77H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N33 | C14 | sing | 1.39Å | 1.38Å | |
| N10 | C14 | doub | 1.33Å | 1.35Å | Aromatic |
| N10 | C4 | sing | 1.32Å | 1.33Å | Aromatic |
| C14 | N15 | sing | 1.32Å | 1.34Å | Aromatic |
| C4 | C1 | doub | 1.40Å | 1.38Å | Aromatic |
| N15 | C5 | doub | 1.33Å | 1.34Å | Aromatic |
| C1 | C5 | sing | 1.41Å | 1.41Å | Aromatic |
| C1 | N3 | sing | 1.36Å | 1.37Å | Aromatic |
| C5 | N6 | sing | 1.37Å | 1.36Å | Aromatic |
| N3 | C7 | doub | 1.30Å | 1.32Å | Aromatic |
| N6 | C7 | sing | 1.36Å | 1.38Å | Aromatic |
| N6 | C28 | sing | 1.47Å | 1.47Å | |
| O22 | C8 | sing | 1.36Å | 1.36Å | |
| C29 | N19 | sing | 1.47Å | 1.47Å | |
| C29 | C31 | sing | 1.53Å | 1.55Å | |
| C28 | C30 | sing | 1.53Å | 1.55Å | |
| N19 | C11 | sing | 1.35Å | 1.34Å | |
| O23 | C13 | sing | 1.36Å | 1.37Å | |
| C30 | C32 | sing | 1.53Å | 1.52Å | |
| C8 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C2 | sing | 1.40Å | 1.42Å | Aromatic |
| C11 | C2 | sing | 1.47Å | 1.49Å | |
| C11 | O18 | doub | 1.22Å | 1.26Å | |
| C13 | C16 | sing | 1.38Å | 1.37Å | Aromatic |
| C2 | C9 | doub | 1.40Å | 1.40Å | Aromatic |
| C32 | C31 | sing | 1.53Å | 1.55Å | |
| C16 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C12 | C17 | sing | 1.48Å | 1.50Å | |
| C20 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C20 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C21 | sing | 1.39Å | 1.38Å | Aromatic |
| C26 | C24 | doub | 1.39Å | 1.38Å | Aromatic |
| C21 | C25 | doub | 1.38Å | 1.37Å | Aromatic |
| C24 | C25 | sing | 1.39Å | 1.38Å | Aromatic |
| C24 | F27 | sing | 1.35Å | 1.35Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| C26 | H5 | sing | 1.08Å | 1.08Å | |
| C28 | H6 | sing | 1.09Å | 1.10Å | |
| C28 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| N19 | H10 | sing | 0.97Å | 1.00Å | |
| O22 | H11 | sing | 0.97Å | 0.95Å | |
| O23 | H12 | sing | 0.97Å | 0.95Å | |
| C25 | H13 | sing | 1.08Å | 1.08Å | |
| C29 | H14 | sing | 1.09Å | 1.10Å | |
| C29 | H15 | sing | 1.09Å | 1.10Å | |
| C30 | H16 | sing | 1.09Å | 1.10Å | |
| C30 | H17 | sing | 1.09Å | 1.10Å | |
| C31 | H18 | sing | 1.09Å | 1.10Å | |
| C31 | H19 | sing | 1.09Å | 1.10Å | |
| C32 | H20 | sing | 1.09Å | 1.10Å | |
| C32 | H21 | sing | 1.09Å | 1.10Å | |
| N33 | H22 | sing | 0.97Å | 1.00Å | |
| N33 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N33 | C14 | N10 | 119.9° | 118.9° |
| N33 | C14 | N15 | 119.9° | 118.9° |
| C14 | N33 | H22 | 109.5° | 120.0° |
| C14 | N33 | H23 | 109.5° | 120.0° |
| C14 | N10 | C4 | 123.0° | 121.2° |
| N10 | C14 | N15 | 120.1° | 122.2° |
| N10 | C4 | C1 | 118.5° | 118.7° |
| N10 | C4 | H1 | 120.7° | 120.6° |
| C14 | N15 | C5 | 119.1° | 120.4° |
| C4 | C1 | C5 | 117.7° | 118.3° |
| C4 | C1 | N3 | 134.5° | 134.6° |
| C1 | C4 | H1 | 120.8° | 120.7° |
| N15 | C5 | C1 | 121.4° | 119.1° |
| N15 | C5 | N6 | 131.4° | 134.9° |
| C5 | C1 | N3 | 107.7° | 107.0° |
| C1 | C5 | N6 | 107.1° | 105.9° |
| C1 | N3 | C7 | 107.8° | 109.4° |
| C5 | N6 | C7 | 106.6° | 107.5° |
| C5 | N6 | C28 | 125.4° | 126.3° |
| N3 | C7 | N6 | 110.8° | 110.1° |
| N3 | C7 | H2 | 124.6° | 124.9° |
| C7 | N6 | C28 | 127.9° | 126.2° |
| N6 | C7 | H2 | 124.6° | 125.0° |
| N6 | C28 | C30 | 108.4° | 109.5° |
| N6 | C28 | H6 | 109.7° | 109.5° |
| N6 | C28 | H7 | 109.7° | 109.5° |
| O22 | C8 | C13 | 117.7° | 120.1° |
| O22 | C8 | C2 | 123.5° | 120.0° |
| C8 | O22 | H11 | 109.5° | 114.0° |
| N19 | C29 | C31 | 112.3° | 109.5° |
| C29 | N19 | C11 | 120.3° | 120.0° |
| C29 | N19 | H10 | 119.9° | 120.0° |
| N19 | C29 | H14 | 108.8° | 109.5° |
| N19 | C29 | H15 | 108.7° | 109.5° |
| C29 | C31 | C32 | 111.1° | 109.4° |
| C31 | C29 | H14 | 108.8° | 109.4° |
| C31 | C29 | H15 | 108.8° | 109.4° |
| C29 | C31 | H18 | 109.0° | 109.4° |
| C29 | C31 | H19 | 109.1° | 109.5° |
| C28 | C30 | C32 | 108.9° | 109.5° |
| C30 | C28 | H6 | 109.7° | 109.5° |
| C30 | C28 | H7 | 109.7° | 109.5° |
| C28 | C30 | H16 | 109.6° | 109.5° |
| C28 | C30 | H17 | 109.6° | 109.5° |
| N19 | C11 | C2 | 119.6° | 120.0° |
| N19 | C11 | O18 | 121.5° | 119.9° |
| C11 | N19 | H10 | 119.9° | 120.0° |
| O23 | C13 | C8 | 117.3° | 119.9° |
| O23 | C13 | C16 | 120.6° | 120.0° |
| C13 | O23 | H12 | 109.5° | 114.0° |
| C30 | C32 | C31 | 109.2° | 109.4° |
| C32 | C30 | H16 | 109.6° | 109.5° |
| C32 | C30 | H17 | 109.6° | 109.4° |
| C30 | C32 | H20 | 109.5° | 109.4° |
| C30 | C32 | H21 | 109.5° | 109.4° |
| C13 | C8 | C2 | 118.8° | 119.9° |
| C8 | C13 | C16 | 122.1° | 120.1° |
| C8 | C2 | C11 | 122.9° | 120.1° |
| C8 | C2 | C9 | 117.1° | 119.8° |
| C2 | C11 | O18 | 118.8° | 120.0° |
| C11 | C2 | C9 | 120.0° | 120.1° |
| C13 | C16 | C12 | 120.2° | 120.2° |
| C13 | C16 | H9 | 119.9° | 119.9° |
| C2 | C9 | C12 | 123.7° | 119.9° |
| C2 | C9 | H8 | 118.1° | 120.1° |
| C32 | C31 | H18 | 109.0° | 109.5° |
| C32 | C31 | H19 | 109.1° | 109.5° |
| C31 | C32 | H20 | 109.5° | 109.5° |
| C31 | C32 | H21 | 109.6° | 109.5° |
| C16 | C12 | C9 | 118.2° | 120.1° |
| C16 | C12 | C17 | 120.8° | 119.9° |
| C12 | C16 | H9 | 119.9° | 119.9° |
| C9 | C12 | C17 | 121.0° | 120.0° |
| C12 | C9 | H8 | 118.2° | 120.0° |
| C12 | C17 | C20 | 120.2° | 120.1° |
| C12 | C17 | C21 | 120.4° | 120.1° |
| C17 | C20 | C26 | 120.3° | 119.9° |
| C20 | C17 | C21 | 119.4° | 119.8° |
| C17 | C20 | H3 | 119.8° | 120.0° |
| C20 | C26 | C24 | 118.5° | 120.1° |
| C26 | C20 | H3 | 119.8° | 120.1° |
| C20 | C26 | H5 | 120.8° | 120.0° |
| C17 | C21 | C25 | 120.5° | 119.9° |
| C17 | C21 | H4 | 119.7° | 120.0° |
| C26 | C24 | C25 | 121.6° | 120.1° |
| C26 | C24 | F27 | 118.6° | 119.9° |
| C24 | C26 | H5 | 120.8° | 119.9° |
| C21 | C25 | C24 | 119.6° | 120.1° |
| C25 | C21 | H4 | 119.8° | 120.1° |
| C21 | C25 | H13 | 120.2° | 120.0° |
| C25 | C24 | F27 | 119.8° | 119.9° |
| C24 | C25 | H13 | 120.2° | 119.9° |
| H6 | C28 | H7 | 109.5° | 109.4° |
| H14 | C29 | H15 | 109.4° | 109.5° |
| H16 | C30 | H17 | 109.5° | 109.5° |
| H18 | C31 | H19 | 109.5° | 109.5° |
| H20 | C32 | H21 | 109.5° | 109.5° |
| H22 | N33 | H23 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N33 | C14 | N10 | N15 | 176.6° | 180.0° |
| N33 | C14 | N10 | C4 | 179.1° | 180.0° |
| N33 | C14 | N15 | C5 | 177.3° | 180.0° |
| C14 | N33 | H22 | H23 | 120.0° | 180.0° |
| C14 | N10 | C4 | C1 | 4.5° | 0.1° |
| N10 | C14 | N15 | C5 | 0.7° | 0.0° |
| C14 | N10 | C4 | H1 | 175.5° | 179.9° |
| N10 | C14 | N33 | H22 | 0.0° | 0.1° |
| N10 | C14 | N33 | H23 | 120.0° | 180.0° |
| C4 | N10 | C14 | N15 | 2.4° | 0.0° |
| N10 | C4 | C1 | H1 | 180.0° | 180.0° |
| N10 | C4 | C1 | C5 | 4.6° | 0.0° |
| N10 | C4 | C1 | N3 | 177.4° | 180.0° |
| C14 | N15 | C5 | C1 | 1.1° | 0.0° |
| C14 | N15 | C5 | N6 | 177.3° | 180.0° |
| N15 | C14 | N33 | H22 | 176.7° | 180.0° |
| N15 | C14 | N33 | H23 | 63.3° | 0.0° |
| C4 | C1 | C5 | N15 | 3.1° | 0.0° |
| C4 | C1 | C5 | N3 | 178.5° | 179.9° |
| C4 | C1 | C5 | N6 | 179.9° | 180.0° |
| C4 | C1 | N3 | C7 | 179.5° | 179.9° |
| N15 | C5 | C1 | N6 | 177.1° | 180.0° |
| N15 | C5 | C1 | N3 | 178.4° | 180.0° |
| N15 | C5 | N6 | C7 | 177.5° | 180.0° |
| N15 | C5 | N6 | C28 | 1.6° | 0.1° |
| C5 | C1 | N3 | C7 | 1.3° | 0.0° |
| C1 | C5 | N6 | C7 | 0.9° | 0.0° |
| C1 | C5 | N6 | C28 | 175.1° | 180.0° |
| C5 | C1 | C4 | H1 | 175.4° | 179.9° |
| N3 | C1 | C5 | N6 | 1.3° | 0.0° |
| C1 | N3 | C7 | N6 | 0.8° | 0.0° |
| N3 | C1 | C4 | H1 | 2.6° | 0.0° |
| C1 | N3 | C7 | H2 | 179.2° | 179.9° |
| C5 | N6 | C7 | N3 | 0.1° | 0.0° |
| C5 | N6 | C7 | C28 | 175.8° | 180.0° |
| C5 | N6 | C28 | C30 | 129.1° | 85.0° |
| C5 | N6 | C7 | H2 | 179.9° | 180.0° |
| C5 | N6 | C28 | H6 | 111.1° | 155.0° |
| C5 | N6 | C28 | H7 | 9.2° | 35.1° |
| N3 | C7 | N6 | H2 | 180.0° | 179.9° |
| N3 | C7 | N6 | C28 | 175.7° | 180.0° |
| C7 | N6 | C28 | C30 | 55.8° | 95.0° |
| C7 | N6 | C28 | H6 | 64.0° | 25.0° |
| C7 | N6 | C28 | H7 | 175.7° | 144.9° |
| N6 | C28 | C30 | H6 | 119.9° | 120.0° |
| N6 | C28 | C30 | H7 | 119.8° | 120.1° |
| N6 | C28 | C30 | C32 | 169.3° | 180.0° |
| C28 | N6 | C7 | H2 | 4.3° | 0.0° |
| N6 | C28 | H6 | H7 | 120.5° | 120.0° |
| N6 | C28 | C30 | H16 | 70.8° | 60.0° |
| N6 | C28 | C30 | H17 | 49.4° | 60.0° |
| O22 | C8 | C13 | O23 | 2.1° | 0.1° |
| O22 | C8 | C13 | C2 | 178.3° | 179.8° |
| O22 | C8 | C2 | C11 | 2.0° | 0.2° |
| O22 | C8 | C13 | C16 | 178.6° | 179.8° |
| O22 | C8 | C2 | C9 | 177.3° | 179.8° |
| N19 | C29 | C31 | H14 | 120.4° | 120.0° |
| N19 | C29 | C31 | H15 | 120.4° | 120.0° |
| C29 | N19 | C11 | H10 | 180.0° | 180.0° |
| C29 | N19 | C11 | C2 | 176.3° | 180.0° |
| C29 | N19 | C11 | O18 | 0.1° | 0.0° |
| N19 | C29 | C31 | C32 | 175.5° | 180.0° |
| N19 | C29 | H14 | H15 | 118.7° | 120.1° |
| N19 | C29 | C31 | H18 | 55.3° | 60.0° |
| N19 | C29 | C31 | H19 | 64.2° | 60.0° |
| C31 | C29 | N19 | C11 | 79.9° | 180.0° |
| C29 | C31 | C32 | C30 | 68.2° | 180.0° |
| C29 | C31 | C32 | H18 | 120.2° | 119.9° |
| C29 | C31 | C32 | H19 | 120.2° | 120.0° |
| C31 | C29 | N19 | H10 | 100.0° | 0.0° |
| C31 | C29 | H14 | H15 | 118.7° | 120.0° |
| C29 | C31 | H18 | H19 | 119.2° | 120.0° |
| C29 | C31 | C32 | H20 | 171.9° | 60.0° |
| C29 | C31 | C32 | H21 | 51.8° | 60.0° |
| C28 | C30 | C32 | H16 | 119.9° | 120.1° |
| C28 | C30 | C32 | H17 | 119.9° | 120.0° |
| C28 | C30 | C32 | C31 | 178.5° | 180.0° |
| C30 | C28 | H6 | H7 | 120.5° | 120.0° |
| C28 | C30 | H16 | H17 | 120.3° | 120.0° |
| C28 | C30 | C32 | H20 | 61.5° | 60.0° |
| C28 | C30 | C32 | H21 | 58.5° | 60.0° |
| N19 | C11 | C2 | C8 | 9.5° | 180.0° |
| N19 | C11 | C2 | O18 | 176.5° | 179.9° |
| N19 | C11 | C2 | C9 | 171.2° | 0.0° |
| C11 | N19 | C29 | H14 | 159.6° | 60.1° |
| C11 | N19 | C29 | H15 | 40.5° | 60.0° |
| O23 | C13 | C8 | C16 | 179.2° | 179.9° |
| O23 | C13 | C8 | C2 | 179.6° | 180.0° |
| O23 | C13 | C16 | C12 | 179.5° | 180.0° |
| O23 | C13 | C16 | H9 | 0.5° | 0.1° |
| C30 | C32 | C31 | H20 | 120.0° | 120.0° |
| C30 | C32 | C31 | H21 | 120.0° | 120.0° |
| C32 | C30 | C28 | H6 | 49.4° | 60.0° |
| C32 | C30 | C28 | H7 | 70.9° | 60.0° |
| C32 | C30 | H16 | H17 | 120.3° | 120.0° |
| C30 | C32 | C31 | H18 | 171.6° | 60.1° |
| C30 | C32 | C31 | H19 | 52.1° | 60.0° |
| C30 | C32 | H20 | H21 | 120.1° | 120.0° |
| C13 | C8 | C2 | C11 | 179.9° | 179.9° |
| C13 | C8 | C2 | C9 | 0.8° | 0.1° |
| C8 | C13 | C16 | C12 | 1.3° | 0.1° |
| C8 | C13 | C16 | H9 | 178.7° | 180.0° |
| C13 | C8 | O22 | H11 | 180.0° | 89.9° |
| C8 | C13 | O23 | H12 | 180.0° | 89.9° |
| C8 | C2 | C11 | C9 | 179.3° | 180.0° |
| C8 | C2 | C11 | O18 | 174.0° | 0.0° |
| C2 | C8 | C13 | C16 | 0.4° | 0.1° |
| C8 | C2 | C9 | C12 | 1.1° | 0.0° |
| C8 | C2 | C9 | H8 | 178.8° | 180.0° |
| C2 | C8 | O22 | H11 | 1.8° | 90.2° |
| C11 | C2 | C9 | C12 | 179.5° | 180.0° |
| C11 | C2 | C9 | H8 | 0.5° | 0.0° |
| C2 | C11 | N19 | H10 | 3.7° | 0.1° |
| O18 | C11 | C2 | C9 | 5.3° | 180.0° |
| O18 | C11 | N19 | H10 | 179.9° | 180.0° |
| C13 | C16 | C12 | H9 | 180.0° | 180.0° |
| C13 | C16 | C12 | C9 | 1.0° | 0.0° |
| C13 | C16 | C12 | C17 | 179.7° | 180.0° |
| C16 | C13 | O23 | H12 | 0.8° | 89.9° |
| C2 | C9 | C12 | C16 | 0.2° | 0.0° |
| C2 | C9 | C12 | H8 | 180.0° | 180.0° |
| C2 | C9 | C12 | C17 | 179.1° | 180.0° |
| C32 | C31 | C29 | H14 | 64.0° | 60.0° |
| C32 | C31 | C29 | H15 | 55.1° | 60.0° |
| C31 | C32 | C30 | H16 | 58.6° | 59.9° |
| C31 | C32 | C30 | H17 | 61.6° | 60.0° |
| C32 | C31 | H18 | H19 | 119.3° | 120.1° |
| C31 | C32 | H20 | H21 | 120.2° | 120.1° |
| C16 | C12 | C9 | C17 | 179.3° | 180.0° |
| C16 | C12 | C17 | C20 | 37.7° | 179.7° |
| C16 | C12 | C17 | C21 | 143.9° | 0.0° |
| C16 | C12 | C9 | H8 | 179.8° | 180.0° |
| C9 | C12 | C17 | C20 | 143.0° | 0.3° |
| C9 | C12 | C17 | C21 | 35.4° | 180.0° |
| C9 | C12 | C16 | H9 | 179.0° | 180.0° |
| C12 | C17 | C20 | C21 | 178.5° | 179.7° |
| C12 | C17 | C20 | C26 | 177.9° | 179.7° |
| C12 | C17 | C21 | C25 | 179.1° | 179.7° |
| C12 | C17 | C20 | H3 | 2.1° | 0.4° |
| C12 | C17 | C21 | H4 | 0.9° | 0.3° |
| C17 | C12 | C9 | H8 | 0.9° | 0.1° |
| C17 | C12 | C16 | H9 | 0.3° | 0.0° |
| C17 | C20 | C26 | H3 | 180.0° | 179.9° |
| C17 | C20 | C26 | C24 | 2.2° | 0.0° |
| C20 | C17 | C21 | C25 | 2.5° | 0.0° |
| C20 | C17 | C21 | H4 | 177.5° | 179.9° |
| C17 | C20 | C26 | H5 | 177.7° | 179.9° |
| C26 | C20 | C17 | C21 | 3.7° | 0.0° |
| C20 | C26 | C24 | H5 | 180.0° | 180.0° |
| C20 | C26 | C24 | C25 | 0.4° | 0.1° |
| C20 | C26 | C24 | F27 | 179.7° | 180.0° |
| C17 | C21 | C25 | H4 | 180.0° | 180.0° |
| C17 | C21 | C25 | C24 | 0.1° | 0.1° |
| C21 | C17 | C20 | H3 | 176.3° | 180.0° |
| C17 | C21 | C25 | H13 | 179.9° | 180.0° |
| C26 | C24 | C25 | C21 | 1.6° | 0.1° |
| C26 | C24 | C25 | F27 | 179.4° | 179.9° |
| C24 | C26 | C20 | H3 | 177.7° | 180.0° |
| C26 | C24 | C25 | H13 | 178.5° | 180.0° |
| C21 | C25 | C24 | H13 | 180.0° | 179.9° |
| C21 | C25 | C24 | F27 | 179.1° | 180.0° |
| C24 | C25 | C21 | H4 | 179.9° | 179.9° |
| C25 | C24 | C26 | H5 | 179.7° | 179.9° |
| F27 | C24 | C26 | H5 | 0.3° | 0.0° |
| F27 | C24 | C25 | H13 | 0.9° | 0.0° |
| H3 | C20 | C26 | H5 | 2.3° | 0.0° |
| H4 | C21 | C25 | H13 | 0.1° | 0.0° |
| H6 | C28 | C30 | H16 | 169.3° | 180.0° |
| H6 | C28 | C30 | H17 | 70.5° | 60.0° |
| H7 | C28 | C30 | H16 | 49.0° | 60.1° |
| H7 | C28 | C30 | H17 | 169.2° | 179.9° |
| H10 | N19 | C29 | H14 | 20.4° | 120.0° |
| H10 | N19 | C29 | H15 | 139.5° | 120.0° |
| H14 | C29 | C31 | H18 | 175.7° | 180.0° |
| H14 | C29 | C31 | H19 | 56.2° | 60.1° |
| H15 | C29 | C31 | H18 | 65.1° | 60.0° |
| H15 | C29 | C31 | H19 | 175.3° | 179.9° |
| H16 | C30 | C32 | H20 | 178.6° | 179.9° |
| H16 | C30 | C32 | H21 | 61.3° | 60.1° |
| H17 | C30 | C32 | H20 | 58.3° | 60.0° |
| H17 | C30 | C32 | H21 | 178.4° | 180.0° |
| H18 | C31 | C32 | H20 | 51.7° | 59.9° |
| H18 | C31 | C32 | H21 | 68.4° | 180.0° |
| H19 | C31 | C32 | H20 | 67.9° | 179.9° |
| H19 | C31 | C32 | H21 | 172.0° | 60.0° |
