# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 29 22:37:16 2021
#   Inital geometry file: a 152 line input string
#   Ligand name: a 2 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)n2cnc3c(NCCc4ccccc4)ncnc23
#
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
 B44  B44  'N-(2-phenylethyl)adenosine 5'-(tetrahydrogen triphosphate)'  ligand  63  39  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_B44
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
 B44  O1    O  O2    0  -0.572  -20.3147  82.4579  25.5578
 B44  C7    C  CR56  0   0.484  -18.0246  80.1500  21.4303
 B44  O2    O  O2    0  -0.493  -18.3718  83.0485  23.5549
 B44  C6    C  CR16  0   0.040  -17.3922  79.3322  19.4948
 B44  C1    C  CH2   0  -0.214  -19.9610  83.7979  25.2006
 B44  N1    N  N     0  -0.489  -17.4667  78.0649  19.8987
 B44  C5    C  CH1   0   0.165  -18.3743  82.4701  22.2802
 B44  C4    C  CH1   0  -0.052  -19.6316  82.9808  21.5505
 B44  C3    C  CH1   0  -0.018  -20.5501  83.2792  22.7370
 B44  C2    C  CH1   0  -0.028  -19.5436  83.8289  23.7545
 B44  O13   O  OH1   0  -0.734  -26.0116  81.1823  28.6454
 B44  P3    P  P     0   1.484  -25.7375  81.5592  27.1371
 B44  O7    O  OH1   0  -0.731  -24.6901  80.4593  26.6754
 B44  O10   O  O     0  -0.666  -26.9498  81.7663  26.3396
 B44  O12   O  O2    0  -0.677  -24.8573  82.9446  27.1801
 B44  P2    P  P     0   1.485  -23.4751  83.1492  27.9740
 B44  O6    O  OH1   0  -0.692  -23.3446  84.7095  28.1170
 B44  O9    O  O     0  -0.686  -23.3535  82.2893  29.1645
 B44  O11   O  O2    0  -0.694  -22.3957  82.8862  26.8163
 B44  P1    P  P     0   1.526  -20.9991  82.0553  26.9264
 B44  O5    O  O     0  -0.655  -21.1355  80.6041  27.0764
 B44  O8    O  OH1   0  -0.739  -20.3022  82.8798  28.0890
 B44  O3    O  OH1   0  -0.650  -21.5661  84.1733  22.4031
 B44  O4    O  OH1   0  -0.650  -19.3665  84.0934  20.7471
 B44  N9    N  NR5   0  -0.534  -18.3649  81.0221  22.4227
 B44  N3    N  N     0  -0.457  -17.6478  80.4302  20.1830
 B44  C13   C  CR15  0   0.099  -18.6788  80.2571  23.5134
 B44  N7    N  N     0  -0.453  -18.5636  78.9786  23.2932
 B44  C8    C  CR56  0  -0.010  -18.1544  78.8910  21.9901
 B44  C9    C  CR6   0   0.511  -17.8495  77.8006  21.1513
 B44  N6    N  NH1   0  -0.655  -17.9467  76.5374  21.5776
 B44  C10   C  CH2   0  -0.269  -17.5595  75.3787  20.8053
 B44  C11   C  CH2   0  -0.533  -18.2672  74.1274  21.3193
 B44  C12   C  CR6   0   0.093  -17.9567  73.8341  22.7626
 B44  C18   C  CR16  0  -0.316  -18.8797  74.1175  23.7665
 B44  C17   C  CR16  0  -0.241  -18.5757  73.8809  25.1025
 B44  C16   C  CR16  0  -0.269  -17.3405  73.3543  25.4513
 B44  C15   C  CR16  0  -0.240  -16.4112  73.0671  24.4578
 B44  C14   C  CR16  0  -0.294  -16.7174  73.3072  23.1267
 B44  H6    H  HCR6  0   0.251  -17.0777  79.4749  18.4664
 B44  H1    H  HCH2  0   0.259  -20.8104  84.4746  25.3260
 B44  H1A   H  HCH2  0   0.281  -19.1492  84.1519  25.8388
 B44  H5    H  HCH1  0   0.285  -17.4702  82.7437  21.7289
 B44  H4    H  HCH1  0   0.285  -20.0442  82.2148  20.8919
 B44  H3    H  HCH1  0   0.252  -20.9511  82.3228  23.0969
 B44  H2    H  HCH1  0   0.259  -19.3384  84.8868  23.5333
 B44  HO13  H  HOH1  0   0.500  -25.2449  81.2021  29.2427
 B44  HO7   H  HOH1  0   0.511  -24.4817  80.4496  25.7304
 B44  HO6   H  HOH1  0   0.521  -23.8186  85.0996  28.8665
 B44  HO8   H  HOH1  0   0.513  -19.5733  82.4259  28.5365
 B44  HO3   H  HOH1  0   0.463  -22.2830  84.0825  23.0374
 B44  HO4   H  HOH1  0   0.457  -19.1417  84.8610  21.2836
 B44  H13   H  HCR5  0   0.296  -18.9800  80.6926  24.4516
 B44  HN6   H  HNH1  0   0.400  -18.1098  76.4083  22.5649
 B44  H10   H  HCH2  0   0.258  -17.8261  75.5444  19.7626
 B44  H10A  H  HCH2  0   0.237  -16.4743  75.2329  20.8392
 B44  H11   H  HCH2  0   0.256  -19.3445  74.2428  21.1833
 B44  H11A  H  HCH2  0   0.264  -17.9537  73.2911  20.6910
 B44  H18   H  HCR6  0   0.257  -19.8491  74.5231  23.5000
 B44  H17   H  HCR6  0   0.256  -19.3063  74.1067  25.8686
 B44  H16   H  HCR6  0   0.256  -17.1009  73.1676  26.4900
 B44  H15   H  HCR6  0   0.256  -15.4469  72.6527  24.7228
 B44  H14   H  HCR6  0   0.251  -15.9861  73.0824  22.3583

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
 B44  O1   C1    single    1.431  0.020  1.431
 B44  O1   P1    single    1.582  0.020  1.582
 B44  N3   C7    aromatic  1.333  0.020  1.333
 B44  C7   C8    aromatic  1.384  0.020  1.384
 B44  C7   N9    aromatic  1.364  0.020  1.364
 B44  C5   O2    single    1.400  0.020  1.400
 B44  O2   C2    single    1.422  0.020  1.422
 B44  C6   N1    aromatic  1.332  0.020  1.332
 B44  C6   N3    aromatic  1.321  0.020  1.321
 B44  C6   H6    single    0.930  0.020  1.080
 B44  C2   C1    single    1.506  0.020  1.506
 B44  C1   H1    single    0.970  0.020  1.090
 B44  C1   H1A   single    0.970  0.020  1.090
 B44  N1   C9    aromatic  1.336  0.020  1.336
 B44  C4   C5    single    1.541  0.020  1.541
 B44  N9   C5    single    1.455  0.020  1.455
 B44  C5   H5    single    0.970  0.020  1.090
 B44  O4   C4    single    1.398  0.020  1.398
 B44  C4   C3    single    1.530  0.020  1.530
 B44  C4   H4    single    0.970  0.020  1.090
 B44  O3   C3    single    1.394  0.020  1.394
 B44  C3   C2    single    1.533  0.020  1.533
 B44  C3   H3    single    0.970  0.020  1.090
 B44  C2   H2    single    0.970  0.020  1.090
 B44  P3   O13   single    1.579  0.020  1.579
 B44  O13  HO13  single    0.850  0.020  0.980
 B44  O10  P3    double    1.466  0.020  1.466
 B44  P3   O7    single    1.587  0.020  1.587
 B44  P3   O12   single    1.642  0.020  1.642
 B44  O7   HO7   single    0.850  0.020  0.980
 B44  O12  P2    single    1.607  0.020  1.607
 B44  O11  P2    single    1.605  0.020  1.605
 B44  P2   O9    double    1.474  0.020  1.474
 B44  P2   O6    single    1.572  0.020  1.572
 B44  O6   HO6   single    0.850  0.020  0.980
 B44  P1   O11   single    1.629  0.020  1.629
 B44  O5   P1    double    1.465  0.020  1.465
 B44  P1   O8    single    1.587  0.020  1.587
 B44  O8   HO8   single    0.850  0.020  0.980
 B44  O3   HO3   single    0.850  0.020  0.980
 B44  O4   HO4   single    0.850  0.020  0.980
 B44  N9   C13   aromatic  1.369  0.020  1.369
 B44  N7   C13   aromatic  1.302  0.020  1.302
 B44  C13  H13   single    0.930  0.020  1.080
 B44  C8   N7    aromatic  1.369  0.020  1.369
 B44  C9   C8    aromatic  1.409  0.020  1.409
 B44  C9   N6    single    1.337  0.020  1.337
 B44  C10  N6    single    1.445  0.020  1.445
 B44  N6   HN6   single    0.860  0.020  1.020
 B44  C10  C11   single    1.527  0.020  1.527
 B44  C10  H10   single    0.970  0.020  1.090
 B44  C10  H10A  single    0.970  0.020  1.090
 B44  C11  C12   single    1.505  0.020  1.505
 B44  C11  H11   single    0.970  0.020  1.090
 B44  C11  H11A  single    0.970  0.020  1.090
 B44  C12  C14   aromatic  1.395  0.020  1.395
 B44  C12  C18   aromatic  1.393  0.020  1.393
 B44  C18  C17   aromatic  1.390  0.020  1.390
 B44  C18  H18   single    0.930  0.020  1.080
 B44  C17  C16   aromatic  1.387  0.020  1.387
 B44  C17  H17   single    0.930  0.020  1.080
 B44  C15  C16   aromatic  1.390  0.020  1.390
 B44  C16  H16   single    0.930  0.020  1.080
 B44  C14  C15   aromatic  1.387  0.020  1.387
 B44  C15  H15   single    0.930  0.020  1.080
 B44  C14  H14   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
 B44  P1    O1   C1   124.12  3.000
 B44  C8    C7   N3   126.61  3.000
 B44  C8    C7   N9   105.30  3.000
 B44  N3    C7   N9   128.09  3.000
 B44  C2    O2   C5   110.68  3.000
 B44  H6    C6   N3   116.15  3.000
 B44  H6    C6   N1   115.38  3.000
 B44  N3    C6   N1   128.47  3.000
 B44  H1A   C1   H1   108.07  3.000
 B44  H1A   C1   C2   110.41  3.000
 B44  H1    C1   C2   108.23  3.000
 B44  H1A   C1   O1   109.97  3.000
 B44  H1    C1   O1   111.03  3.000
 B44  C2    C1   O1   109.12  3.000
 B44  C9    N1   C6   119.23  3.000
 B44  H5    C5   N9   107.04  3.000
 B44  H5    C5   C4   110.67  3.000
 B44  N9    C5   C4   112.43  3.000
 B44  H5    C5   O2   110.74  3.000
 B44  N9    C5   O2   108.78  3.000
 B44  C4    C5   O2   107.20  3.000
 B44  H4    C4   O4   106.47  3.000
 B44  H4    C4   C3   112.21  3.000
 B44  O4    C4   C3   113.85  3.000
 B44  H4    C4   C5   111.21  3.000
 B44  C3    C4   C5   100.80  3.000
 B44  O4    C4   C5   112.42  3.000
 B44  H3    C3   O3   111.78  3.000
 B44  H3    C3   C2   109.55  3.000
 B44  O3    C3   C2   114.05  3.000
 B44  H3    C3   C4   107.68  3.000
 B44  C2    C3   C4   100.98  3.000
 B44  O3    C3   C4   112.15  3.000
 B44  H2    C2   C3   109.50  3.000
 B44  H2    C2   C1   105.34  3.000
 B44  C3    C2   C1   116.62  3.000
 B44  H2    C2   O2   110.24  3.000
 B44  C3    C2   O2   104.54  3.000
 B44  C1    C2   O2   110.61  3.000
 B44  HO13  O13  P3   116.44  3.000
 B44  O12   P3   O10  109.78  3.000
 B44  O12   P3   O7   103.80  3.000
 B44  O10   P3   O7   119.04  3.000
 B44  O12   P3   O13  105.64  3.000
 B44  O7    P3   O13  103.12  3.000
 B44  O10   P3   O13  114.20  3.000
 B44  HO7   O7   P3   115.66  3.000
 B44  P2    O12  P3   125.55  3.000
 B44  O11   P2   O9   115.58  3.000
 B44  O9    P2   O6   119.92  3.000
 B44  O11   P2   O6    99.93  3.000
 B44  O6    P2   O12  104.05  3.000
 B44  O9    P2   O12  113.32  3.000
 B44  O11   P2   O12  101.61  3.000
 B44  HO6   O6   P2   115.42  3.000
 B44  P1    O11  P2   127.71  3.000
 B44  O8    P1   O5   118.72  3.000
 B44  O8    P1   O11   99.27  3.000
 B44  O5    P1   O11  115.61  3.000
 B44  O8    P1   O1   108.16  3.000
 B44  O5    P1   O1   112.38  3.000
 B44  O11   P1   O1   100.52  3.000
 B44  HO8   O8   P1   115.20  3.000
 B44  HO3   O3   C3   108.96  3.000
 B44  HO4   O4   C4   111.01  3.000
 B44  C13   N9   C5   129.25  3.000
 B44  C13   N9   C7   106.24  3.000
 B44  C5    N9   C7   124.51  3.000
 B44  C6    N3   C7   111.56  3.000
 B44  H13   C13  N7   124.66  3.000
 B44  H13   C13  N9   122.16  3.000
 B44  N7    C13  N9   113.18  3.000
 B44  C8    N7   C13  104.49  3.000
 B44  C9    C8   N7   132.92  3.000
 B44  C9    C8   C7   116.28  3.000
 B44  N7    C8   C7   110.79  3.000
 B44  N6    C9   C8   121.71  3.000
 B44  N6    C9   N1   120.44  3.000
 B44  C8    C9   N1   117.84  3.000
 B44  HN6   N6   C10  117.61  3.000
 B44  HN6   N6   C9   116.41  3.000
 B44  C10   N6   C9   124.59  3.000
 B44  H10A  C10  H10  107.00  3.000
 B44  H10A  C10  C11  109.86  3.000
 B44  H10   C10  C11  109.49  3.000
 B44  H10A  C10  N6   110.82  3.000
 B44  H10   C10  N6   108.91  3.000
 B44  C11   C10  N6   110.67  3.000
 B44  H11A  C11  H11  107.01  3.000
 B44  H11A  C11  C12  110.07  3.000
 B44  H11   C11  C12  110.09  3.000
 B44  H11A  C11  C10  107.51  3.000
 B44  H11   C11  C10  109.19  3.000
 B44  C12   C11  C10  112.76  3.000
 B44  C14   C12  C18  118.52  3.000
 B44  C18   C12  C11  120.98  3.000
 B44  C14   C12  C11  120.47  3.000
 B44  H18   C18  C17  119.70  3.000
 B44  H18   C18  C12  119.44  3.000
 B44  C17   C18  C12  120.86  3.000
 B44  H17   C17  C16  120.14  3.000
 B44  H17   C17  C18  119.80  3.000
 B44  C16   C17  C18  120.06  3.000
 B44  H16   C16  C15  120.14  3.000
 B44  H16   C16  C17  120.26  3.000
 B44  C15   C16  C17  119.60  3.000
 B44  H15   C15  C14  119.87  3.000
 B44  H15   C15  C16  119.97  3.000
 B44  C14   C15  C16  120.16  3.000
 B44  H14   C14  C15  119.69  3.000
 B44  H14   C14  C12  119.51  3.000
 B44  C15   C14  C12  120.80  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
 B44  CONST_01  N1   C6   N3   C7      0.00   0.0  0
 B44  CONST_02  C13  N7   C8   C7      0.00   0.0  0
 B44  CONST_03  N1   C9   C8   C7      0.00   0.0  0
 B44  CONST_04  N7   C13  N9   C7      0.00   0.0  0
 B44  CONST_05  C8   C9   N1   C6      0.00   0.0  0
 B44  CONST_06  C8   C7   N3   C6      0.00   0.0  0
 B44  CONST_07  N9   C7   N3   C6    180.00   0.0  0
 B44  CONST_08  N7   C8   C9   N1    180.00   0.0  0
 B44  CONST_09  N7   C8   C7   N9      0.00   0.0  0
 B44  CONST_10  C9   C8   C7   N9    180.00   0.0  0
 B44  CONST_11  C8   N7   C13  N9      0.00   0.0  0
 B44  CONST_12  N7   C8   C7   N3    180.00   0.0  0
 B44  CONST_13  C9   C8   C7   N3      0.00   0.0  0
 B44  CONST_14  C13  N9   C7   N3    180.00   0.0  0
 B44  CONST_15  C9   N1   C6   N3      0.00   0.0  0
 B44  CONST_16  C8   C7   N9   C13     0.00   0.0  0
 B44  CONST_17  C9   C8   N7   C13   180.00   0.0  0
 B44  CONST_18  C16  C15  C14  C12     0.00   0.0  0
 B44  CONST_19  C16  C17  C18  C12     0.00   0.0  0
 B44  CONST_20  C15  C14  C12  C18     0.00   0.0  0
 B44  CONST_21  C15  C16  C17  C18     0.00   0.0  0
 B44  CONST_22  C14  C12  C18  C17     0.00   0.0  0
 B44  CONST_23  C14  C15  C16  C17     0.00   0.0  0
 B44  CONST_24  N3   C7   N9   C5      0.00   0.0  0
 B44  CONST_25  C8   C7   N9   C5    180.00   0.0  0
 B44  CONST_26  N7   C13  N9   C5    180.00   0.0  0
 B44  CONST_27  N6   C9   C8   C7    180.00   0.0  0
 B44  CONST_28  N6   C9   N1   C6    180.00   0.0  0
 B44  CONST_29  N6   C9   C8   N7      0.00   0.0  0
 B44  CONST_30  C15  C14  C12  C11   180.00   0.0  0
 B44  CONST_31  C17  C18  C12  C11   180.00   0.0  0
 B44  CONST_32  H6   C6   N3   C7    180.00   0.0  0
 B44  CONST_33  H13  C13  N9   C7    180.00   0.0  0
 B44  CONST_34  H15  C15  C14  C12   180.00   0.0  0
 B44  CONST_35  H17  C17  C18  C12   180.00   0.0  0
 B44  CONST_36  H14  C14  C12  C18   180.00   0.0  0
 B44  CONST_37  H16  C16  C17  C18   180.00   0.0  0
 B44  CONST_38  H18  C18  C17  C16   180.00   0.0  0
 B44  CONST_39  C10  N6   C9   N1      0.00   0.0  0
 B44  CONST_40  C10  N6   C9   C8    180.00   0.0  0
 B44  CONST_41  HN6  N6   C9   N1    180.00   0.0  0
 B44  Var_01    C14  C12  C11  C10   -74.63  30.0  2
 B44  Var_02    C11  C10  N6   C9   -158.21  30.0  1
 B44  Var_03    C12  C11  C10  N6    -59.53  30.0  3
 B44  Var_04    O11  P1   O1   C1     61.77  30.0  3
 B44  Var_05    O11  P2   O12  P3     96.23  30.0  3
 B44  Var_06    H1   C1   O1   P1    -51.68  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 B44  chir_01  C5  O2   C4   N9  positiv
 B44  chir_02  C4  O4   C5   C3  negativ
 B44  chir_03  C3  O3   C2   C4  positiv
 B44  chir_04  C2  O2   C3   C1  negativ
 B44  chir_05  P2  O11  O9   O6  both
 B44  chir_06  P1  O5   O11  O1  both

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
 B44  plan-1  C11  0.020
 B44  plan-1  C12  0.020
 B44  plan-1  C18  0.020
 B44  plan-1  C17  0.020
 B44  plan-1  C16  0.020
 B44  plan-1  C15  0.020
 B44  plan-1  C14  0.020
 B44  plan-1  H18  0.020
 B44  plan-1  H17  0.020
 B44  plan-1  H16  0.020
 B44  plan-1  H15  0.020
 B44  plan-1  H14  0.020
 B44  plan-2  C7   0.020
 B44  plan-2  C6   0.020
 B44  plan-2  N1   0.020
 B44  plan-2  C5   0.020
 B44  plan-2  N9   0.020
 B44  plan-2  N3   0.020
 B44  plan-2  C13  0.020
 B44  plan-2  N7   0.020
 B44  plan-2  C8   0.020
 B44  plan-2  C9   0.020
 B44  plan-2  N6   0.020
 B44  plan-2  H6   0.020
 B44  plan-2  H13  0.020
 B44  plan-3  C9   0.020
 B44  plan-3  N6   0.020
 B44  plan-3  C10  0.020
 B44  plan-3  HN6  0.020

