST_42  O35  C34  C27  C26   180.00   0.0  0
 84U  CONST_43  O35  C34  C32  C31   180.00   0.0  0
 84U  CONST_44  N37  C31  C32  C34   180.00   0.0  0
 84U  CONST_45  C48  C50  C42  C39   180.00   0.0  0
 84U  CONST_46  C45  C43  C42  C39   180.00   0.0  0
 84U  CONST_47  F52  C47  C45  C43   180.00   0.0  0
 84U  CONST_48  F52  C47  C48  C50   180.00   0.0  0
 84U  CONST_49  H9   C21  C17  C16   180.00   0.0  0
 84U  CONST_50  H10  C23  S25  C16   180.00   0.0  0
 84U  CONST_51  H12  C29  C26  C19     0.00   0.0  0
 84U  CONST_52  H11  C27  C26  C19     0.00   0.0  0
 84U  CONST_53  H13  C32  C34  C27   180.00   0.0  0
 84U  CONST_54  H20  C48  C50  C42   180.00   0.0  0
 84U  CONST_55  H19  C45  C43  C42   180.00   0.0  0
 84U  CONST_56  H21  C50  C42  C43   180.00   0.0  0
 84U  CONST_57  H18  C43  C45  C47   180.00   0.0  0
 84U  CONST_58  C39  N37  C31  C29   180.00   0.0  0
 84U  CONST_59  C39  N37  C31  C32     0.00   0.0  0
 84U  Var_01    N08  C09  C12  O01    55.51  30.0  1
 84U  Var_02    N08  C05  C02  O01   -55.68  30.0  1
 84U  Var_03    C15  N08  C05  C02  -156.24  30.0  1
 84U  Var_04    C09  C12  O01  C02   -59.29  30.0  1
 84U  Var_05    N20  C15  N08  C05  -149.64  30.0  2
 84U  Var_06    C12  C09  N08  C05   -51.92  30.0  1
 84U  Var_07    C42  C39  N37  C31  -178.58  30.0  1
 84U  Var_08    C50  C42  C39  N37  -117.25  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
 84U  plan-1  C19  0.020
 84U  plan-1  C26  0.020
 84U  plan-1  C27  0.020
 84U  plan-1  C29  0.020
 84U  plan-1  C31  0.020
 84U  plan-1  C32  0.020
 84U  plan-1  C34  0.020
 84U  plan-1  O35  0.020
 84U  plan-1  N37  0.020
 84U  plan-1  H11  0.020
 84U  plan-1  H12  0.020
 84U  plan-1  H13  0.020
 84U  plan-2  C39  0.020
 84U  plan-2  C42  0.020
 84U  plan-2  C43  0.020
 84U  plan-2  C45  0.020
 84U  plan-2  C47  0.020
 84U  plan-2  C48  0.020
 84U  plan-2  C50  0.020
 84U  plan-2  F52  0.020
 84U  plan-2  H18  0.020
 84U  plan-2  H19  0.020
 84U  plan-2  H20  0.020
 84U  plan-2  H21  0.020
 84U  plan-3  N08  0.020
 84U  plan-3  C15  0.020
 84U  plan-3  C16  0.020
 84U  plan-3  C17  0.020
 84U  plan-3  N18  0.020
 84U  plan-3  C19  0.020
 84U  plan-3  N20  0.020
 84U  plan-3  C21  0.020
 84U  plan-3  C23  0.020
 84U  plan-3  S25  0.020
 84U  plan-3  C26  0.020
 84U  plan-3  H9   0.020
 84U  plan-3  H10  0.020
 84U  plan-4  C31  0.020
 84U  plan-4  N37  0.020
 84U  plan-4  C39  0.020
 84U  plan-4  H15  0.020

