GOE
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C10 | C9 | sing | 1.53Å | 1.52Å | |
C9 | C8 | sing | 1.53Å | 1.53Å | |
O1 | C7 | doub | 1.22Å | 1.23Å | |
C8 | N3 | sing | 1.47Å | 1.45Å | |
C7 | N3 | sing | 1.35Å | 1.36Å | |
C7 | N1 | sing | 1.35Å | 1.35Å | |
C2 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
C2 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
N1 | C1 | sing | 1.39Å | 1.37Å | |
C1 | N2 | doub | 1.32Å | 1.36Å | Aromatic |
C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
N2 | C5 | sing | 1.32Å | 1.37Å | Aromatic |
C5 | C6 | sing | 1.51Å | 1.51Å | |
C4 | H1 | sing | 1.08Å | 1.08Å | |
C6 | H2 | sing | 1.09Å | 1.10Å | |
C6 | H3 | sing | 1.09Å | 1.10Å | |
C6 | H4 | sing | 1.09Å | 1.10Å | |
C8 | H5 | sing | 1.09Å | 1.10Å | |
C8 | H6 | sing | 1.09Å | 1.10Å | |
C9 | H7 | sing | 1.09Å | 1.10Å | |
C9 | H8 | sing | 1.09Å | 1.10Å | |
C10 | H9 | sing | 1.09Å | 1.10Å | |
C10 | H10 | sing | 1.09Å | 1.10Å | |
C10 | H11 | sing | 1.09Å | 1.10Å | |
N1 | H12 | sing | 0.97Å | 1.00Å | |
C3 | H13 | sing | 1.08Å | 1.08Å | |
N3 | H14 | sing | 0.97Å | 1.00Å | |
C2 | H15 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C10 | C9 | C8 | 110.6° | 109.4° |
C10 | C9 | H7 | 109.2° | 109.4° |
C10 | C9 | H8 | 109.2° | 109.4° |
C9 | C10 | H9 | 109.5° | 109.4° |
C9 | C10 | H10 | 109.4° | 109.4° |
C9 | C10 | H11 | 109.4° | 109.5° |
C9 | C8 | N3 | 108.1° | 109.5° |
C9 | C8 | H5 | 109.8° | 109.5° |
C9 | C8 | H6 | 109.8° | 109.5° |
C8 | C9 | H7 | 109.2° | 109.5° |
C8 | C9 | H8 | 109.2° | 109.5° |
O1 | C7 | N3 | 117.5° | 120.0° |
O1 | C7 | N1 | 118.5° | 120.0° |
C8 | N3 | C7 | 122.1° | 120.0° |
N3 | C8 | H5 | 109.8° | 109.5° |
N3 | C8 | H6 | 109.8° | 109.5° |
C8 | N3 | H14 | 119.0° | 120.0° |
N3 | C7 | N1 | 124.0° | 120.0° |
C7 | N3 | H14 | 118.9° | 120.0° |
C7 | N1 | C1 | 125.6° | 120.0° |
C7 | N1 | H12 | 117.2° | 120.0° |
C3 | C2 | C1 | 121.1° | 119.1° |
C2 | C3 | C4 | 119.6° | 118.5° |
C2 | C3 | H13 | 120.2° | 120.7° |
C3 | C2 | H15 | 119.4° | 120.5° |
C2 | C1 | N1 | 120.9° | 119.7° |
C2 | C1 | N2 | 117.3° | 120.6° |
C1 | C2 | H15 | 119.5° | 120.5° |
C3 | C4 | C5 | 117.8° | 119.3° |
C3 | C4 | H1 | 121.1° | 120.3° |
C4 | C3 | H13 | 120.2° | 120.8° |
N1 | C1 | N2 | 121.8° | 119.7° |
C1 | N1 | H12 | 117.2° | 120.0° |
C1 | N2 | C5 | 123.4° | 121.6° |
C4 | C5 | N2 | 120.8° | 120.8° |
C4 | C5 | C6 | 119.8° | 119.6° |
C5 | C4 | H1 | 121.1° | 120.3° |
N2 | C5 | C6 | 119.4° | 119.6° |
C5 | C6 | H2 | 109.5° | 109.5° |
C5 | C6 | H3 | 109.5° | 109.5° |
C5 | C6 | H4 | 109.4° | 109.4° |
H2 | C6 | H3 | 109.5° | 109.5° |
H2 | C6 | H4 | 109.5° | 109.4° |
H3 | C6 | H4 | 109.5° | 109.5° |
H5 | C8 | H6 | 109.5° | 109.4° |
H7 | C9 | H8 | 109.5° | 109.5° |
H9 | C10 | H10 | 109.5° | 109.5° |
H9 | C10 | H11 | 109.5° | 109.5° |
H10 | C10 | H11 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C10 | C9 | C8 | H7 | 120.2° | 120.0° |
C10 | C9 | C8 | H8 | 120.1° | 119.9° |
C10 | C9 | C8 | N3 | 171.0° | 180.0° |
C10 | C9 | C8 | H5 | 51.3° | 60.0° |
C10 | C9 | C8 | H6 | 69.2° | 60.0° |
C10 | C9 | H7 | H8 | 119.5° | 119.9° |
C9 | C10 | H9 | H10 | 120.0° | 120.0° |
C9 | C10 | H9 | H11 | 120.0° | 120.0° |
C9 | C10 | H10 | H11 | 120.0° | 120.0° |
C9 | C8 | N3 | H5 | 119.8° | 120.0° |
C9 | C8 | N3 | H6 | 119.8° | 120.0° |
C9 | C8 | N3 | C7 | 123.2° | 179.9° |
C9 | C8 | H5 | H6 | 120.7° | 120.0° |
C8 | C9 | H7 | H8 | 119.5° | 120.1° |
C8 | C9 | C10 | H9 | 180.0° | 180.0° |
C8 | C9 | C10 | H10 | 60.0° | 60.0° |
C8 | C9 | C10 | H11 | 60.0° | 60.0° |
C9 | C8 | N3 | H14 | 56.8° | 0.1° |
O1 | C7 | N3 | C8 | 0.1° | 0.1° |
O1 | C7 | N3 | N1 | 179.8° | 179.9° |
O1 | C7 | N1 | C1 | 168.3° | 5.0° |
O1 | C7 | N1 | H12 | 11.7° | 174.9° |
O1 | C7 | N3 | H14 | 179.9° | 180.0° |
C8 | N3 | C7 | H14 | 180.0° | 179.9° |
C8 | N3 | C7 | N1 | 179.7° | 180.0° |
N3 | C8 | H5 | H6 | 120.6° | 120.0° |
N3 | C8 | C9 | H7 | 68.8° | 60.0° |
N3 | C8 | C9 | H8 | 50.9° | 60.1° |
N3 | C7 | N1 | C1 | 11.5° | 174.9° |
C7 | N3 | C8 | H5 | 117.0° | 60.1° |
C7 | N3 | C8 | H6 | 3.4° | 59.9° |
N3 | C7 | N1 | H12 | 168.5° | 5.2° |
C7 | N1 | C1 | C2 | 164.8° | 175.0° |
C7 | N1 | C1 | H12 | 180.0° | 179.9° |
C7 | N1 | C1 | N2 | 17.5° | 4.5° |
N1 | C7 | N3 | H14 | 0.3° | 0.1° |
C3 | C2 | C1 | H15 | 180.0° | 179.6° |
C2 | C3 | C4 | H13 | 180.0° | 180.0° |
C3 | C2 | C1 | N1 | 178.9° | 179.8° |
C3 | C2 | C1 | N2 | 1.1° | 0.7° |
C2 | C3 | C4 | C5 | 0.5° | 0.0° |
C2 | C3 | C4 | H1 | 179.5° | 179.7° |
C1 | C2 | C3 | C4 | 0.2° | 0.4° |
C2 | C1 | N1 | N2 | 177.7° | 179.5° |
C2 | C1 | N2 | C5 | 2.2° | 0.5° |
C2 | C1 | N1 | H12 | 15.2° | 5.1° |
C1 | C2 | C3 | H13 | 179.9° | 179.6° |
C3 | C4 | C5 | H1 | 180.0° | 179.7° |
C3 | C4 | C5 | N2 | 0.5° | 0.2° |
C3 | C4 | C5 | C6 | 179.6° | 179.7° |
C4 | C3 | C2 | H15 | 179.8° | 180.0° |
N1 | C1 | N2 | C5 | 179.9° | 180.0° |
N1 | C1 | C2 | H15 | 1.1° | 0.2° |
C1 | N2 | C5 | C4 | 1.9° | 0.1° |
C1 | N2 | C5 | C6 | 179.0° | 180.0° |
N2 | C1 | N1 | H12 | 162.4° | 175.4° |
N2 | C1 | C2 | H15 | 178.9° | 179.7° |
C4 | C5 | N2 | C6 | 179.1° | 179.9° |
C4 | C5 | C6 | H2 | 179.1° | 89.9° |
C4 | C5 | C6 | H3 | 59.1° | 150.0° |
C4 | C5 | C6 | H4 | 60.9° | 30.0° |
C5 | C4 | C3 | H13 | 179.5° | 180.0° |
N2 | C5 | C4 | H1 | 179.5° | 179.9° |
N2 | C5 | C6 | H2 | 0.0° | 90.0° |
N2 | C5 | C6 | H3 | 120.0° | 30.1° |
N2 | C5 | C6 | H4 | 120.0° | 150.1° |
C6 | C5 | C4 | H1 | 0.4° | 0.0° |
C5 | C6 | H2 | H3 | 120.0° | 120.0° |
C5 | C6 | H2 | H4 | 120.0° | 119.9° |
C5 | C6 | H3 | H4 | 120.0° | 120.0° |
H1 | C4 | C3 | H13 | 0.5° | 0.3° |
H2 | C6 | H3 | H4 | 120.0° | 120.0° |
H5 | C8 | C9 | H7 | 171.4° | 60.0° |
H5 | C8 | C9 | H8 | 68.9° | 179.9° |
H5 | C8 | N3 | H14 | 63.0° | 120.0° |
H6 | C8 | C9 | H7 | 51.0° | 180.0° |
H6 | C8 | C9 | H8 | 170.7° | 59.9° |
H6 | C8 | N3 | H14 | 176.6° | 120.0° |
H7 | C9 | C10 | H9 | 59.8° | 60.0° |
H7 | C9 | C10 | H10 | 60.2° | 180.0° |
H7 | C9 | C10 | H11 | 179.8° | 60.0° |
H8 | C9 | C10 | H9 | 59.8° | 60.0° |
H8 | C9 | C10 | H10 | 179.8° | 60.0° |
H8 | C9 | C10 | H11 | 60.2° | 180.0° |
H9 | C10 | H10 | H11 | 120.0° | 120.0° |
H13 | C3 | C2 | H15 | 0.2° | 0.0° |