5IL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O14 | C10 | doub | 1.22Å | 1.38Å | |
| C9 | C10 | sing | 1.42Å | 1.41Å | |
| C9 | C8 | doub | 1.35Å | 1.41Å | |
| C10 | C5 | sing | 1.48Å | 1.49Å | |
| N15 | C8 | sing | 1.38Å | 1.48Å | |
| N15 | C16 | sing | 1.40Å | 1.46Å | |
| C8 | C7 | sing | 1.48Å | 1.46Å | |
| C17 | C16 | doub | 1.39Å | 1.43Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C21 | sing | 1.40Å | 1.41Å | Aromatic |
| C23 | C24 | sing | 1.53Å | 1.53Å | |
| C23 | N22 | sing | 1.47Å | 1.49Å | |
| C5 | C6 | doub | 1.39Å | 1.44Å | Aromatic |
| C5 | C4 | sing | 1.41Å | 1.38Å | Aromatic |
| C24 | N25 | sing | 1.47Å | 1.44Å | |
| C18 | C19 | doub | 1.38Å | 1.42Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.43Å | Aromatic |
| C21 | N22 | sing | 1.40Å | 1.44Å | |
| C21 | C20 | doub | 1.39Å | 1.41Å | Aromatic |
| C7 | C4 | sing | 1.48Å | 1.46Å | |
| C7 | O28 | doub | 1.21Å | 1.40Å | |
| N22 | C27 | sing | 1.47Å | 1.52Å | |
| C4 | C3 | doub | 1.39Å | 1.48Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.41Å | Aromatic |
| N25 | C26 | sing | 1.47Å | 1.42Å | |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | C26 | sing | 1.53Å | 1.52Å | |
| C3 | C2 | sing | 1.39Å | 1.43Å | Aromatic |
| C3 | S11 | sing | 1.76Å | 1.85Å | |
| O12 | S11 | doub | 1.42Å | 1.68Å | |
| S11 | O13 | doub | 1.42Å | 1.62Å | |
| S11 | N29 | sing | 1.66Å | 1.72Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C18 | H5 | sing | 1.08Å | 1.08Å | |
| C19 | H6 | sing | 1.08Å | 1.08Å | |
| C20 | H7 | sing | 1.08Å | 1.08Å | |
| C23 | H8 | sing | 1.09Å | 1.10Å | |
| C23 | H9 | sing | 1.09Å | 1.10Å | |
| C24 | H10 | sing | 1.09Å | 1.10Å | |
| C24 | H11 | sing | 1.09Å | 1.10Å | |
| C26 | H12 | sing | 1.09Å | 1.10Å | |
| C26 | H13 | sing | 1.09Å | 1.10Å | |
| C27 | H14 | sing | 1.09Å | 1.10Å | |
| C27 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.08Å | 1.08Å | |
| N15 | H17 | sing | 0.97Å | 1.00Å | |
| N25 | H18 | sing | 1.01Å | 1.00Å | |
| N29 | H20 | sing | 0.97Å | 1.00Å | |
| N29 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O14 | C10 | C9 | 120.3° | 119.7° |
| O14 | C10 | C5 | 119.7° | 119.7° |
| C10 | C9 | C8 | 120.3° | 121.6° |
| C9 | C10 | C5 | 119.9° | 120.5° |
| C10 | C9 | H16 | 119.8° | 119.2° |
| C9 | C8 | N15 | 117.7° | 119.7° |
| C9 | C8 | C7 | 119.8° | 120.5° |
| C8 | C9 | H16 | 119.8° | 119.3° |
| C10 | C5 | C6 | 118.5° | 120.9° |
| C10 | C5 | C4 | 120.4° | 119.5° |
| C8 | N15 | C16 | 125.5° | 120.0° |
| N15 | C8 | C7 | 122.4° | 119.8° |
| C8 | N15 | H17 | 117.3° | 120.0° |
| N15 | C16 | C17 | 117.9° | 120.1° |
| N15 | C16 | C21 | 122.9° | 120.1° |
| C16 | N15 | H17 | 117.2° | 120.0° |
| C8 | C7 | C4 | 120.0° | 118.9° |
| C8 | C7 | O28 | 120.0° | 120.6° |
| C16 | C17 | C18 | 120.7° | 119.9° |
| C17 | C16 | C21 | 119.1° | 119.8° |
| C16 | C17 | H4 | 119.7° | 120.0° |
| C17 | C18 | C19 | 119.9° | 120.2° |
| C18 | C17 | H4 | 119.7° | 120.0° |
| C17 | C18 | H5 | 120.0° | 119.8° |
| C16 | C21 | N22 | 122.1° | 120.1° |
| C16 | C21 | C20 | 120.2° | 119.8° |
| C24 | C23 | N22 | 113.0° | 109.4° |
| C23 | C24 | N25 | 112.6° | 109.4° |
| C24 | C23 | H8 | 108.6° | 109.5° |
| C24 | C23 | H9 | 108.6° | 109.5° |
| C23 | C24 | H10 | 108.7° | 109.5° |
| C23 | C24 | H11 | 108.7° | 109.5° |
| C23 | N22 | C21 | 118.3° | 111.0° |
| C23 | N22 | C27 | 107.6° | 110.9° |
| N22 | C23 | H8 | 108.6° | 109.5° |
| N22 | C23 | H9 | 108.6° | 109.5° |
| C6 | C5 | C4 | 121.1° | 119.7° |
| C5 | C6 | C1 | 120.0° | 119.8° |
| C5 | C6 | H3 | 120.0° | 120.1° |
| C5 | C4 | C7 | 119.4° | 119.0° |
| C5 | C4 | C3 | 118.8° | 119.9° |
| C24 | N25 | C26 | 112.8° | 110.9° |
| N25 | C24 | H10 | 108.7° | 109.5° |
| N25 | C24 | H11 | 108.7° | 109.5° |
| C24 | N25 | H18 | 108.7° | 111.0° |
| C18 | C19 | C20 | 119.8° | 120.2° |
| C19 | C18 | H5 | 120.0° | 119.9° |
| C18 | C19 | H6 | 120.1° | 119.8° |
| C6 | C1 | C2 | 119.9° | 120.5° |
| C6 | C1 | H1 | 120.1° | 119.8° |
| C1 | C6 | H3 | 120.0° | 120.0° |
| N22 | C21 | C20 | 117.8° | 120.1° |
| C21 | N22 | C27 | 117.5° | 111.0° |
| C21 | C20 | C19 | 120.4° | 120.0° |
| C21 | C20 | H7 | 119.8° | 120.0° |
| C4 | C7 | O28 | 120.0° | 120.5° |
| C7 | C4 | C3 | 121.8° | 121.1° |
| N22 | C27 | C26 | 113.3° | 109.4° |
| N22 | C27 | H14 | 108.5° | 109.4° |
| N22 | C27 | H15 | 108.5° | 109.5° |
| C4 | C3 | C2 | 119.6° | 119.7° |
| C4 | C3 | S11 | 122.9° | 120.1° |
| C20 | C19 | H6 | 120.1° | 119.9° |
| C19 | C20 | H7 | 119.8° | 119.9° |
| N25 | C26 | C27 | 112.1° | 109.4° |
| N25 | C26 | H12 | 108.8° | 109.5° |
| N25 | C26 | H13 | 108.8° | 109.5° |
| C26 | N25 | H18 | 108.6° | 111.0° |
| C1 | C2 | C3 | 120.7° | 120.5° |
| C2 | C1 | H1 | 120.1° | 119.8° |
| C1 | C2 | H2 | 119.6° | 119.8° |
| C27 | C26 | H12 | 108.8° | 109.5° |
| C27 | C26 | H13 | 108.8° | 109.5° |
| C26 | C27 | H14 | 108.5° | 109.5° |
| C26 | C27 | H15 | 108.5° | 109.6° |
| C2 | C3 | S11 | 117.5° | 120.2° |
| C3 | C2 | H2 | 119.7° | 119.8° |
| C3 | S11 | O12 | 110.9° | 106.4° |
| C3 | S11 | O13 | 110.2° | 106.4° |
| C3 | S11 | N29 | 108.8° | 107.2° |
| O12 | S11 | O13 | 109.6° | 123.1° |
| O12 | S11 | N29 | 108.4° | 106.4° |
| O13 | S11 | N29 | 108.8° | 106.4° |
| S11 | N29 | H20 | 109.5° | 120.0° |
| S11 | N29 | H21 | 109.4° | 120.0° |
| H8 | C23 | H9 | 109.5° | 109.5° |
| H10 | C24 | H11 | 109.5° | 109.4° |
| H12 | C26 | H13 | 109.5° | 109.5° |
| H14 | C27 | H15 | 109.5° | 109.5° |
| H20 | N29 | H21 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O14 | C10 | C9 | C5 | 180.0° | 179.9° |
| O14 | C10 | C9 | C8 | 179.7° | 179.5° |
| O14 | C10 | C5 | C6 | 0.0° | 0.1° |
| O14 | C10 | C5 | C4 | 179.9° | 179.5° |
| O14 | C10 | C9 | H16 | 0.3° | 0.1° |
| C10 | C9 | C8 | H16 | 180.0° | 179.4° |
| C10 | C9 | C8 | N15 | 179.9° | 179.7° |
| C10 | C9 | C8 | C7 | 0.5° | 0.4° |
| C9 | C10 | C5 | C6 | 180.0° | 179.9° |
| C9 | C10 | C5 | C4 | 0.2° | 0.7° |
| C8 | C9 | C10 | C5 | 0.3° | 0.7° |
| C9 | C8 | N15 | C7 | 179.4° | 180.0° |
| C9 | C8 | N15 | C16 | 144.2° | 120.1° |
| C9 | C8 | C7 | C4 | 0.5° | 0.0° |
| C9 | C8 | C7 | O28 | 179.9° | 180.0° |
| C9 | C8 | N15 | H17 | 35.8° | 60.0° |
| C10 | C5 | C6 | C4 | 179.8° | 179.4° |
| C10 | C5 | C6 | C1 | 180.0° | 180.0° |
| C10 | C5 | C4 | C7 | 0.2° | 0.4° |
| C10 | C5 | C4 | C3 | 179.9° | 179.7° |
| C10 | C5 | C6 | H3 | 0.0° | 0.5° |
| C5 | C10 | C9 | H16 | 179.7° | 179.9° |
| C8 | N15 | C16 | H17 | 180.0° | 179.9° |
| C8 | N15 | C16 | C17 | 145.1° | 6.1° |
| C8 | N15 | C16 | C21 | 35.5° | 173.7° |
| N15 | C8 | C7 | C4 | 179.9° | 180.0° |
| N15 | C8 | C7 | O28 | 0.4° | 0.1° |
| N15 | C8 | C9 | H16 | 0.1° | 0.3° |
| C16 | N15 | C8 | C7 | 36.4° | 59.9° |
| N15 | C16 | C17 | C21 | 179.4° | 179.8° |
| N15 | C16 | C17 | C18 | 179.5° | 179.8° |
| N15 | C16 | C21 | N22 | 0.3° | 0.2° |
| N15 | C16 | C21 | C20 | 179.7° | 179.7° |
| N15 | C16 | C17 | H4 | 0.5° | 0.2° |
| C8 | C7 | C4 | C5 | 0.4° | 0.1° |
| C8 | C7 | C4 | O28 | 179.6° | 179.9° |
| C8 | C7 | C4 | C3 | 179.7° | 180.0° |
| C7 | C8 | C9 | H16 | 179.5° | 179.7° |
| C7 | C8 | N15 | H17 | 143.6° | 120.0° |
| C16 | C17 | C18 | H4 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.1° | 0.0° |
| C17 | C16 | C21 | N22 | 179.7° | 180.0° |
| C17 | C16 | C21 | C20 | 0.3° | 0.1° |
| C16 | C17 | C18 | H5 | 179.9° | 180.0° |
| C17 | C16 | N15 | H17 | 34.9° | 174.0° |
| C18 | C17 | C16 | C21 | 0.1° | 0.1° |
| C17 | C18 | C19 | H5 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.2° | 0.0° |
| C17 | C18 | C19 | H6 | 179.8° | 180.0° |
| C16 | C21 | N22 | C23 | 92.1° | 120.0° |
| C16 | C21 | N22 | C20 | 179.9° | 179.9° |
| C16 | C21 | N22 | C27 | 136.1° | 116.2° |
| C16 | C21 | C20 | C19 | 0.3° | 0.1° |
| C21 | C16 | C17 | H4 | 179.9° | 179.9° |
| C16 | C21 | C20 | H7 | 179.7° | 180.0° |
| C21 | C16 | N15 | H17 | 144.4° | 6.2° |
| C24 | C23 | N22 | H8 | 120.5° | 120.0° |
| C24 | C23 | N22 | H9 | 120.5° | 119.9° |
| C23 | C24 | N25 | H10 | 120.5° | 120.0° |
| C23 | C24 | N25 | H11 | 120.5° | 120.0° |
| C24 | C23 | N22 | C21 | 172.1° | 176.8° |
| C24 | C23 | N22 | C27 | 51.8° | 59.3° |
| C23 | C24 | N25 | C26 | 54.0° | 59.3° |
| C24 | C23 | H8 | H9 | 118.4° | 120.0° |
| C23 | C24 | H10 | H11 | 118.5° | 120.0° |
| C23 | C24 | N25 | H18 | 66.5° | 64.5° |
| N22 | C23 | C24 | N25 | 54.2° | 58.4° |
| C23 | N22 | C21 | C27 | 131.8° | 123.8° |
| C23 | N22 | C21 | C20 | 87.9° | 60.0° |
| C23 | N22 | C27 | C26 | 52.4° | 59.3° |
| N22 | C23 | H8 | H9 | 118.4° | 120.0° |
| N22 | C23 | C24 | H10 | 174.6° | 178.4° |
| N22 | C23 | C24 | H11 | 66.3° | 61.6° |
| C23 | N22 | C27 | H14 | 172.9° | 60.7° |
| C23 | N22 | C27 | H15 | 68.2° | 179.3° |
| C5 | C6 | C1 | H3 | 180.0° | 179.5° |
| C6 | C5 | C4 | C7 | 180.0° | 179.8° |
| C6 | C5 | C4 | C3 | 0.0° | 0.3° |
| C5 | C6 | C1 | C2 | 0.2° | 0.6° |
| C5 | C6 | C1 | H1 | 179.8° | 179.8° |
| C4 | C5 | C6 | C1 | 0.1° | 0.6° |
| C5 | C4 | C7 | C3 | 179.9° | 180.0° |
| C5 | C4 | C7 | O28 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.0° | 0.0° |
| C5 | C4 | C3 | S11 | 180.0° | 180.0° |
| C4 | C5 | C6 | H3 | 179.9° | 179.9° |
| C24 | N25 | C26 | H18 | 120.5° | 123.8° |
| C24 | N25 | C26 | C27 | 54.0° | 59.3° |
| N25 | C24 | C23 | H8 | 174.7° | 178.4° |
| N25 | C24 | C23 | H9 | 66.3° | 61.6° |
| N25 | C24 | H10 | H11 | 118.6° | 120.0° |
| C24 | N25 | C26 | H12 | 174.4° | 60.7° |
| C24 | N25 | C26 | H13 | 66.4° | 179.3° |
| C18 | C19 | C20 | C21 | 0.0° | 0.0° |
| C18 | C19 | C20 | H6 | 180.0° | 180.0° |
| C19 | C18 | C17 | H4 | 179.9° | 180.0° |
| C18 | C19 | C20 | H7 | 180.0° | 180.0° |
| C6 | C1 | C2 | H1 | 180.0° | 179.7° |
| C6 | C1 | C2 | C3 | 0.1° | 0.3° |
| C6 | C1 | C2 | H2 | 179.9° | 179.8° |
| N22 | C21 | C20 | C19 | 179.8° | 180.0° |
| C21 | N22 | C27 | C26 | 171.2° | 176.8° |
| N22 | C21 | C20 | H7 | 0.2° | 0.1° |
| C21 | N22 | C23 | H8 | 51.5° | 56.8° |
| C21 | N22 | C23 | H9 | 67.4° | 63.2° |
| C21 | N22 | C27 | H14 | 50.6° | 63.2° |
| C21 | N22 | C27 | H15 | 68.2° | 56.8° |
| C20 | C21 | N22 | C27 | 43.8° | 63.8° |
| C21 | C20 | C19 | H7 | 180.0° | 179.9° |
| C21 | C20 | C19 | H6 | 180.0° | 180.0° |
| C7 | C4 | C3 | C2 | 179.9° | 179.9° |
| C7 | C4 | C3 | S11 | 0.1° | 0.0° |
| O28 | C7 | C4 | C3 | 0.1° | 0.0° |
| N22 | C27 | C26 | N25 | 54.6° | 58.4° |
| N22 | C27 | C26 | H14 | 120.6° | 119.9° |
| N22 | C27 | C26 | H15 | 120.6° | 120.0° |
| C27 | N22 | C23 | H8 | 172.4° | 179.3° |
| C27 | N22 | C23 | H9 | 68.7° | 60.7° |
| N22 | C27 | C26 | H12 | 175.0° | 61.6° |
| N22 | C27 | C26 | H13 | 65.8° | 178.4° |
| N22 | C27 | H14 | H15 | 118.3° | 120.0° |
| C4 | C3 | C2 | C1 | 0.0° | 0.0° |
| C4 | C3 | C2 | S11 | 180.0° | 180.0° |
| C4 | C3 | S11 | O12 | 58.2° | 48.5° |
| C4 | C3 | S11 | O13 | 63.4° | 178.6° |
| C4 | C3 | S11 | N29 | 177.3° | 65.0° |
| C4 | C3 | C2 | H2 | 180.0° | 179.9° |
| C20 | C19 | C18 | H5 | 179.8° | 180.0° |
| N25 | C26 | C27 | H12 | 120.4° | 120.0° |
| N25 | C26 | C27 | H13 | 120.4° | 120.0° |
| C26 | N25 | C24 | H10 | 174.5° | 179.3° |
| C26 | N25 | C24 | H11 | 66.5° | 60.7° |
| N25 | C26 | H12 | H13 | 118.8° | 120.0° |
| N25 | C26 | C27 | H14 | 175.2° | 61.5° |
| N25 | C26 | C27 | H15 | 66.0° | 178.4° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | S11 | 180.0° | 180.0° |
| C2 | C1 | C6 | H3 | 179.9° | 179.9° |
| C27 | C26 | H12 | H13 | 118.8° | 120.0° |
| C26 | C27 | H14 | H15 | 118.2° | 120.1° |
| C27 | C26 | N25 | H18 | 66.5° | 64.6° |
| C2 | C3 | S11 | O12 | 121.8° | 131.4° |
| C2 | C3 | S11 | O13 | 116.6° | 1.4° |
| C2 | C3 | S11 | N29 | 2.7° | 115.0° |
| C3 | C2 | C1 | H1 | 179.9° | 179.9° |
| C3 | S11 | O12 | O13 | 122.0° | 122.9° |
| C3 | S11 | O12 | N29 | 119.4° | 114.1° |
| C3 | S11 | O13 | N29 | 119.2° | 114.1° |
| S11 | C3 | C2 | H2 | 0.0° | 0.0° |
| C3 | S11 | N29 | H20 | 180.0° | 0.0° |
| C3 | S11 | N29 | H21 | 60.0° | 180.0° |
| O12 | S11 | O13 | N29 | 118.4° | 123.0° |
| O12 | S11 | N29 | H20 | 59.3° | 113.6° |
| O12 | S11 | N29 | H21 | 179.3° | 66.4° |
| O13 | S11 | N29 | H20 | 59.9° | 113.5° |
| O13 | S11 | N29 | H21 | 60.1° | 66.5° |
| S11 | N29 | H20 | H21 | 120.0° | 180.0° |
| H1 | C1 | C2 | H2 | 0.1° | 0.1° |
| H1 | C1 | C6 | H3 | 0.2° | 0.3° |
| H4 | C17 | C18 | H5 | 0.1° | 0.0° |
| H5 | C18 | C19 | H6 | 0.2° | 0.0° |
| H6 | C19 | C20 | H7 | 0.0° | 0.1° |
| H8 | C23 | C24 | H10 | 64.8° | 61.6° |
| H8 | C23 | C24 | H11 | 54.2° | 58.4° |
| H9 | C23 | C24 | H10 | 54.1° | 58.4° |
| H9 | C23 | C24 | H11 | 173.2° | 178.4° |
| H10 | C24 | N25 | H18 | 53.9° | 55.5° |
| H11 | C24 | N25 | H18 | 173.0° | 175.5° |
| H12 | C26 | C27 | H14 | 64.4° | 178.5° |
| H12 | C26 | C27 | H15 | 54.4° | 58.4° |
| H12 | C26 | N25 | H18 | 53.9° | 175.5° |
| H13 | C26 | C27 | H14 | 54.8° | 58.5° |
| H13 | C26 | C27 | H15 | 173.6° | 61.6° |
| H13 | C26 | N25 | H18 | 173.1° | 55.5° |
