YIX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.56Å | |
| C2 | N3 | sing | 1.47Å | 1.46Å | |
| N3 | C4 | sing | 1.35Å | 1.37Å | |
| C4 | O5 | doub | 1.22Å | 1.20Å | |
| C4 | N6 | sing | 1.35Å | 1.36Å | |
| N6 | C7 | sing | 1.47Å | 1.47Å | |
| C7 | C8 | sing | 1.51Å | 1.55Å | |
| C8 | C9 | sing | 1.38Å | 1.44Å | Aromatic |
| C8 | C13 | doub | 1.39Å | 1.43Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.42Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.42Å | Aromatic |
| C13 | S14 | sing | 1.76Å | 1.82Å | |
| S14 | C15 | sing | 1.76Å | 1.76Å | |
| C15 | C16 | sing | 1.41Å | 1.45Å | Aromatic |
| C15 | C26 | doub | 1.36Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.36Å | 1.41Å | Aromatic |
| C17 | C18 | sing | 1.41Å | 1.46Å | Aromatic |
| C18 | N19 | doub | 1.32Å | 1.36Å | Aromatic |
| C18 | N25 | sing | 1.37Å | 1.40Å | Aromatic |
| N19 | N20 | sing | 1.29Å | 1.29Å | Aromatic |
| N20 | C21 | doub | 1.31Å | 1.33Å | Aromatic |
| C21 | C22 | sing | 1.51Å | 1.52Å | |
| C21 | N25 | sing | 1.36Å | 1.36Å | Aromatic |
| C22 | C23 | sing | 1.53Å | 1.52Å | |
| C22 | C24 | sing | 1.53Å | 1.51Å | |
| N25 | C26 | sing | 1.37Å | 1.40Å | Aromatic |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| C2 | H21C | sing | 1.09Å | 1.10Å | |
| C2 | H22C | sing | 1.09Å | 1.10Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| N6 | H6 | sing | 0.97Å | 1.00Å | |
| C7 | H71C | sing | 1.09Å | 1.10Å | |
| C7 | H72C | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H233 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C24 | H243 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N3 | 106.4° | 109.5° |
| C2 | C1 | H11C | 109.5° | 109.5° |
| C2 | C1 | H12C | 109.4° | 109.5° |
| C2 | C1 | H13C | 109.4° | 109.5° |
| C1 | C2 | H21C | 110.5° | 109.5° |
| C1 | C2 | H22C | 110.5° | 109.5° |
| C2 | N3 | C4 | 125.4° | 120.0° |
| N3 | C2 | H21C | 110.5° | 109.5° |
| N3 | C2 | H22C | 110.5° | 109.5° |
| C2 | N3 | H3 | 117.3° | 120.0° |
| N3 | C4 | O5 | 120.7° | 120.0° |
| N3 | C4 | N6 | 119.2° | 120.0° |
| C4 | N3 | H3 | 117.3° | 120.0° |
| O5 | C4 | N6 | 120.1° | 120.0° |
| C4 | N6 | C7 | 125.6° | 120.0° |
| C4 | N6 | H6 | 117.2° | 120.0° |
| N6 | C7 | C8 | 117.2° | 109.5° |
| C7 | N6 | H6 | 117.2° | 120.0° |
| N6 | C7 | H71C | 107.0° | 109.5° |
| N6 | C7 | H72C | 107.0° | 109.5° |
| C7 | C8 | C9 | 122.3° | 120.0° |
| C7 | C8 | C13 | 117.8° | 120.0° |
| C8 | C7 | H71C | 107.0° | 109.5° |
| C8 | C7 | H72C | 107.0° | 109.5° |
| C9 | C8 | C13 | 119.8° | 119.9° |
| C8 | C9 | C10 | 119.7° | 120.1° |
| C8 | C9 | H9 | 120.1° | 120.0° |
| C8 | C13 | C12 | 119.2° | 119.8° |
| C8 | C13 | S14 | 120.1° | 120.1° |
| C9 | C10 | C11 | 120.1° | 120.2° |
| C10 | C9 | H9 | 120.2° | 120.0° |
| C9 | C10 | H10 | 120.0° | 119.9° |
| C10 | C11 | C12 | 121.0° | 120.1° |
| C11 | C10 | H10 | 120.0° | 120.0° |
| C10 | C11 | H11 | 119.5° | 120.0° |
| C11 | C12 | C13 | 120.2° | 119.9° |
| C12 | C11 | H11 | 119.5° | 120.0° |
| C11 | C12 | H12 | 119.9° | 120.0° |
| C12 | C13 | S14 | 120.7° | 120.1° |
| C13 | C12 | H12 | 119.9° | 120.1° |
| C13 | S14 | C15 | 100.0° | 103.0° |
| S14 | C15 | C16 | 122.7° | 119.9° |
| S14 | C15 | C26 | 117.4° | 119.9° |
| C16 | C15 | C26 | 119.8° | 120.2° |
| C15 | C16 | C17 | 119.1° | 119.8° |
| C15 | C16 | H16 | 120.4° | 120.1° |
| C15 | C26 | N25 | 120.7° | 120.4° |
| C15 | C26 | H26 | 119.6° | 119.8° |
| C16 | C17 | C18 | 120.1° | 119.4° |
| C17 | C16 | H16 | 120.4° | 120.1° |
| C16 | C17 | H17 | 119.9° | 120.3° |
| C17 | C18 | N19 | 135.2° | 133.4° |
| C17 | C18 | N25 | 118.6° | 119.8° |
| C18 | C17 | H17 | 120.0° | 120.3° |
| N19 | C18 | N25 | 106.2° | 106.8° |
| C18 | N19 | N20 | 108.4° | 109.4° |
| C18 | N25 | C21 | 106.5° | 105.9° |
| C18 | N25 | C26 | 121.6° | 120.5° |
| N19 | N20 | C21 | 111.4° | 110.3° |
| N20 | C21 | C22 | 129.3° | 126.2° |
| N20 | C21 | N25 | 107.5° | 107.5° |
| C22 | C21 | N25 | 123.1° | 126.3° |
| C21 | C22 | C23 | 112.6° | 109.4° |
| C21 | C22 | C24 | 112.2° | 109.5° |
| C21 | C22 | H22 | 104.4° | 109.4° |
| C21 | N25 | C26 | 131.9° | 133.6° |
| C23 | C22 | C24 | 106.4° | 109.5° |
| C23 | C22 | H22 | 110.5° | 109.5° |
| C22 | C23 | H231 | 109.5° | 109.5° |
| C22 | C23 | H232 | 109.5° | 109.5° |
| C22 | C23 | H233 | 109.4° | 109.4° |
| C24 | C22 | H22 | 110.9° | 109.5° |
| C22 | C24 | H241 | 109.5° | 109.5° |
| C22 | C24 | H242 | 109.5° | 109.5° |
| C22 | C24 | H243 | 109.5° | 109.5° |
| N25 | C26 | H26 | 119.6° | 119.7° |
| H11C | C1 | H12C | 109.5° | 109.5° |
| H11C | C1 | H13C | 109.5° | 109.5° |
| H12C | C1 | H13C | 109.5° | 109.5° |
| H21C | C2 | H22C | 108.4° | 109.5° |
| H71C | C7 | H72C | 111.8° | 109.4° |
| H231 | C23 | H232 | 109.5° | 109.5° |
| H231 | C23 | H233 | 109.4° | 109.5° |
| H232 | C23 | H233 | 109.5° | 109.5° |
| H241 | C24 | H242 | 109.4° | 109.5° |
| H241 | C24 | H243 | 109.5° | 109.5° |
| H242 | C24 | H243 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N3 | H21C | 120.0° | 120.0° |
| C1 | C2 | N3 | H22C | 120.0° | 120.0° |
| C1 | C2 | N3 | C4 | 166.2° | 180.0° |
| C2 | C1 | H11C | H12C | 120.0° | 120.0° |
| C2 | C1 | H11C | H13C | 120.0° | 120.0° |
| C2 | C1 | H12C | H13C | 120.0° | 120.0° |
| C1 | C2 | H21C | H22C | 121.3° | 120.0° |
| C1 | C2 | N3 | H3 | 13.8° | 0.0° |
| C2 | N3 | C4 | H3 | 180.0° | 180.0° |
| C2 | N3 | C4 | O5 | 0.5° | 0.1° |
| C2 | N3 | C4 | N6 | 179.8° | 180.0° |
| N3 | C2 | C1 | H11C | 180.0° | 180.0° |
| N3 | C2 | C1 | H12C | 60.0° | 60.0° |
| N3 | C2 | C1 | H13C | 60.0° | 60.0° |
| N3 | C2 | H21C | H22C | 121.2° | 120.0° |
| N3 | C4 | O5 | N6 | 179.2° | 179.9° |
| N3 | C4 | N6 | C7 | 179.2° | 180.0° |
| C4 | N3 | C2 | H21C | 46.2° | 60.0° |
| C4 | N3 | C2 | H22C | 73.8° | 60.0° |
| N3 | C4 | N6 | H6 | 0.8° | 0.1° |
| O5 | C4 | N6 | C7 | 0.1° | 0.0° |
| O5 | C4 | N3 | H3 | 179.5° | 180.0° |
| O5 | C4 | N6 | H6 | 179.9° | 180.0° |
| C4 | N6 | C7 | H6 | 180.0° | 180.0° |
| C4 | N6 | C7 | C8 | 137.0° | 180.0° |
| N6 | C4 | N3 | H3 | 0.2° | 0.0° |
| C4 | N6 | C7 | H71C | 16.9° | 60.0° |
| C4 | N6 | C7 | H72C | 103.1° | 60.0° |
| N6 | C7 | C8 | H71C | 120.0° | 120.0° |
| N6 | C7 | C8 | H72C | 120.0° | 120.0° |
| N6 | C7 | C8 | C9 | 21.0° | 100.0° |
| N6 | C7 | C8 | C13 | 161.6° | 79.7° |
| N6 | C7 | H71C | H72C | 116.8° | 120.0° |
| C7 | C8 | C9 | C13 | 177.4° | 179.7° |
| C7 | C8 | C9 | C10 | 178.0° | 180.0° |
| C7 | C8 | C13 | C12 | 178.2° | 179.7° |
| C7 | C8 | C13 | S14 | 0.1° | 0.0° |
| C8 | C7 | N6 | H6 | 43.0° | 0.0° |
| C8 | C7 | H71C | H72C | 116.8° | 120.0° |
| C7 | C8 | C9 | H9 | 2.0° | 0.1° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.1° | 0.1° |
| C9 | C8 | C13 | C12 | 0.8° | 0.5° |
| C9 | C8 | C13 | S14 | 177.6° | 179.7° |
| C9 | C8 | C7 | H71C | 99.0° | 140.0° |
| C9 | C8 | C7 | H72C | 141.0° | 20.0° |
| C8 | C9 | C10 | H10 | 179.9° | 180.0° |
| C13 | C8 | C9 | C10 | 0.6° | 0.3° |
| C8 | C13 | C12 | C11 | 0.5° | 0.5° |
| C8 | C13 | C12 | S14 | 178.3° | 179.8° |
| C8 | C13 | S14 | C15 | 110.2° | 174.3° |
| C13 | C8 | C7 | H71C | 78.4° | 40.3° |
| C13 | C8 | C7 | H72C | 41.5° | 160.2° |
| C13 | C8 | C9 | H9 | 179.4° | 179.8° |
| C8 | C13 | C12 | H12 | 179.6° | 179.7° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.2° | 0.1° |
| C9 | C10 | C11 | H11 | 179.8° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.0° | 0.3° |
| C11 | C10 | C9 | H9 | 179.8° | 180.0° |
| C10 | C11 | C12 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | H12 | 180.0° | 179.8° |
| C11 | C12 | C13 | S14 | 177.9° | 179.7° |
| C12 | C11 | C10 | H10 | 179.8° | 180.0° |
| C12 | C13 | S14 | C15 | 68.1° | 6.0° |
| C13 | C12 | C11 | H11 | 180.0° | 179.8° |
| C13 | S14 | C15 | C16 | 27.9° | 66.4° |
| C13 | S14 | C15 | C26 | 152.9° | 113.8° |
| S14 | C13 | C12 | H12 | 2.1° | 0.0° |
| S14 | C15 | C16 | C26 | 179.2° | 179.8° |
| S14 | C15 | C16 | C17 | 179.4° | 180.0° |
| S14 | C15 | C26 | N25 | 179.3° | 179.8° |
| S14 | C15 | C16 | H16 | 0.6° | 0.0° |
| S14 | C15 | C26 | H26 | 0.7° | 0.1° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.8° | 0.0° |
| C16 | C15 | C26 | N25 | 1.4° | 0.4° |
| C16 | C15 | C26 | H26 | 178.5° | 179.7° |
| C15 | C16 | C17 | H17 | 179.2° | 180.0° |
| C26 | C15 | C16 | C17 | 0.2° | 0.2° |
| C15 | C26 | N25 | C18 | 1.7° | 0.4° |
| C15 | C26 | N25 | C21 | 179.0° | 179.8° |
| C15 | C26 | N25 | H26 | 180.0° | 179.9° |
| C26 | C15 | C16 | H16 | 179.8° | 179.8° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | N19 | 178.7° | 179.9° |
| C16 | C17 | C18 | N25 | 0.6° | 0.0° |
| C17 | C18 | N19 | N25 | 179.4° | 180.0° |
| C17 | C18 | N19 | N20 | 179.9° | 180.0° |
| C17 | C18 | N25 | C21 | 179.9° | 179.9° |
| C17 | C18 | N25 | C26 | 0.7° | 0.2° |
| C18 | C17 | C16 | H16 | 179.2° | 180.0° |
| C18 | N19 | N20 | C21 | 0.8° | 0.0° |
| N19 | C18 | N25 | C21 | 0.4° | 0.0° |
| N19 | C18 | N25 | C26 | 179.8° | 179.8° |
| N19 | C18 | C17 | H17 | 1.2° | 0.0° |
| N25 | C18 | N19 | N20 | 0.7° | 0.0° |
| C18 | N25 | C21 | N20 | 0.0° | 0.1° |
| C18 | N25 | C21 | C22 | 179.1° | 179.9° |
| C18 | N25 | C21 | C26 | 179.4° | 179.8° |
| C18 | N25 | C26 | H26 | 178.3° | 179.7° |
| N25 | C18 | C17 | H17 | 179.5° | 180.0° |
| N19 | N20 | C21 | C22 | 179.5° | 180.0° |
| N19 | N20 | C21 | N25 | 0.5° | 0.1° |
| N20 | C21 | C22 | N25 | 178.9° | 179.8° |
| N20 | C21 | C22 | C23 | 78.4° | 60.1° |
| N20 | C21 | C22 | C24 | 41.6° | 59.9° |
| N20 | C21 | N25 | C26 | 179.3° | 179.8° |
| N20 | C21 | C22 | H22 | 161.8° | 179.9° |
| C21 | C22 | C23 | C24 | 123.3° | 120.0° |
| C21 | C22 | C23 | H22 | 116.3° | 119.9° |
| C21 | C22 | C24 | H22 | 116.3° | 120.0° |
| C22 | C21 | N25 | C26 | 0.2° | 0.1° |
| C21 | C22 | C23 | H231 | 180.0° | 60.0° |
| C21 | C22 | C23 | H232 | 60.0° | 180.0° |
| C21 | C22 | C23 | H233 | 60.0° | 60.0° |
| C21 | C22 | C24 | H241 | 180.0° | 60.0° |
| C21 | C22 | C24 | H242 | 60.0° | 60.0° |
| C21 | C22 | C24 | H243 | 60.0° | 180.0° |
| N25 | C21 | C22 | C23 | 102.7° | 120.0° |
| N25 | C21 | C22 | C24 | 137.3° | 119.9° |
| C21 | N25 | C26 | H26 | 1.0° | 0.1° |
| N25 | C21 | C22 | H22 | 17.2° | 0.1° |
| C23 | C22 | C24 | H22 | 120.1° | 120.0° |
| C22 | C23 | H231 | H232 | 120.0° | 120.0° |
| C22 | C23 | H231 | H233 | 120.0° | 120.0° |
| C22 | C23 | H232 | H233 | 120.0° | 120.0° |
| C23 | C22 | C24 | H241 | 56.5° | 60.0° |
| C23 | C22 | C24 | H242 | 63.5° | 180.0° |
| C23 | C22 | C24 | H243 | 176.5° | 60.0° |
| C24 | C22 | C23 | H231 | 56.7° | 60.0° |
| C24 | C22 | C23 | H232 | 176.7° | 60.0° |
| C24 | C22 | C23 | H233 | 63.2° | 180.0° |
| C22 | C24 | H241 | H242 | 120.0° | 120.0° |
| C22 | C24 | H241 | H243 | 120.0° | 120.0° |
| C22 | C24 | H242 | H243 | 120.0° | 120.0° |
| H11C | C1 | H12C | H13C | 120.0° | 120.0° |
| H11C | C1 | C2 | H21C | 60.0° | 60.0° |
| H11C | C1 | C2 | H22C | 60.0° | 60.0° |
| H12C | C1 | C2 | H21C | 60.0° | 60.0° |
| H12C | C1 | C2 | H22C | 180.0° | 180.0° |
| H13C | C1 | C2 | H21C | 180.0° | 180.0° |
| H13C | C1 | C2 | H22C | 60.0° | 60.0° |
| H21C | C2 | N3 | H3 | 133.8° | 120.0° |
| H22C | C2 | N3 | H3 | 106.2° | 120.0° |
| H6 | N6 | C7 | H71C | 163.0° | 120.0° |
| H6 | N6 | C7 | H72C | 77.0° | 120.0° |
| H9 | C9 | C10 | H10 | 0.2° | 0.1° |
| H10 | C10 | C11 | H11 | 0.2° | 0.1° |
| H11 | C11 | C12 | H12 | 0.0° | 0.0° |
| H16 | C16 | C17 | H17 | 0.7° | 0.0° |
| H22 | C22 | C23 | H231 | 63.7° | 180.0° |
| H22 | C22 | C23 | H232 | 56.3° | 60.0° |
| H22 | C22 | C23 | H233 | 176.4° | 60.0° |
| H22 | C22 | C24 | H241 | 63.7° | 180.0° |
| H22 | C22 | C24 | H242 | 176.4° | 60.0° |
| H22 | C22 | C24 | H243 | 56.3° | 60.0° |
| H231 | C23 | H232 | H233 | 120.0° | 120.1° |
| H241 | C24 | H242 | H243 | 120.0° | 120.0° |
