# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 20:39:26 2020
#   Inital geometry file: a 103 line input string
#   Ligand name: 3,3'-(2,4-diaminopteridine-6,7-diyl)diphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(N)c2nc(c3cccc(O)c3)c(nc2n1)c4cccc(O)c4
#
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
 B6J  B6J  3,3'-(2,4-diaminopteridine-6,7-diyl)diphenol  ligand  40  26  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_B6J
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
 B6J  C4   C  CR16  0  -0.376  -1.2430  -2.6744  -0.2998
 B6J  C14  C  CR6   0   0.482   3.6474  -1.1705   0.0723
 B6J  C5   C  CR6   0   0.371  -2.3475  -3.4905  -0.0740
 B6J  C6   C  CR16  0  -0.390  -3.3300  -3.0917   0.8283
 B6J  C11  C  CR66  0   0.383   2.3385   0.8615  -0.0617
 B6J  C8   C  CR6   0   0.172   0.0813  -0.6309   0.1340
 B6J  C9   C  CR6   0   0.191   0.0515   0.7805  -0.0694
 B6J  C12  C  CR66  0   0.013   2.3497  -0.5388   0.0459
 B6J  C3   C  CR6   0   0.030  -1.1244  -1.4559   0.3598
 B6J  C1   C  CR16  0  -0.227  -3.1972  -1.8816   1.4944
 B6J  C2   C  CR16  0  -0.298  -2.1066  -1.0590   1.2663
 B6J  O7   O  OH1   0  -0.634  -2.4135  -4.6538  -0.7526
 B6J  N10  N  N     0  -0.409   1.1534   1.4925  -0.1372
 B6J  N13  N  N     0  -0.387   1.2390  -1.2550   0.1558
 B6J  N15  N  N     0  -0.502   4.7377  -0.4406   0.0158
 B6J  C16  C  CR6   0   0.549   4.5932   0.9020  -0.0655
 B6J  N17  N  N     0  -0.511   3.4595   1.5899  -0.1126
 B6J  N18  N  NH2   0  -0.813   5.7374   1.5973  -0.0885
 B6J  C20  C  CR6   0   0.027  -1.2166   1.5219  -0.2483
 B6J  C21  C  CR16  0  -0.291  -2.1881   1.0646  -1.1367
 B6J  C22  C  CR16  0  -0.227  -3.3490   1.7993  -1.3111
 B6J  C23  C  CR16  0  -0.386  -3.5621   2.9727  -0.6021
 B6J  C24  C  CR6   0   0.371  -2.5891   3.4306   0.2825
 B6J  C25  C  CR16  0  -0.369  -1.4102   2.7094   0.4474
 B6J  O26  O  OH1   0  -0.633  -2.7362   4.5624   0.9994
 B6J  H1   H  HCR6  0   0.258  -0.4783  -2.9913  -0.9984
 B6J  H2   H  HCR6  0   0.272  -4.1916  -3.7231   1.0141
 B6J  H3   H  HCR6  0   0.261  -3.9575  -1.5827   2.2042
 B6J  H4   H  HCR6  0   0.250  -2.0170  -0.1236   1.8019
 B6J  H5   H  HOH1  0   0.474  -3.2089  -5.1393  -0.5075
 B6J  H6   H  HNH2  0   0.401   6.6196   1.1205  -0.1442
 B6J  H7   H  HNH2  0   0.400   5.7191   2.5924  -0.2239
 B6J  H8   H  HNH2  0   0.414   2.8881  -3.0428   0.2575
 B6J  H9   H  HNH2  0   0.408   4.6165  -2.9488   0.2373
 B6J  H10  H  HCR6  0   0.255  -2.0375   0.1519  -1.6972
 B6J  H11  H  HCR6  0   0.263  -4.1034   1.4566  -2.0070
 B6J  H12  H  HCR6  0   0.274  -4.4814   3.5306  -0.7399
 B6J  H13  H  HCR6  0   0.261  -0.6524   3.0708   1.1314
 B6J  H14  H  HOH1  0   0.475  -3.5911   4.9663   0.8138
 B6J  N19  N  NH2   0  -0.803   3.7241  -2.4933   0.1498

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
 B6J  N19  C14  single    1.327  0.020  1.327
 B6J  N15  C14  aromatic  1.313  0.020  1.313
 B6J  N15  C16  aromatic  1.353  0.020  1.353
 B6J  C14  C12  aromatic  1.443  0.020  1.443
 B6J  N18  C16  single    1.339  0.020  1.339
 B6J  C16  N17  aromatic  1.327  0.020  1.327
 B6J  O7   C5   single    1.348  0.020  1.348
 B6J  C12  N13  aromatic  1.326  0.020  1.326
 B6J  C12  C11  aromatic  1.404  0.020  1.404
 B6J  N13  C8   aromatic  1.315  0.020  1.315
 B6J  N17  C11  aromatic  1.338  0.020  1.338
 B6J  C4   C5   aromatic  1.392  0.020  1.392
 B6J  C4   C3   aromatic  1.391  0.020  1.391
 B6J  C5   C6   aromatic  1.392  0.020  1.392
 B6J  C11  N10  aromatic  1.345  0.020  1.345
 B6J  C8   C3   single    1.478  0.020  1.478
 B6J  C8   C9   aromatic  1.426  0.020  1.426
 B6J  C3   C2   aromatic  1.394  0.020  1.394
 B6J  N10  C9   aromatic  1.314  0.020  1.314
 B6J  C6   C1   aromatic  1.388  0.020  1.388
 B6J  C9   C20  single    1.480  0.020  1.480
 B6J  C2   C1   aromatic  1.385  0.020  1.385
 B6J  C20  C21  aromatic  1.394  0.020  1.394
 B6J  C20  C25  aromatic  1.390  0.020  1.390
 B6J  C21  C22  aromatic  1.385  0.020  1.385
 B6J  C22  C23  aromatic  1.387  0.020  1.387
 B6J  C25  C24  aromatic  1.392  0.020  1.392
 B6J  C23  C24  aromatic  1.392  0.020  1.392
 B6J  C24  O26  single    1.348  0.020  1.348
 B6J  C4   H1   single    0.930  0.020  1.080
 B6J  C6   H2   single    0.930  0.020  1.080
 B6J  C1   H3   single    0.930  0.020  1.080
 B6J  C2   H4   single    0.930  0.020  1.080
 B6J  O7   H5   single    0.850  0.020  0.980
 B6J  N18  H6   single    0.860  0.020  1.020
 B6J  N18  H7   single    0.860  0.020  1.020
 B6J  N19  H8   single    0.860  0.020  1.020
 B6J  N19  H9   single    0.860  0.020  1.020
 B6J  C21  H10  single    0.930  0.020  1.080
 B6J  C22  H11  single    0.930  0.020  1.080
 B6J  C23  H12  single    0.930  0.020  1.080
 B6J  C25  H13  single    0.930  0.020  1.080
 B6J  O26  H14  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
 B6J  H1   C4   C3   120.13  3.000
 B6J  H1   C4   C5   119.56  3.000
 B6J  C3   C4   C5   120.30  3.000
 B6J  N19  C14  N15  120.56  3.000
 B6J  N15  C14  C12  120.15  3.000
 B6J  N19  C14  C12  119.29  3.000
 B6J  O7   C5   C6   122.60  3.000
 B6J  C6   C5   C4   119.82  3.000
 B6J  O7   C5   C4   117.59  3.000
 B6J  H2   C6   C1   120.11  3.000
 B6J  H2   C6   C5   120.33  3.000
 B6J  C1   C6   C5   119.56  3.000
 B6J  N17  C11  N10  118.74  3.000
 B6J  N10  C11  C12  118.64  3.000
 B6J  N17  C11  C12  122.62  3.000
 B6J  N13  C8   C3   116.77  3.000
 B6J  C3   C8   C9   123.85  3.000
 B6J  N13  C8   C9   119.36  3.000
 B6J  C20  C9   N10  116.17  3.000
 B6J  C20  C9   C8   122.07  3.000
 B6J  N10  C9   C8   121.75  3.000
 B6J  N13  C12  C11  122.55  3.000
 B6J  C11  C12  C14  116.42  3.000
 B6J  N13  C12  C14  121.00  3.000
 B6J  C2   C3   C8   121.00  3.000
 B6J  C2   C3   C4   119.84  3.000
 B6J  C8   C3   C4   119.09  3.000
 B6J  H3   C1   C2   119.82  3.000
 B6J  H3   C1   C6   119.24  3.000
 B6J  C2   C1   C6   120.95  3.000
 B6J  H4   C2   C1   119.83  3.000
 B6J  H4   C2   C3   120.64  3.000
 B6J  C1   C2   C3   119.52  3.000
 B6J  H5   O7   C5   110.31  3.000
 B6J  C9   N10  C11  118.82  3.000
 B6J  C12  N13  C8   118.65  3.000
 B6J  C16  N15  C14  117.74  3.000
 B6J  N18  C16  N17  117.40  3.000
 B6J  N17  C16  N15  127.44  3.000
 B6J  N18  C16  N15  115.15  3.000
 B6J  C16  N17  C11  115.61  3.000
 B6J  H7   N18  H6   118.61  3.000
 B6J  H7   N18  C16  120.08  3.000
 B6J  H6   N18  C16  120.33  3.000
 B6J  C25  C20  C21  120.16  3.000
 B6J  C25  C20  C9   119.14  3.000
 B6J  C21  C20  C9   120.67  3.000
 B6J  H10  C21  C22  119.94  3.000
 B6J  H10  C21  C20  120.68  3.000
 B6J  C22  C21  C20  119.38  3.000
 B6J  H11  C22  C23  119.30  3.000
 B6J  H11  C22  C21  119.83  3.000
 B6J  C23  C22  C21  120.87  3.000
 B6J  H12  C23  C24  120.27  3.000
 B6J  H12  C23  C22  120.03  3.000
 B6J  C24  C23  C22  119.69  3.000
 B6J  O26  C24  C25  117.68  3.000
 B6J  O26  C24  C23  122.53  3.000
 B6J  C25  C24  C23  119.79  3.000
 B6J  H13  C25  C24  119.65  3.000
 B6J  H13  C25  C20  120.25  3.000
 B6J  C24  C25  C20  120.09  3.000
 B6J  H14  O26  C24  110.26  3.000
 B6J  H9   N19  H8   118.72  3.000
 B6J  H9   N19  C14  120.52  3.000
 B6J  H8   N19  C14  120.17  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
 B6J  CONST_01  C1   C6   C5   C4     0.00  0.0  0
 B6J  CONST_04  C1   C2   C3   C4     0.00  0.0  0
 B6J  CONST_05  N17  C16  N15  C14    0.00  0.0  0
 B6J  CONST_06  C8   N13  C12  C14  180.00  0.0  0
 B6J  CONST_07  N17  C11  C12  C14    0.00  0.0  0
 B6J  CONST_08  N10  C11  C12  C14  180.00  0.0  0
 B6J  CONST_09  C8   C3   C4   C5   180.00  0.0  0
 B6J  CONST_10  C2   C3   C4   C5     0.00  0.0  0
 B6J  CONST_11  C2   C1   C6   C5     0.00  0.0  0
 B6J  CONST_12  C3   C4   C5   C6     0.00  0.0  0
 B6J  CONST_13  C3   C2   C1   C6     0.00  0.0  0
 B6J  CONST_14  N15  C14  C12  C11    0.00  0.0  0
 B6J  CONST_15  C8   N13  C12  C11    0.00  0.0  0
 B6J  CONST_16  N15  C16  N17  C11    0.00  0.0  0
 B6J  CONST_17  C8   C9   N10  C11    0.00  0.0  0
 B6J  CONST_18  C20  C9   N10  C11  180.00  0.0  0
 B6J  CONST_19  C1   C2   C3   C8   180.00  0.0  0
 B6J  CONST_22  C12  N13  C8   C9     0.00  0.0  0
 B6J  CONST_24  C12  C11  N10  C9     0.00  0.0  0
 B6J  CONST_25  N17  C11  N10  C9   180.00  0.0  0
 B6J  CONST_26  C22  C21  C20  C9   180.00  0.0  0
 B6J  CONST_27  C24  C25  C20  C9   180.00  0.0  0
 B6J  CONST_28  C16  N15  C14  C12    0.00  0.0  0
 B6J  CONST_29  C3   C8   N13  C12  180.00  0.0  0
 B6J  CONST_30  C16  N17  C11  C12    0.00  0.0  0
 B6J  CONST_31  N10  C9   C8   C3   180.00  0.0  0
 B6J  CONST_32  C20  C9   C8   C3     0.00  0.0  0
 B6J  CONST_34  N13  C12  C11  N10    0.00  0.0  0
 B6J  CONST_35  C16  N17  C11  N10  180.00  0.0  0
 B6J  CONST_36  N13  C8   C9   N10    0.00  0.0  0
 B6J  CONST_39  N15  C14  C12  N13  180.00  0.0  0
 B6J  CONST_40  N17  C11  C12  N13  180.00  0.0  0
 B6J  CONST_41  C20  C9   C8   N13  180.00  0.0  0
 B6J  CONST_42  C23  C22  C21  C20    0.00  0.0  0
 B6J  CONST_43  C23  C24  C25  C20    0.00  0.0  0
 B6J  CONST_44  C24  C25  C20  C21    0.00  0.0  0
 B6J  CONST_45  C24  C23  C22  C21    0.00  0.0  0
 B6J  CONST_46  C25  C20  C21  C22    0.00  0.0  0
 B6J  CONST_47  C25  C24  C23  C22    0.00  0.0  0
 B6J  CONST_48  N18  C16  N15  C14  180.00  0.0  0
 B6J  CONST_49  N19  C14  C12  C11  180.00  0.0  0
 B6J  CONST_50  N18  C16  N17  C11  180.00  0.0  0
 B6J  CONST_51  O7   C5   C4   C3   180.00  0.0  0
 B6J  CONST_52  O7   C5   C6   C1   180.00  0.0  0
 B6J  CONST_53  N19  C14  C12  N13    0.00  0.0  0
 B6J  CONST_54  N19  C14  N15  C16  180.00  0.0  0
 B6J  CONST_55  O26  C24  C25  C20  180.00  0.0  0
 B6J  CONST_56  O26  C24  C23  C22  180.00  0.0  0
 B6J  CONST_57  H2   C6   C5   C4   180.00  0.0  0
 B6J  CONST_58  H4   C2   C3   C4   180.00  0.0  0
 B6J  CONST_59  H3   C1   C6   C5   180.00  0.0  0
 B6J  CONST_60  H1   C4   C5   C6   180.00  0.0  0
 B6J  CONST_61  H10  C21  C20  C9     0.00  0.0  0
 B6J  CONST_62  H13  C25  C20  C9     0.00  0.0  0
 B6J  CONST_63  H11  C22  C21  C20  180.00  0.0  0
 B6J  CONST_64  H12  C23  C22  C21  180.00  0.0  0
 B6J  CONST_65  H8   N19  C14  C12    0.00  0.0  0
 B6J  CONST_66  H9   N19  C14  C12  180.00  0.0  0
 B6J  CONST_67  H6   N18  C16  N15    0.00  0.0  0
 B6J  CONST_68  H7   N18  C16  N15  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
 B6J  plan-1  C4   0.020
 B6J  plan-1  C5   0.020
 B6J  plan-1  C6   0.020
 B6J  plan-1  C8   0.020
 B6J  plan-1  C3   0.020
 B6J  plan-1  C1   0.020
 B6J  plan-1  C2   0.020
 B6J  plan-1  O7   0.020
 B6J  plan-1  H1   0.020
 B6J  plan-1  H2   0.020
 B6J  plan-1  H3   0.020
 B6J  plan-1  H4   0.020
 B6J  plan-2  C9   0.020
 B6J  plan-2  C20  0.020
 B6J  plan-2  C21  0.020
 B6J  plan-2  C22  0.020
 B6J  plan-2  C23  0.020
 B6J  plan-2  C24  0.020
 B6J  plan-2  C25  0.020
 B6J  plan-2  O26  0.020
 B6J  plan-2  H10  0.020
 B6J  plan-2  H11  0.020
 B6J  plan-2  H12  0.020
 B6J  plan-2  H13  0.020
 B6J  plan-3  C14  0.020
 B6J  plan-3  C11  0.020
 B6J  plan-3  C8   0.020
 B6J  plan-3  C9   0.020
 B6J  plan-3  C12  0.020
 B6J  plan-3  C3   0.020
 B6J  plan-3  N10  0.020
 B6J  plan-3  N13  0.020
 B6J  plan-3  N15  0.020
 B6J  plan-3  C16  0.020
 B6J  plan-3  N17  0.020
 B6J  plan-3  N18  0.020
 B6J  plan-3  C20  0.020
 B6J  plan-3  N19  0.020
 B6J  plan-4  C16  0.020
 B6J  plan-4  N18  0.020
 B6J  plan-4  H6   0.020
 B6J  plan-4  H7   0.020
 B6J  plan-5  C14  0.020
 B6J  plan-5  H8   0.020
 B6J  plan-5  H9   0.020
 B6J  plan-5  N19  0.020

