# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 15:58:27 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: 6-(3-bromophenyl)pteridine-2,4,7-triamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(N)c2nc(c(N)nc2n1)c3cccc(Br)c3
#
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
 AUG  AUG  6-(3-bromophenyl)pteridine-2,4,7-triamine  ligand  30  20  .  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_AUG
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
 AUG  N01  N   N     0  -0.510  -4.3855   1.7324  -0.2552
 AUG  C02  C   CR6   0   0.540  -5.0548   0.6473   0.1837
 AUG  N03  N   N     0  -0.516  -4.5573  -0.5484   0.4784
 AUG  C04  C   CR66  0   0.389  -3.2359  -0.6856   0.3163
 AUG  C05  C   CR66  0  -0.017  -2.4282   0.3698  -0.1422
 AUG  C06  C   CR6   0   0.472  -3.0828   1.6126  -0.4217
 AUG  N07  N   N     0  -0.456  -2.6737  -1.8663   0.6176
 AUG  C08  C   CR6   0   0.421  -1.3753  -2.0075   0.4431
 AUG  C09  C   CR6   0   0.095  -0.5639  -0.9345  -0.0852
 AUG  N10  N   N     0  -0.383  -1.1154   0.2200  -0.3329
 AUG  C11  C   CR6   0   0.055   0.8866  -1.0668  -0.3314
 AUG  C12  C   CR16  0  -0.305   1.4236  -2.1595  -1.0116
 AUG  C13  C   CR16  0  -0.232   2.7853  -2.2257  -1.2652
 AUG  C14  C   CR16  0  -0.237   3.6352  -1.2117  -0.8489
 AUG  C15  C   CR6   0  -0.094   3.0912  -0.1244  -0.1800
 AUG  C16  C   CR16  0  -0.260   1.7340  -0.0376   0.0793
 AUG  N17  N   NH2   0  -0.809  -2.3735   2.6510  -0.8547
 AUG  N18  N   NH2   0  -0.815  -6.3754   0.8199   0.3585
 AUG  N19  N   NH2   0  -0.827  -0.8273  -3.1913   0.7699
 AUG  BR   BR  BR    0  -0.042   4.2287   1.2707   0.3937
 AUG  H1   H   HCR6  0   0.277   0.7817  -2.9540  -1.3697
 AUG  H2   H   HCR6  0   0.275   3.1922  -3.0736  -1.7993
 AUG  H3   H   HCR6  0   0.284   4.6962  -1.2747  -1.0485
 AUG  H4   H   HCR6  0   0.277   1.3219   0.8164   0.6003
 AUG  H5   H   HNH2  0   0.410  -1.3788   2.5733  -0.9769
 AUG  H6   H   HNH2  0   0.404  -2.8206   3.5299  -1.0498
 AUG  H7   H   HNH2  0   0.396  -6.8180   1.6548   0.0183
 AUG  H8   H   HNH2  0   0.396  -6.9565   0.0255   0.5597
 AUG  H9   H   HNH2  0   0.400  -1.4010  -3.8480   1.2731
 AUG  H10  H   HNH2  0   0.410   0.1656  -3.2818   0.8985

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
 AUG  BR   C15  single    1.889  0.020  1.889
 AUG  C15  C14  aromatic  1.388  0.020  1.388
 AUG  C15  C16  aromatic  1.384  0.020  1.384
 AUG  C14  C13  aromatic  1.387  0.020  1.387
 AUG  C16  C11  aromatic  1.395  0.020  1.395
 AUG  C13  C12  aromatic  1.387  0.020  1.387
 AUG  C11  C12  aromatic  1.395  0.020  1.395
 AUG  C11  C09  single    1.477  0.020  1.477
 AUG  N19  C08  single    1.345  0.020  1.345
 AUG  C09  C08  aromatic  1.445  0.020  1.445
 AUG  C09  N10  aromatic  1.303  0.020  1.303
 AUG  C08  N07  aromatic  1.318  0.020  1.318
 AUG  N10  C05  aromatic  1.335  0.020  1.335
 AUG  N07  C04  aromatic  1.342  0.020  1.342
 AUG  C05  C04  aromatic  1.406  0.020  1.406
 AUG  C05  C06  aromatic  1.432  0.020  1.432
 AUG  N17  C06  single    1.330  0.020  1.330
 AUG  C04  N03  aromatic  1.338  0.020  1.338
 AUG  C06  N01  aromatic  1.319  0.020  1.319
 AUG  N03  C02  aromatic  1.328  0.020  1.328
 AUG  N01  C02  aromatic  1.348  0.020  1.348
 AUG  C02  N18  single    1.343  0.020  1.343
 AUG  C12  H1   single    0.930  0.020  1.080
 AUG  C13  H2   single    0.930  0.020  1.080
 AUG  C14  H3   single    0.930  0.020  1.080
 AUG  C16  H4   single    0.930  0.020  1.080
 AUG  N17  H5   single    0.860  0.020  1.020
 AUG  N17  H6   single    0.860  0.020  1.020
 AUG  N18  H7   single    0.860  0.020  1.020
 AUG  N18  H8   single    0.860  0.020  1.020
 AUG  N19  H9   single    0.890  0.020  1.040
 AUG  N19  H10  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
 AUG  C06  N01  C02  117.28  3.000
 AUG  N18  C02  N03  117.06  3.000
 AUG  N18  C02  N01  115.28  3.000
 AUG  N03  C02  N01  127.65  3.000
 AUG  C04  N03  C02  115.80  3.000
 AUG  N07  C04  C05  119.54  3.000
 AUG  C05  C04  N03  121.99  3.000
 AUG  N07  C04  N03  118.47  3.000
 AUG  N10  C05  C06  121.26  3.000
 AUG  C06  C05  C04  116.90  3.000
 AUG  N10  C05  C04  121.83  3.000
 AUG  N17  C06  C05  119.82  3.000
 AUG  N17  C06  N01  119.80  3.000
 AUG  C05  C06  N01  120.38  3.000
 AUG  C08  N07  C04  118.51  3.000
 AUG  N19  C08  C09  120.91  3.000
 AUG  C09  C08  N07  121.47  3.000
 AUG  N19  C08  N07  117.62  3.000
 AUG  C11  C09  N10  117.59  3.000
 AUG  N10  C09  C08  119.32  3.000
 AUG  C11  C09  C08  123.07  3.000
 AUG  C09  N10  C05  119.23  3.000
 AUG  C16  C11  C12  119.19  3.000
 AUG  C12  C11  C09  121.97  3.000
 AUG  C16  C11  C09  118.77  3.000
 AUG  H1   C12  C13  119.13  3.000
 AUG  H1   C12  C11  120.54  3.000
 AUG  C13  C12  C11  120.31  3.000
 AUG  H2   C13  C14  119.39  3.000
 AUG  H2   C13  C12  119.81  3.000
 AUG  C14  C13  C12  120.79  3.000
 AUG  H3   C14  C15  121.28  3.000
 AUG  H3   C14  C13  120.22  3.000
 AUG  C15  C14  C13  118.51  3.000
 AUG  BR   C15  C16  119.15  3.000
 AUG  C16  C15  C14  121.58  3.000
 AUG  BR   C15  C14  119.27  3.000
 AUG  H4   C16  C15  120.87  3.000
 AUG  H4   C16  C11  119.52  3.000
 AUG  C15  C16  C11  119.61  3.000
 AUG  H6   N17  H5   118.95  3.000
 AUG  H6   N17  C06  120.58  3.000
 AUG  H5   N17  C06  120.46  3.000
 AUG  H8   N18  H7   118.06  3.000
 AUG  H8   N18  C02  119.55  3.000
 AUG  H7   N18  C02  119.73  3.000
 AUG  H10  N19  H9   116.12  3.000
 AUG  H10  N19  C08  120.85  3.000
 AUG  H9   N19  C08  117.61  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
 AUG  CONST_01  N10  C05  C06  N01  180.00  0.0  0
 AUG  CONST_02  C04  C05  C06  N01    0.00  0.0  0
 AUG  CONST_03  C04  N03  C02  N01    0.00  0.0  0
 AUG  CONST_04  N07  C04  N03  C02  180.00  0.0  0
 AUG  CONST_05  C05  C04  N03  C02    0.00  0.0  0
 AUG  CONST_06  C05  C06  N01  C02    0.00  0.0  0
 AUG  CONST_07  C08  N07  C04  N03  180.00  0.0  0
 AUG  CONST_08  N10  C05  C04  N03  180.00  0.0  0
 AUG  CONST_09  C06  C05  C04  N03    0.00  0.0  0
 AUG  CONST_10  C06  N01  C02  N03    0.00  0.0  0
 AUG  CONST_11  C09  C08  N07  C04    0.00  0.0  0
 AUG  CONST_12  C09  N10  C05  C04    0.00  0.0  0
 AUG  CONST_13  C11  C09  N10  C05  180.00  0.0  0
 AUG  CONST_14  C08  C09  N10  C05    0.00  0.0  0
 AUG  CONST_15  C08  N07  C04  C05    0.00  0.0  0
 AUG  CONST_16  C09  N10  C05  C06  180.00  0.0  0
 AUG  CONST_17  N07  C04  C05  C06  180.00  0.0  0
 AUG  CONST_18  C11  C09  C08  N07  180.00  0.0  0
 AUG  CONST_19  N10  C09  C08  N07    0.00  0.0  0
 AUG  CONST_20  N10  C05  C04  N07    0.00  0.0  0
 AUG  CONST_23  C15  C16  C11  C09  180.00  0.0  0
 AUG  CONST_24  C13  C12  C11  C09  180.00  0.0  0
 AUG  CONST_27  C14  C15  C16  C11    0.00  0.0  0
 AUG  CONST_28  C14  C13  C12  C11    0.00  0.0  0
 AUG  CONST_29  C15  C14  C13  C12    0.00  0.0  0
 AUG  CONST_30  C15  C16  C11  C12    0.00  0.0  0
 AUG  CONST_31  C16  C15  C14  C13    0.00  0.0  0
 AUG  CONST_32  C16  C11  C12  C13    0.00  0.0  0
 AUG  CONST_33  N17  C06  N01  C02  180.00  0.0  0
 AUG  CONST_34  N19  C08  N07  C04  180.00  0.0  0
 AUG  CONST_35  N17  C06  C05  C04  180.00  0.0  0
 AUG  CONST_36  N18  C02  N03  C04  180.00  0.0  0
 AUG  CONST_37  N18  C02  N01  C06  180.00  0.0  0
 AUG  CONST_38  N19  C08  C09  N10  180.00  0.0  0
 AUG  CONST_39  N17  C06  C05  N10    0.00  0.0  0
 AUG  CONST_40  BR   C15  C16  C11  180.00  0.0  0
 AUG  CONST_41  N19  C08  C09  C11    0.00  0.0  0
 AUG  CONST_42  BR   C15  C14  C13  180.00  0.0  0
 AUG  CONST_43  H4   C16  C11  C09    0.00  0.0  0
 AUG  CONST_44  H1   C12  C11  C09    0.00  0.0  0
 AUG  CONST_45  H2   C13  C12  C11  180.00  0.0  0
 AUG  CONST_46  H3   C14  C13  C12  180.00  0.0  0
 AUG  CONST_47  H5   N17  C06  N01  180.00  0.0  0
 AUG  CONST_48  H6   N17  C06  N01    0.00  0.0  0
 AUG  CONST_49  H7   N18  C02  N01    0.00  0.0  0
 AUG  CONST_50  H8   N18  C02  N01  180.00  0.0  0
 AUG  CONST_51  H9   N19  C08  N07    0.00  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
 AUG  plan-1  C09  0.020
 AUG  plan-1  C11  0.020
 AUG  plan-1  C12  0.020
 AUG  plan-1  C13  0.020
 AUG  plan-1  C14  0.020
 AUG  plan-1  C15  0.020
 AUG  plan-1  C16  0.020
 AUG  plan-1  BR   0.020
 AUG  plan-1  H1   0.020
 AUG  plan-1  H2   0.020
 AUG  plan-1  H3   0.020
 AUG  plan-1  H4   0.020
 AUG  plan-2  N01  0.020
 AUG  plan-2  C02  0.020
 AUG  plan-2  N03  0.020
 AUG  plan-2  C04  0.020
 AUG  plan-2  C05  0.020
 AUG  plan-2  C06  0.020
 AUG  plan-2  N07  0.020
 AUG  plan-2  C08  0.020
 AUG  plan-2  C09  0.020
 AUG  plan-2  N10  0.020
 AUG  plan-2  C11  0.020
 AUG  plan-2  N17  0.020
 AUG  plan-2  N18  0.020
 AUG  plan-2  N19  0.020
 AUG  plan-3  C06  0.020
 AUG  plan-3  N17  0.020
 AUG  plan-3  H5   0.020
 AUG  plan-3  H6   0.020
 AUG  plan-4  C02  0.020
 AUG  plan-4  N18  0.020
 AUG  plan-4  H7   0.020
 AUG  plan-4  H8   0.020
 AUG  plan-5  C08  0.020
 AUG  plan-5  N19  0.020
 AUG  plan-5  H9   0.020
 AUG  plan-5  H10  0.020

