2VT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N27 | C26 | trip | 1.14Å | 1.14Å | |
| C26 | C24 | sing | 1.43Å | 1.43Å | |
| C23 | C24 | doub | 1.40Å | 1.41Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.40Å | 1.41Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | C19 | sing | 1.51Å | 1.50Å | |
| C19 | N17 | sing | 1.46Å | 1.47Å | |
| N17 | C18 | sing | 1.36Å | 1.37Å | Aromatic |
| N17 | N16 | sing | 1.40Å | 1.40Å | Aromatic |
| C18 | C14 | doub | 1.36Å | 1.37Å | Aromatic |
| N16 | C15 | doub | 1.31Å | 1.30Å | Aromatic |
| C14 | C15 | sing | 1.40Å | 1.41Å | Aromatic |
| C14 | N13 | sing | 1.41Å | 1.43Å | |
| N13 | C11 | sing | 1.35Å | 1.37Å | |
| C11 | O12 | doub | 1.22Å | 1.22Å | |
| C11 | C7 | sing | 1.46Å | 1.48Å | |
| N8 | C7 | sing | 1.36Å | 1.32Å | Aromatic |
| N8 | N9 | sing | 1.28Å | 1.29Å | Aromatic |
| C7 | C5 | doub | 1.40Å | 1.48Å | Aromatic |
| N9 | C4 | doub | 1.32Å | 1.37Å | Aromatic |
| C5 | C4 | sing | 1.47Å | 1.43Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C4 | C3 | sing | 1.41Å | 1.40Å | Aromatic |
| C6 | C1 | doub | 1.36Å | 1.38Å | Aromatic |
| C3 | C2 | doub | 1.36Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| N8 | H5 | sing | 0.97Å | 1.00Å | |
| N13 | H6 | sing | 0.97Å | 1.00Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.08Å | 1.08Å | |
| C22 | H12 | sing | 1.08Å | 1.08Å | |
| C23 | H13 | sing | 1.08Å | 1.08Å | |
| C25 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N27 | C26 | C24 | 179.4° | 180.0° |
| C26 | C24 | C23 | 120.8° | 120.1° |
| C26 | C24 | C25 | 119.4° | 120.2° |
| C24 | C23 | C22 | 120.2° | 119.9° |
| C23 | C24 | C25 | 119.8° | 119.7° |
| C24 | C23 | H13 | 119.9° | 120.1° |
| C23 | C22 | C21 | 119.6° | 120.1° |
| C23 | C22 | H12 | 120.2° | 119.9° |
| C22 | C23 | H13 | 119.9° | 120.0° |
| C24 | C25 | C20 | 119.6° | 119.9° |
| C24 | C25 | H14 | 120.2° | 120.1° |
| C22 | C21 | C20 | 120.6° | 120.3° |
| C22 | C21 | H11 | 119.7° | 119.9° |
| C21 | C22 | H12 | 120.2° | 119.9° |
| C25 | C20 | C21 | 120.3° | 120.1° |
| C25 | C20 | C19 | 119.2° | 119.9° |
| C20 | C25 | H14 | 120.2° | 120.1° |
| C21 | C20 | C19 | 120.5° | 120.0° |
| C20 | C21 | H11 | 119.7° | 119.8° |
| C20 | C19 | N17 | 109.6° | 109.5° |
| C20 | C19 | H9 | 109.4° | 109.4° |
| C20 | C19 | H10 | 109.5° | 109.5° |
| C19 | N17 | C18 | 127.6° | 126.1° |
| C19 | N17 | N16 | 124.6° | 126.1° |
| N17 | C19 | H9 | 109.5° | 109.5° |
| N17 | C19 | H10 | 109.4° | 109.5° |
| C18 | N17 | N16 | 107.8° | 107.8° |
| N17 | C18 | C14 | 108.2° | 107.6° |
| N17 | C18 | H8 | 125.9° | 126.2° |
| N17 | N16 | C15 | 108.2° | 108.4° |
| C18 | C14 | C15 | 106.3° | 107.9° |
| C18 | C14 | N13 | 126.4° | 126.1° |
| C14 | C18 | H8 | 125.9° | 126.2° |
| N16 | C15 | C14 | 109.5° | 108.3° |
| N16 | C15 | H7 | 125.3° | 125.8° |
| C15 | C14 | N13 | 127.3° | 126.1° |
| C14 | C15 | H7 | 125.3° | 125.8° |
| C14 | N13 | C11 | 125.4° | 120.0° |
| C14 | N13 | H6 | 117.3° | 120.0° |
| N13 | C11 | O12 | 121.2° | 120.0° |
| N13 | C11 | C7 | 121.5° | 120.0° |
| C11 | N13 | H6 | 117.3° | 120.0° |
| O12 | C11 | C7 | 117.2° | 120.0° |
| C11 | C7 | N8 | 126.4° | 126.9° |
| C11 | C7 | C5 | 128.0° | 126.8° |
| C7 | N8 | N9 | 112.9° | 111.7° |
| N8 | C7 | C5 | 105.6° | 106.3° |
| C7 | N8 | H5 | 123.5° | 124.2° |
| N8 | N9 | C4 | 111.3° | 111.4° |
| N9 | N8 | H5 | 123.5° | 124.1° |
| C7 | C5 | C4 | 104.5° | 104.4° |
| C7 | C5 | C6 | 136.1° | 136.4° |
| N9 | C4 | C5 | 105.7° | 106.2° |
| N9 | C4 | C3 | 134.4° | 135.4° |
| C4 | C5 | C6 | 119.4° | 119.2° |
| C5 | C4 | C3 | 119.9° | 118.4° |
| C5 | C6 | C1 | 119.5° | 119.5° |
| C5 | C6 | H4 | 120.2° | 120.2° |
| C4 | C3 | C2 | 119.5° | 119.6° |
| C4 | C3 | H3 | 120.3° | 120.3° |
| C6 | C1 | C2 | 120.8° | 121.6° |
| C6 | C1 | H1 | 119.6° | 119.2° |
| C1 | C6 | H4 | 120.3° | 120.3° |
| C3 | C2 | C1 | 120.9° | 121.8° |
| C3 | C2 | H2 | 119.6° | 119.1° |
| C2 | C3 | H3 | 120.2° | 120.1° |
| C2 | C1 | H1 | 119.6° | 119.2° |
| C1 | C2 | H2 | 119.5° | 119.1° |
| H9 | C19 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N27 | C26 | C24 | C23 | 177.1° | 169.9° |
| N27 | C26 | C24 | C25 | 2.2° | 10.3° |
| C26 | C24 | C23 | C25 | 179.4° | 179.8° |
| C26 | C24 | C23 | C22 | 179.2° | 180.0° |
| C26 | C24 | C25 | C20 | 179.6° | 179.7° |
| C26 | C24 | C23 | H13 | 0.8° | 0.3° |
| C26 | C24 | C25 | H14 | 0.3° | 0.3° |
| C24 | C23 | C22 | H13 | 180.0° | 179.7° |
| C24 | C23 | C22 | C21 | 0.7° | 0.0° |
| C23 | C24 | C25 | C20 | 0.3° | 0.5° |
| C24 | C23 | C22 | H12 | 179.3° | 180.0° |
| C23 | C24 | C25 | H14 | 179.7° | 180.0° |
| C22 | C23 | C24 | C25 | 0.1° | 0.2° |
| C23 | C22 | C21 | H12 | 180.0° | 180.0° |
| C23 | C22 | C21 | C20 | 0.9° | 0.0° |
| C23 | C22 | C21 | H11 | 179.2° | 179.9° |
| C24 | C25 | C20 | H14 | 180.0° | 179.5° |
| C24 | C25 | C20 | C21 | 0.1° | 0.5° |
| C24 | C25 | C20 | C19 | 178.8° | 179.8° |
| C25 | C24 | C23 | H13 | 179.9° | 180.0° |
| C22 | C21 | C20 | C25 | 0.5° | 0.3° |
| C22 | C21 | C20 | H11 | 180.0° | 179.9° |
| C22 | C21 | C20 | C19 | 179.3° | 180.0° |
| C21 | C22 | C23 | H13 | 179.3° | 179.7° |
| C25 | C20 | C21 | C19 | 178.9° | 179.7° |
| C25 | C20 | C19 | N17 | 88.0° | 90.3° |
| C25 | C20 | C19 | H9 | 152.0° | 149.7° |
| C25 | C20 | C19 | H10 | 32.0° | 29.7° |
| C25 | C20 | C21 | H11 | 179.5° | 179.8° |
| C21 | C20 | C19 | N17 | 90.9° | 90.0° |
| C21 | C20 | C19 | H9 | 29.2° | 30.0° |
| C21 | C20 | C19 | H10 | 149.1° | 150.0° |
| C20 | C21 | C22 | H12 | 179.1° | 180.0° |
| C21 | C20 | C25 | H14 | 179.9° | 180.0° |
| C20 | C19 | N17 | H9 | 120.0° | 120.0° |
| C20 | C19 | N17 | H10 | 120.0° | 120.1° |
| C20 | C19 | N17 | C18 | 81.1° | 125.1° |
| C20 | C19 | N17 | N16 | 99.6° | 55.4° |
| C20 | C19 | H9 | H10 | 120.0° | 120.0° |
| C19 | C20 | C21 | H11 | 0.7° | 0.1° |
| C19 | C20 | C25 | H14 | 1.2° | 0.3° |
| C19 | N17 | C18 | N16 | 179.4° | 179.6° |
| C19 | N17 | C18 | C14 | 179.7° | 180.0° |
| C19 | N17 | N16 | C15 | 179.6° | 179.8° |
| C19 | N17 | C18 | H8 | 0.3° | 0.4° |
| N17 | C19 | H9 | H10 | 119.9° | 120.0° |
| N17 | C18 | C14 | H8 | 180.0° | 179.6° |
| C18 | N17 | N16 | C15 | 0.2° | 0.3° |
| N17 | C18 | C14 | C15 | 0.3° | 0.4° |
| N17 | C18 | C14 | N13 | 179.3° | 179.9° |
| C18 | N17 | C19 | H9 | 158.9° | 115.0° |
| C18 | N17 | C19 | H10 | 39.0° | 5.0° |
| N16 | N17 | C18 | C14 | 0.3° | 0.4° |
| N17 | N16 | C15 | C14 | 0.0° | 0.0° |
| N17 | N16 | C15 | H7 | 179.9° | 179.9° |
| N16 | N17 | C18 | H8 | 179.7° | 180.0° |
| N16 | N17 | C19 | H9 | 20.4° | 64.5° |
| N16 | N17 | C19 | H10 | 140.3° | 175.5° |
| C18 | C14 | C15 | N16 | 0.2° | 0.3° |
| C18 | C14 | C15 | N13 | 179.0° | 179.7° |
| C18 | C14 | N13 | C11 | 180.0° | 179.7° |
| C18 | C14 | N13 | H6 | 0.0° | 0.3° |
| C18 | C14 | C15 | H7 | 179.8° | 179.8° |
| N16 | C15 | C14 | H7 | 180.0° | 179.9° |
| N16 | C15 | C14 | N13 | 179.2° | 180.0° |
| C15 | C14 | N13 | C11 | 1.1° | 0.1° |
| C15 | C14 | N13 | H6 | 178.9° | 180.0° |
| C15 | C14 | C18 | H8 | 179.7° | 180.0° |
| C14 | N13 | C11 | H6 | 180.0° | 179.9° |
| C14 | N13 | C11 | O12 | 0.1° | 0.0° |
| C14 | N13 | C11 | C7 | 179.4° | 180.0° |
| N13 | C14 | C15 | H7 | 0.7° | 0.1° |
| N13 | C14 | C18 | H8 | 0.7° | 0.3° |
| N13 | C11 | O12 | C7 | 179.3° | 180.0° |
| N13 | C11 | C7 | N8 | 4.5° | 0.0° |
| N13 | C11 | C7 | C5 | 177.2° | 179.9° |
| O12 | C11 | C7 | N8 | 174.7° | 180.0° |
| O12 | C11 | C7 | C5 | 3.6° | 0.0° |
| O12 | C11 | N13 | H6 | 179.9° | 180.0° |
| C11 | C7 | N8 | C5 | 178.6° | 180.0° |
| C11 | C7 | N8 | N9 | 179.8° | 180.0° |
| C11 | C7 | C5 | C4 | 179.3° | 180.0° |
| C11 | C7 | C5 | C6 | 0.6° | 0.3° |
| C11 | C7 | N8 | H5 | 0.2° | 0.1° |
| C7 | C11 | N13 | H6 | 0.6° | 0.0° |
| C7 | N8 | N9 | H5 | 180.0° | 180.0° |
| C7 | N8 | N9 | C4 | 1.8° | 0.0° |
| N8 | C7 | C5 | C4 | 0.7° | 0.1° |
| N8 | C7 | C5 | C6 | 179.2° | 179.8° |
| N9 | N8 | C7 | C5 | 1.5° | 0.0° |
| N8 | N9 | C4 | C5 | 1.2° | 0.1° |
| N8 | N9 | C4 | C3 | 179.7° | 179.9° |
| C7 | C5 | C4 | N9 | 0.2° | 0.1° |
| C7 | C5 | C4 | C6 | 179.9° | 179.8° |
| C7 | C5 | C4 | C3 | 179.5° | 180.0° |
| C7 | C5 | C6 | C1 | 179.4° | 179.9° |
| C7 | C5 | C6 | H4 | 0.6° | 0.3° |
| C5 | C7 | N8 | H5 | 178.4° | 180.0° |
| N9 | C4 | C5 | C3 | 179.3° | 179.9° |
| N9 | C4 | C5 | C6 | 179.8° | 179.8° |
| N9 | C4 | C3 | C2 | 179.6° | 179.9° |
| N9 | C4 | C3 | H3 | 0.4° | 0.1° |
| C4 | N9 | N8 | H5 | 178.2° | 179.9° |
| C4 | C5 | C6 | C1 | 0.7° | 0.5° |
| C5 | C4 | C3 | C2 | 0.6° | 0.1° |
| C5 | C4 | C3 | H3 | 179.4° | 180.0° |
| C4 | C5 | C6 | H4 | 179.3° | 179.9° |
| C6 | C5 | C4 | C3 | 0.6° | 0.3° |
| C5 | C6 | C1 | H4 | 180.0° | 179.6° |
| C5 | C6 | C1 | C2 | 0.7° | 0.5° |
| C5 | C6 | C1 | H1 | 179.2° | 179.7° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.7° | 0.1° |
| C4 | C3 | C2 | H2 | 179.3° | 180.0° |
| C6 | C1 | C2 | C3 | 0.7° | 0.3° |
| C6 | C1 | C2 | H1 | 180.0° | 179.8° |
| C6 | C1 | C2 | H2 | 179.3° | 179.8° |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C3 | C2 | C1 | H1 | 179.2° | 179.9° |
| C1 | C2 | C3 | H3 | 179.3° | 180.0° |
| C2 | C1 | C6 | H4 | 179.3° | 179.9° |
| H1 | C1 | C2 | H2 | 0.8° | 0.0° |
| H1 | C1 | C6 | H4 | 0.8° | 0.1° |
| H2 | C2 | C3 | H3 | 0.7° | 0.0° |
| H11 | C21 | C22 | H12 | 0.9° | 0.0° |
| H12 | C22 | C23 | H13 | 0.7° | 0.3° |
