EHT
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N16 | O15 | sing | 1.21Å | 1.42Å | Aromatic |
N16 | C17 | doub | 1.30Å | 1.30Å | Aromatic |
O15 | C14 | sing | 1.34Å | 1.35Å | Aromatic |
C17 | C19 | sing | 1.51Å | 1.49Å | |
C17 | C13 | sing | 1.42Å | 1.43Å | Aromatic |
C14 | C18 | sing | 1.51Å | 1.48Å | |
C14 | C13 | doub | 1.37Å | 1.37Å | Aromatic |
C13 | C8 | sing | 1.48Å | 1.45Å | |
C8 | N9 | sing | 1.34Å | 1.39Å | Aromatic |
C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
N9 | C10 | doub | 1.30Å | 1.31Å | Aromatic |
C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
C1 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
C2 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
C7 | C6 | sing | 1.47Å | 1.48Å | |
C7 | N11 | sing | 1.38Å | 1.42Å | Aromatic |
N3 | C4 | doub | 1.32Å | 1.34Å | Aromatic |
C6 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
C10 | N11 | sing | 1.35Å | 1.35Å | Aromatic |
N11 | C12 | sing | 1.46Å | 1.46Å | |
C4 | H1 | sing | 1.08Å | 1.08Å | |
C5 | H2 | sing | 1.08Å | 1.08Å | |
C10 | H3 | sing | 1.08Å | 1.08Å | |
C1 | H4 | sing | 1.08Å | 1.08Å | |
C2 | H5 | sing | 1.08Å | 1.08Å | |
C12 | H6 | sing | 1.09Å | 1.10Å | |
C12 | H7 | sing | 1.09Å | 1.10Å | |
C12 | H8 | sing | 1.09Å | 1.10Å | |
C18 | H9 | sing | 1.09Å | 1.10Å | |
C18 | H10 | sing | 1.09Å | 1.10Å | |
C18 | H11 | sing | 1.09Å | 1.10Å | |
C19 | H12 | sing | 1.09Å | 1.10Å | |
C19 | H13 | sing | 1.09Å | 1.10Å | |
C19 | H14 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O15 | N16 | C17 | 106.2° | 112.0° |
N16 | O15 | C14 | 108.9° | 111.9° |
N16 | C17 | C19 | 119.3° | 126.9° |
N16 | C17 | C13 | 111.1° | 106.3° |
O15 | C14 | C18 | 116.1° | 126.9° |
O15 | C14 | C13 | 109.2° | 106.2° |
C19 | C17 | C13 | 129.6° | 126.9° |
C17 | C19 | H12 | 109.5° | 109.4° |
C17 | C19 | H13 | 109.5° | 109.5° |
C17 | C19 | H14 | 109.5° | 109.5° |
C17 | C13 | C14 | 104.4° | 103.7° |
C17 | C13 | C8 | 128.8° | 128.2° |
C18 | C14 | C13 | 134.6° | 126.9° |
C14 | C18 | H9 | 109.5° | 109.5° |
C14 | C18 | H10 | 109.5° | 109.5° |
C14 | C18 | H11 | 109.5° | 109.5° |
C14 | C13 | C8 | 126.7° | 128.2° |
C13 | C8 | N9 | 120.3° | 126.3° |
C13 | C8 | C7 | 129.5° | 126.3° |
N9 | C8 | C7 | 110.1° | 107.4° |
C8 | N9 | C10 | 105.2° | 109.6° |
C8 | C7 | C6 | 131.1° | 126.9° |
C8 | C7 | N11 | 104.9° | 106.1° |
N9 | C10 | N11 | 113.6° | 109.5° |
N9 | C10 | H3 | 123.2° | 125.2° |
C2 | C1 | C6 | 118.7° | 119.0° |
C1 | C2 | N3 | 123.6° | 120.9° |
C2 | C1 | H4 | 120.6° | 120.5° |
C1 | C2 | H5 | 118.2° | 119.6° |
C1 | C6 | C7 | 120.8° | 121.0° |
C1 | C6 | C5 | 118.2° | 118.1° |
C6 | C1 | H4 | 120.7° | 120.5° |
C2 | N3 | C4 | 117.0° | 122.1° |
N3 | C2 | H5 | 118.2° | 119.5° |
C6 | C7 | N11 | 123.9° | 127.0° |
C7 | C6 | C5 | 121.0° | 120.9° |
C7 | N11 | C10 | 105.9° | 107.4° |
C7 | N11 | C12 | 127.8° | 126.3° |
N3 | C4 | C5 | 123.6° | 120.9° |
N3 | C4 | H1 | 118.2° | 119.5° |
C6 | C5 | C4 | 118.8° | 119.0° |
C6 | C5 | H2 | 120.6° | 120.5° |
C5 | C4 | H1 | 118.2° | 119.5° |
C4 | C5 | H2 | 120.6° | 120.5° |
C10 | N11 | C12 | 126.0° | 126.3° |
N11 | C10 | H3 | 123.2° | 125.3° |
N11 | C12 | H6 | 109.5° | 109.4° |
N11 | C12 | H7 | 109.5° | 109.5° |
N11 | C12 | H8 | 109.5° | 109.5° |
H6 | C12 | H7 | 109.4° | 109.5° |
H6 | C12 | H8 | 109.5° | 109.4° |
H7 | C12 | H8 | 109.5° | 109.5° |
H9 | C18 | H10 | 109.5° | 109.5° |
H9 | C18 | H11 | 109.5° | 109.5° |
H10 | C18 | H11 | 109.4° | 109.4° |
H12 | C19 | H13 | 109.4° | 109.5° |
H12 | C19 | H14 | 109.5° | 109.5° |
H13 | C19 | H14 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O15 | N16 | C17 | C19 | 179.1° | 179.8° |
O15 | N16 | C17 | C13 | 0.9° | 0.2° |
N16 | O15 | C14 | C18 | 179.6° | 179.8° |
N16 | O15 | C14 | C13 | 2.2° | 0.1° |
C17 | N16 | O15 | C14 | 1.9° | 0.0° |
N16 | C17 | C19 | C13 | 179.9° | 180.0° |
N16 | C17 | C13 | C14 | 0.4° | 0.2° |
N16 | C17 | C13 | C8 | 179.5° | 180.0° |
N16 | C17 | C19 | H12 | 0.0° | 90.0° |
N16 | C17 | C19 | H13 | 120.0° | 29.9° |
N16 | C17 | C19 | H14 | 120.0° | 149.9° |
O15 | C14 | C13 | C17 | 1.6° | 0.2° |
O15 | C14 | C18 | C13 | 177.6° | 179.9° |
O15 | C14 | C13 | C8 | 179.3° | 180.0° |
O15 | C14 | C18 | H9 | 0.0° | 85.2° |
O15 | C14 | C18 | H10 | 120.0° | 34.8° |
O15 | C14 | C18 | H11 | 120.0° | 154.8° |
C19 | C17 | C13 | C14 | 179.7° | 179.8° |
C19 | C17 | C13 | C8 | 0.6° | 0.0° |
C17 | C19 | H12 | H13 | 120.0° | 120.0° |
C17 | C19 | H12 | H14 | 120.0° | 120.0° |
C17 | C19 | H13 | H14 | 120.0° | 120.0° |
C17 | C13 | C14 | C18 | 179.4° | 179.7° |
C17 | C13 | C14 | C8 | 179.1° | 179.8° |
C17 | C13 | C8 | N9 | 130.6° | 130.9° |
C17 | C13 | C8 | C7 | 53.2° | 49.2° |
C13 | C17 | C19 | H12 | 179.9° | 90.0° |
C13 | C17 | C19 | H13 | 60.1° | 150.0° |
C13 | C17 | C19 | H14 | 59.9° | 30.1° |
C18 | C14 | C13 | C8 | 1.5° | 0.1° |
C14 | C18 | H9 | H10 | 120.0° | 120.0° |
C14 | C18 | H9 | H11 | 120.0° | 120.0° |
C14 | C18 | H10 | H11 | 120.0° | 120.0° |
C14 | C13 | C8 | N9 | 50.5° | 49.4° |
C14 | C13 | C8 | C7 | 125.7° | 130.6° |
C13 | C14 | C18 | H9 | 177.7° | 94.8° |
C13 | C14 | C18 | H10 | 57.6° | 145.2° |
C13 | C14 | C18 | H11 | 62.3° | 25.2° |
C13 | C8 | N9 | C7 | 176.9° | 180.0° |
C13 | C8 | N9 | C10 | 176.3° | 179.9° |
C13 | C8 | C7 | C6 | 5.0° | 0.0° |
C13 | C8 | C7 | N11 | 178.8° | 179.7° |
N9 | C8 | C7 | C6 | 178.5° | 180.0° |
N9 | C8 | C7 | N11 | 2.2° | 0.3° |
C8 | N9 | C10 | N11 | 3.4° | 0.2° |
C8 | N9 | C10 | H3 | 176.5° | 179.9° |
C7 | C8 | N9 | C10 | 0.6° | 0.0° |
C8 | C7 | C6 | C1 | 54.1° | 52.9° |
C8 | C7 | C6 | N11 | 175.7° | 179.7° |
C8 | C7 | C6 | C5 | 122.6° | 127.1° |
C8 | C7 | N11 | C10 | 4.1° | 0.4° |
C8 | C7 | N11 | C12 | 178.6° | 179.7° |
N9 | C10 | N11 | C7 | 4.9° | 0.4° |
N9 | C10 | N11 | H3 | 180.0° | 179.7° |
N9 | C10 | N11 | C12 | 179.5° | 179.7° |
C2 | C1 | C6 | H4 | 180.0° | 180.0° |
C1 | C2 | N3 | H5 | 180.0° | 179.9° |
C2 | C1 | C6 | C7 | 178.4° | 180.0° |
C1 | C2 | N3 | C4 | 0.4° | 0.1° |
C2 | C1 | C6 | C5 | 1.7° | 0.0° |
C6 | C1 | C2 | N3 | 0.5° | 0.1° |
C1 | C6 | C7 | C5 | 176.7° | 180.0° |
C1 | C6 | C7 | N11 | 130.3° | 126.8° |
C1 | C6 | C5 | C4 | 2.1° | 0.0° |
C1 | C6 | C5 | H2 | 177.9° | 180.0° |
C6 | C1 | C2 | H5 | 179.6° | 180.0° |
C2 | N3 | C4 | C5 | 0.0° | 0.1° |
C2 | N3 | C4 | H1 | 180.0° | 179.9° |
N3 | C2 | C1 | H4 | 179.5° | 179.9° |
C7 | C6 | C5 | C4 | 178.8° | 180.0° |
C6 | C7 | N11 | C10 | 179.3° | 179.9° |
C6 | C7 | N11 | C12 | 4.8° | 0.0° |
C7 | C6 | C5 | H2 | 1.2° | 0.0° |
C7 | C6 | C1 | H4 | 1.5° | 0.1° |
N11 | C7 | C6 | C5 | 53.1° | 53.2° |
C7 | N11 | C10 | C12 | 174.6° | 179.9° |
C7 | N11 | C10 | H3 | 175.1° | 179.9° |
C7 | N11 | C12 | H6 | 180.0° | 90.0° |
C7 | N11 | C12 | H7 | 60.0° | 150.0° |
C7 | N11 | C12 | H8 | 60.0° | 30.0° |
N3 | C4 | C5 | C6 | 1.3° | 0.1° |
N3 | C4 | C5 | H1 | 180.0° | 180.0° |
N3 | C4 | C5 | H2 | 178.7° | 180.0° |
C4 | N3 | C2 | H5 | 179.6° | 180.0° |
C6 | C5 | C4 | H2 | 180.0° | 180.0° |
C6 | C5 | C4 | H1 | 178.7° | 180.0° |
C5 | C6 | C1 | H4 | 178.3° | 180.0° |
C10 | N11 | C12 | H6 | 6.6° | 89.9° |
C10 | N11 | C12 | H7 | 126.5° | 30.1° |
C10 | N11 | C12 | H8 | 113.5° | 150.2° |
C12 | N11 | C10 | H3 | 0.5° | 0.0° |
N11 | C12 | H6 | H7 | 120.0° | 120.0° |
N11 | C12 | H6 | H8 | 120.0° | 120.0° |
N11 | C12 | H7 | H8 | 120.0° | 120.1° |
H1 | C4 | C5 | H2 | 1.3° | 0.0° |
H4 | C1 | C2 | H5 | 0.5° | 0.0° |
H6 | C12 | H7 | H8 | 120.0° | 120.0° |
H9 | C18 | H10 | H11 | 120.0° | 120.0° |
H12 | C19 | H13 | H14 | 120.0° | 120.1° |