VHE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.43Å | Aromatic |
| C1 | C12 | sing | 1.48Å | 1.46Å | |
| C2 | C3 | sing | 1.38Å | 1.43Å | Aromatic |
| C2 | C11 | sing | 1.51Å | 1.55Å | |
| C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C8 | sing | 1.51Å | 1.53Å | |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C7 | sing | 1.48Å | 1.45Å | |
| C7 | O9 | doub | 1.22Å | 1.27Å | |
| C7 | N10 | sing | 1.38Å | 1.38Å | |
| N10 | C19 | sing | 1.48Å | 1.50Å | |
| C12 | C13 | doub | 1.39Å | 1.42Å | Aromatic |
| C12 | N17 | sing | 1.33Å | 1.33Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | N15 | doub | 1.33Å | 1.33Å | Aromatic |
| C14 | S27 | sing | 1.76Å | 1.76Å | |
| N15 | C16 | sing | 1.33Å | 1.38Å | Aromatic |
| C16 | N17 | doub | 1.33Å | 1.35Å | Aromatic |
| C16 | N18 | sing | 1.38Å | 1.41Å | |
| C19 | C20 | sing | 1.53Å | 1.55Å | |
| C20 | C21 | sing | 1.53Å | 1.53Å | |
| C21 | N22 | sing | 1.48Å | 1.49Å | |
| N22 | C23 | sing | 1.37Å | 1.39Å | |
| C23 | C24 | sing | 1.51Å | 1.50Å | |
| C23 | O25 | doub | 1.21Å | 1.26Å | |
| C24 | C26 | sing | 1.53Å | 1.56Å | |
| C26 | S27 | sing | 1.81Å | 1.85Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C8 | H8B | sing | 1.09Å | 1.10Å | |
| N10 | HN10 | sing | 0.97Å | 1.00Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C11 | H11B | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| N18 | HN18 | sing | 0.97Å | 1.00Å | |
| N18 | HN1A | sing | 0.97Å | 1.00Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| N22 | HN22 | sing | 0.97Å | 1.00Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.4° | 120.2° |
| C2 | C1 | C12 | 124.0° | 122.1° |
| C1 | C2 | C3 | 117.0° | 120.0° |
| C1 | C2 | C11 | 123.7° | 120.0° |
| C6 | C1 | C12 | 115.4° | 117.7° |
| C1 | C6 | C5 | 120.7° | 119.5° |
| C1 | C6 | H6 | 119.6° | 120.2° |
| C1 | C12 | C13 | 118.5° | 118.2° |
| C1 | C12 | N17 | 120.5° | 122.5° |
| C3 | C2 | C11 | 119.2° | 120.0° |
| C2 | C3 | C4 | 123.0° | 120.4° |
| C2 | C3 | H3 | 118.5° | 119.8° |
| C2 | C11 | H11 | 109.5° | 109.5° |
| C2 | C11 | H11A | 109.5° | 109.5° |
| C2 | C11 | H11B | 109.5° | 109.5° |
| C3 | C4 | C5 | 118.2° | 120.0° |
| C3 | C4 | C8 | 118.8° | 120.0° |
| C4 | C3 | H3 | 118.5° | 119.8° |
| C5 | C4 | C8 | 123.0° | 120.0° |
| C4 | C5 | C6 | 120.5° | 120.0° |
| C4 | C5 | C7 | 124.9° | 122.0° |
| C4 | C8 | H8 | 109.5° | 109.5° |
| C4 | C8 | H8A | 109.4° | 109.5° |
| C4 | C8 | H8B | 109.5° | 109.4° |
| C6 | C5 | C7 | 114.5° | 118.1° |
| C5 | C6 | H6 | 119.6° | 120.2° |
| C5 | C7 | O9 | 122.5° | 122.3° |
| C5 | C7 | N10 | 114.9° | 115.3° |
| O9 | C7 | N10 | 122.6° | 122.3° |
| C7 | N10 | C19 | 120.6° | 115.0° |
| C7 | N10 | HN10 | 119.7° | 122.5° |
| N10 | C19 | C20 | 107.6° | 108.2° |
| C19 | N10 | HN10 | 119.7° | 122.5° |
| N10 | C19 | H19 | 110.1° | 109.7° |
| N10 | C19 | H19A | 110.1° | 109.7° |
| C13 | C12 | N17 | 120.9° | 119.3° |
| C12 | C13 | C14 | 115.7° | 118.3° |
| C12 | C13 | H13 | 122.2° | 120.8° |
| C12 | N17 | C16 | 119.6° | 120.5° |
| C13 | C14 | N15 | 124.6° | 119.2° |
| C13 | C14 | S27 | 122.8° | 119.4° |
| C14 | C13 | H13 | 122.2° | 120.8° |
| N15 | C14 | S27 | 112.5° | 121.4° |
| C14 | N15 | C16 | 116.1° | 120.6° |
| C14 | S27 | C26 | 102.5° | 99.6° |
| N15 | C16 | N17 | 123.0° | 122.0° |
| N15 | C16 | N18 | 120.3° | 119.0° |
| N17 | C16 | N18 | 116.7° | 119.0° |
| C16 | N18 | HN18 | 109.5° | 120.0° |
| C16 | N18 | HN1A | 109.5° | 119.9° |
| C19 | C20 | C21 | 112.7° | 109.7° |
| C20 | C19 | H19 | 110.1° | 109.7° |
| C20 | C19 | H19A | 110.1° | 109.8° |
| C19 | C20 | H20 | 108.4° | 109.4° |
| C19 | C20 | H20A | 108.4° | 109.4° |
| C20 | C21 | N22 | 116.6° | 108.9° |
| C21 | C20 | H20 | 108.4° | 109.5° |
| C21 | C20 | H20A | 108.4° | 109.5° |
| C20 | C21 | H21 | 107.2° | 109.6° |
| C20 | C21 | H21A | 107.1° | 109.6° |
| C21 | N22 | C23 | 121.3° | 114.3° |
| N22 | C21 | H21 | 107.2° | 109.6° |
| N22 | C21 | H21A | 107.2° | 109.6° |
| C21 | N22 | HN22 | 119.4° | 122.9° |
| N22 | C23 | C24 | 116.8° | 119.2° |
| N22 | C23 | O25 | 121.9° | 120.4° |
| C23 | N22 | HN22 | 119.3° | 122.8° |
| C24 | C23 | O25 | 121.3° | 120.4° |
| C23 | C24 | C26 | 112.4° | 109.8° |
| C23 | C24 | H24 | 108.5° | 109.4° |
| C23 | C24 | H24A | 108.5° | 109.5° |
| C24 | C26 | S27 | 107.2° | 110.1° |
| C26 | C24 | H24 | 108.5° | 109.4° |
| C26 | C24 | H24A | 108.5° | 109.4° |
| C24 | C26 | H26 | 110.2° | 109.4° |
| C24 | C26 | H26A | 110.2° | 109.4° |
| S27 | C26 | H26 | 110.2° | 109.4° |
| S27 | C26 | H26A | 110.2° | 109.4° |
| H8 | C8 | H8A | 109.5° | 109.5° |
| H8 | C8 | H8B | 109.5° | 109.4° |
| H8A | C8 | H8B | 109.5° | 109.5° |
| H11 | C11 | H11A | 109.4° | 109.5° |
| H11 | C11 | H11B | 109.4° | 109.4° |
| H11A | C11 | H11B | 109.5° | 109.5° |
| HN18 | N18 | HN1A | 109.5° | 120.1° |
| H19 | C19 | H19A | 108.9° | 109.7° |
| H20 | C20 | H20A | 110.5° | 109.4° |
| H21 | C21 | H21A | 111.7° | 109.6° |
| H24 | C24 | H24A | 110.4° | 109.3° |
| H26 | C26 | H26A | 108.7° | 109.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C12 | 176.2° | 179.3° |
| C1 | C2 | C3 | C11 | 178.7° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.3° |
| C2 | C1 | C6 | C5 | 1.1° | 0.7° |
| C2 | C1 | C12 | C13 | 125.1° | 174.4° |
| C2 | C1 | C12 | N17 | 53.0° | 6.1° |
| C1 | C2 | C3 | H3 | 179.7° | 179.7° |
| C2 | C1 | C6 | H6 | 178.9° | 179.3° |
| C1 | C2 | C11 | H11 | 89.3° | 90.0° |
| C1 | C2 | C11 | H11A | 150.7° | 150.0° |
| C1 | C2 | C11 | H11B | 30.7° | 30.0° |
| C6 | C1 | C2 | C3 | 0.3° | 0.2° |
| C6 | C1 | C2 | C11 | 178.4° | 179.8° |
| C1 | C6 | C5 | C4 | 2.6° | 0.7° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | C7 | 179.5° | 178.6° |
| C6 | C1 | C12 | C13 | 50.9° | 6.2° |
| C6 | C1 | C12 | N17 | 130.9° | 173.3° |
| C12 | C1 | C2 | C3 | 176.2° | 179.1° |
| C12 | C1 | C2 | C11 | 2.4° | 0.9° |
| C12 | C1 | C6 | C5 | 175.2° | 178.7° |
| C1 | C12 | C13 | N17 | 178.2° | 179.5° |
| C1 | C12 | C13 | C14 | 178.7° | 179.4° |
| C1 | C12 | N17 | C16 | 179.7° | 179.1° |
| C12 | C1 | C6 | H6 | 4.8° | 1.4° |
| C1 | C12 | C13 | H13 | 1.3° | 0.5° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.3° | 0.2° |
| C2 | C3 | C4 | C8 | 178.9° | 179.8° |
| C3 | C2 | C11 | H11 | 89.4° | 90.0° |
| C3 | C2 | C11 | H11A | 30.6° | 30.0° |
| C3 | C2 | C11 | H11B | 150.6° | 150.0° |
| C11 | C2 | C3 | C4 | 178.5° | 179.7° |
| C11 | C2 | C3 | H3 | 1.5° | 0.3° |
| C2 | C11 | H11 | H11A | 120.0° | 120.0° |
| C2 | C11 | H11 | H11B | 120.0° | 120.0° |
| C2 | C11 | H11A | H11B | 120.0° | 120.0° |
| C3 | C4 | C5 | C8 | 177.6° | 180.0° |
| C3 | C4 | C5 | C6 | 2.7° | 0.3° |
| C3 | C4 | C5 | C7 | 179.2° | 179.0° |
| C3 | C4 | C8 | H8 | 88.9° | 89.9° |
| C3 | C4 | C8 | H8A | 151.1° | 150.0° |
| C3 | C4 | C8 | H8B | 31.1° | 30.0° |
| C4 | C5 | C6 | C7 | 176.8° | 179.3° |
| C4 | C5 | C7 | O9 | 50.2° | 1.0° |
| C4 | C5 | C7 | N10 | 131.4° | 179.0° |
| C5 | C4 | C3 | H3 | 178.8° | 179.8° |
| C4 | C5 | C6 | H6 | 177.4° | 179.2° |
| C5 | C4 | C8 | H8 | 88.7° | 90.0° |
| C5 | C4 | C8 | H8A | 31.3° | 30.1° |
| C5 | C4 | C8 | H8B | 151.3° | 150.0° |
| C8 | C4 | C5 | C6 | 179.8° | 179.7° |
| C8 | C4 | C5 | C7 | 3.3° | 1.0° |
| C8 | C4 | C3 | H3 | 1.1° | 0.2° |
| C4 | C8 | H8 | H8A | 120.0° | 120.0° |
| C4 | C8 | H8 | H8B | 120.0° | 119.9° |
| C4 | C8 | H8A | H8B | 120.0° | 119.9° |
| C6 | C5 | C7 | O9 | 126.4° | 178.3° |
| C6 | C5 | C7 | N10 | 51.9° | 1.7° |
| C5 | C7 | O9 | N10 | 178.2° | 179.9° |
| C5 | C7 | N10 | C19 | 177.5° | 177.6° |
| C7 | C5 | C6 | H6 | 0.5° | 1.4° |
| C5 | C7 | N10 | HN10 | 2.5° | 2.4° |
| O9 | C7 | N10 | C19 | 0.9° | 2.3° |
| O9 | C7 | N10 | HN10 | 179.2° | 177.6° |
| C7 | N10 | C19 | HN10 | 180.0° | 180.0° |
| C7 | N10 | C19 | C20 | 161.7° | 168.5° |
| C7 | N10 | C19 | H19 | 41.7° | 48.8° |
| C7 | N10 | C19 | H19A | 78.3° | 71.8° |
| N10 | C19 | C20 | H19 | 120.0° | 119.6° |
| N10 | C19 | C20 | H19A | 120.0° | 119.7° |
| N10 | C19 | C20 | C21 | 81.8° | 62.7° |
| N10 | C19 | H19 | H19A | 120.8° | 120.6° |
| N10 | C19 | C20 | H20 | 158.3° | 57.4° |
| N10 | C19 | C20 | H20A | 38.3° | 177.2° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | N15 | 1.0° | 0.4° |
| C12 | C13 | C14 | S27 | 179.6° | 179.0° |
| C13 | C12 | N17 | C16 | 1.5° | 0.4° |
| N17 | C12 | C13 | C14 | 0.5° | 0.1° |
| C12 | N17 | C16 | N15 | 1.1° | 0.3° |
| C12 | N17 | C16 | N18 | 177.5° | 179.8° |
| N17 | C12 | C13 | H13 | 179.4° | 179.9° |
| C13 | C14 | N15 | S27 | 179.4° | 179.4° |
| C13 | C14 | N15 | C16 | 1.4° | 0.5° |
| C13 | C14 | S27 | C26 | 23.7° | 1.9° |
| C14 | N15 | C16 | N17 | 0.4° | 0.2° |
| C14 | N15 | C16 | N18 | 179.0° | 179.7° |
| N15 | C14 | S27 | C26 | 155.7° | 177.5° |
| N15 | C14 | C13 | H13 | 179.0° | 179.6° |
| S27 | C14 | N15 | C16 | 179.1° | 178.9° |
| C14 | S27 | C26 | C24 | 65.1° | 147.4° |
| S27 | C14 | C13 | H13 | 0.4° | 1.0° |
| C14 | S27 | C26 | H26 | 174.9° | 27.2° |
| C14 | S27 | C26 | H26A | 54.9° | 92.4° |
| N15 | C16 | N17 | N18 | 178.6° | 179.9° |
| N15 | C16 | N18 | HN18 | 0.0° | 0.1° |
| N15 | C16 | N18 | HN1A | 120.0° | 180.0° |
| N17 | C16 | N18 | HN18 | 178.7° | 180.0° |
| N17 | C16 | N18 | HN1A | 61.3° | 0.1° |
| C16 | N18 | HN18 | HN1A | 120.0° | 179.9° |
| C19 | C20 | C21 | H20 | 120.0° | 120.1° |
| C19 | C20 | C21 | H20A | 120.0° | 120.0° |
| C19 | C20 | C21 | N22 | 85.7° | 102.2° |
| C20 | C19 | N10 | HN10 | 18.3° | 11.5° |
| C20 | C19 | H19 | H19A | 120.7° | 120.7° |
| C19 | C20 | H20 | H20A | 118.7° | 119.8° |
| C19 | C20 | C21 | H21 | 34.3° | 137.9° |
| C19 | C20 | C21 | H21A | 154.3° | 17.6° |
| C20 | C21 | N22 | H21 | 120.0° | 119.8° |
| C20 | C21 | N22 | H21A | 120.0° | 119.8° |
| C20 | C21 | N22 | C23 | 90.0° | 143.8° |
| C21 | C20 | C19 | H19 | 38.2° | 177.6° |
| C21 | C20 | C19 | H19A | 158.3° | 57.0° |
| C21 | C20 | H20 | H20A | 118.7° | 119.9° |
| C20 | C21 | H21 | H21A | 117.0° | 120.3° |
| C20 | C21 | N22 | HN22 | 90.0° | 36.3° |
| C21 | N22 | C23 | HN22 | 180.0° | 179.9° |
| C21 | N22 | C23 | C24 | 178.0° | 178.4° |
| C21 | N22 | C23 | O25 | 1.5° | 1.6° |
| N22 | C21 | C20 | H20 | 154.3° | 17.8° |
| N22 | C21 | C20 | H20A | 34.3° | 137.7° |
| N22 | C21 | H21 | H21A | 117.1° | 120.3° |
| N22 | C23 | C24 | O25 | 179.5° | 180.0° |
| N22 | C23 | C24 | C26 | 127.1° | 14.0° |
| C23 | N22 | C21 | H21 | 150.0° | 24.0° |
| C23 | N22 | C21 | H21A | 30.0° | 96.4° |
| N22 | C23 | C24 | H24 | 7.1° | 106.1° |
| N22 | C23 | C24 | H24A | 112.9° | 134.1° |
| C23 | C24 | C26 | H24 | 120.0° | 120.1° |
| C23 | C24 | C26 | H24A | 120.0° | 120.1° |
| C23 | C24 | C26 | S27 | 174.4° | 149.1° |
| C24 | C23 | N22 | HN22 | 2.0° | 1.5° |
| C23 | C24 | H24 | H24A | 118.8° | 119.9° |
| C23 | C24 | C26 | H26 | 65.6° | 28.9° |
| C23 | C24 | C26 | H26A | 54.4° | 90.7° |
| O25 | C23 | C24 | C26 | 53.4° | 165.9° |
| O25 | C23 | N22 | HN22 | 178.5° | 178.5° |
| O25 | C23 | C24 | H24 | 173.4° | 74.0° |
| O25 | C23 | C24 | H24A | 66.6° | 45.9° |
| C24 | C26 | S27 | H26 | 120.0° | 120.2° |
| C24 | C26 | S27 | H26A | 120.0° | 120.2° |
| C26 | C24 | H24 | H24A | 118.8° | 119.8° |
| C24 | C26 | H26 | H26A | 120.9° | 119.7° |
| S27 | C26 | C24 | H24 | 54.4° | 90.9° |
| S27 | C26 | C24 | H24A | 65.6° | 28.9° |
| S27 | C26 | H26 | H26A | 120.9° | 119.7° |
| H8 | C8 | H8A | H8B | 120.0° | 120.0° |
| HN10 | N10 | C19 | H19 | 138.3° | 131.2° |
| HN10 | N10 | C19 | H19A | 101.7° | 108.2° |
| H11 | C11 | H11A | H11B | 119.9° | 120.0° |
| H19 | C19 | C20 | H20 | 81.7° | 62.3° |
| H19 | C19 | C20 | H20A | 158.3° | 57.6° |
| H19A | C19 | C20 | H20 | 38.3° | 177.1° |
| H19A | C19 | C20 | H20A | 81.7° | 63.1° |
| H20 | C20 | C21 | H21 | 85.7° | 102.0° |
| H20 | C20 | C21 | H21A | 34.3° | 137.7° |
| H20A | C20 | C21 | H21 | 154.3° | 17.9° |
| H20A | C20 | C21 | H21A | 85.7° | 102.5° |
| H21 | C21 | N22 | HN22 | 30.0° | 156.1° |
| H21A | C21 | N22 | HN22 | 150.0° | 83.5° |
| H24 | C24 | C26 | H26 | 174.4° | 149.0° |
| H24 | C24 | C26 | H26A | 65.6° | 29.4° |
| H24A | C24 | C26 | H26 | 54.4° | 91.2° |
| H24A | C24 | C26 | H26A | 174.4° | 149.1° |
