XOC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | S1 | sing | 1.76Å | 1.76Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | N1 | sing | 1.39Å | 1.42Å | |
| C7 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | N1 | sing | 1.39Å | 1.42Å | |
| C8 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | S1 | sing | 1.76Å | 1.76Å | |
| C13 | C14 | sing | 1.51Å | 1.53Å | |
| C13 | N2 | sing | 1.35Å | 1.35Å | |
| C13 | O2 | doub | 1.21Å | 1.23Å | |
| C14 | N3 | sing | 1.47Å | 1.47Å | |
| C15 | C16 | sing | 1.53Å | 1.51Å | |
| C15 | N3 | sing | 1.47Å | 1.48Å | |
| C16 | C17 | sing | 1.53Å | 1.48Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C18 | C19 | sing | 1.53Å | 1.51Å | |
| C19 | N3 | sing | 1.47Å | 1.46Å | |
| N1 | N2 | sing | 1.40Å | 1.42Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| N2 | HA | sing | 0.97Å | 1.00Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 122.3° | 120.0° |
| C2 | C1 | S1 | 122.2° | 119.3° |
| C1 | C2 | C3 | 118.5° | 120.2° |
| C1 | C2 | H2 | 120.7° | 119.9° |
| C6 | C1 | S1 | 115.5° | 120.7° |
| C1 | C6 | C5 | 119.2° | 119.4° |
| C1 | C6 | N1 | 116.2° | 121.8° |
| C1 | S1 | C12 | 94.8° | 103.5° |
| C2 | C3 | C4 | 119.6° | 120.0° |
| C3 | C2 | H2 | 120.8° | 119.9° |
| C2 | C3 | H3 | 120.2° | 120.1° |
| C3 | C4 | C5 | 121.5° | 120.2° |
| C4 | C3 | H3 | 120.2° | 120.0° |
| C3 | C4 | H4 | 119.2° | 120.0° |
| C4 | C5 | C6 | 118.9° | 120.3° |
| C5 | C4 | H4 | 119.2° | 119.9° |
| C4 | C5 | H5 | 120.6° | 119.8° |
| C5 | C6 | N1 | 124.6° | 118.8° |
| C6 | C5 | H5 | 120.6° | 119.8° |
| C6 | N1 | C7 | 110.6° | 124.5° |
| C6 | N1 | N2 | 122.0° | 117.7° |
| C8 | C7 | C12 | 119.3° | 119.4° |
| C8 | C7 | N1 | 125.4° | 118.7° |
| C7 | C8 | C9 | 118.9° | 120.3° |
| C7 | C8 | H8 | 120.5° | 119.9° |
| C12 | C7 | N1 | 115.3° | 121.9° |
| C7 | C12 | C11 | 121.9° | 120.0° |
| C7 | C12 | S1 | 116.1° | 120.7° |
| C7 | N1 | N2 | 125.9° | 117.8° |
| C8 | C9 | C10 | 121.2° | 120.2° |
| C9 | C8 | H8 | 120.5° | 119.9° |
| C8 | C9 | H9 | 119.4° | 119.9° |
| C9 | C10 | C11 | 120.2° | 119.9° |
| C10 | C9 | H9 | 119.4° | 119.9° |
| C9 | C10 | H10 | 119.9° | 120.0° |
| C10 | C11 | C12 | 118.5° | 120.2° |
| C11 | C10 | H10 | 119.9° | 120.0° |
| C10 | C11 | H11 | 120.8° | 119.9° |
| C11 | C12 | S1 | 122.0° | 119.3° |
| C12 | C11 | H11 | 120.8° | 119.9° |
| C14 | C13 | N2 | 113.6° | 120.1° |
| C14 | C13 | O2 | 120.9° | 120.0° |
| C13 | C14 | N3 | 113.0° | 109.5° |
| C13 | C14 | H141 | 108.6° | 109.5° |
| C13 | C14 | H142 | 108.6° | 109.4° |
| N2 | C13 | O2 | 125.5° | 120.0° |
| C13 | N2 | N1 | 122.4° | 120.0° |
| C13 | N2 | HA | 118.8° | 120.0° |
| C14 | N3 | C15 | 108.8° | 111.0° |
| C14 | N3 | C19 | 112.4° | 111.0° |
| N3 | C14 | H141 | 108.6° | 109.5° |
| N3 | C14 | H142 | 108.6° | 109.5° |
| C16 | C15 | N3 | 112.5° | 109.5° |
| C15 | C16 | C17 | 107.9° | 109.3° |
| C16 | C15 | H151 | 108.7° | 109.5° |
| C16 | C15 | H152 | 108.7° | 109.5° |
| C15 | C16 | H161 | 109.8° | 109.5° |
| C15 | C16 | H162 | 109.9° | 109.4° |
| C15 | N3 | C19 | 107.5° | 111.2° |
| N3 | C15 | H151 | 108.7° | 109.4° |
| N3 | C15 | H152 | 108.7° | 109.4° |
| C16 | C17 | C18 | 107.1° | 109.2° |
| C17 | C16 | H161 | 109.9° | 109.5° |
| C17 | C16 | H162 | 109.9° | 109.5° |
| C16 | C17 | H171 | 110.0° | 109.5° |
| C16 | C17 | H172 | 110.1° | 109.5° |
| C17 | C18 | C19 | 111.8° | 109.3° |
| C18 | C17 | H171 | 110.1° | 109.5° |
| C18 | C17 | H172 | 110.0° | 109.5° |
| C17 | C18 | H181 | 108.9° | 109.4° |
| C17 | C18 | H182 | 108.9° | 109.5° |
| C18 | C19 | N3 | 108.2° | 109.5° |
| C19 | C18 | H181 | 108.9° | 109.5° |
| C19 | C18 | H182 | 108.9° | 109.5° |
| C18 | C19 | H191 | 109.8° | 109.4° |
| C18 | C19 | H192 | 109.8° | 109.4° |
| N3 | C19 | H191 | 109.8° | 109.5° |
| N3 | C19 | H192 | 109.8° | 109.5° |
| N1 | N2 | HA | 118.8° | 120.0° |
| H141 | C14 | H142 | 109.4° | 109.4° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H161 | C16 | H162 | 109.5° | 109.6° |
| H171 | C17 | H172 | 109.5° | 109.6° |
| H181 | C18 | H182 | 109.4° | 109.6° |
| H191 | C19 | H192 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | S1 | 178.9° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.5° | 0.0° |
| C2 | C1 | C6 | C5 | 0.3° | 0.1° |
| C2 | C1 | C6 | N1 | 178.5° | 179.6° |
| C2 | C1 | S1 | C12 | 131.8° | 162.4° |
| C1 | C2 | C3 | H3 | 179.6° | 180.0° |
| C6 | C1 | C2 | C3 | 0.2° | 0.1° |
| C1 | C6 | C5 | C4 | 0.6° | 0.2° |
| C1 | C6 | C5 | N1 | 178.0° | 179.8° |
| C1 | C6 | N1 | C7 | 59.3° | 24.8° |
| C6 | C1 | S1 | C12 | 47.1° | 17.4° |
| C1 | C6 | N1 | N2 | 134.2° | 155.2° |
| C6 | C1 | C2 | H2 | 179.8° | 179.9° |
| C1 | C6 | C5 | H5 | 179.5° | 180.0° |
| S1 | C1 | C2 | C3 | 179.1° | 179.7° |
| S1 | C1 | C6 | C5 | 178.6° | 179.6° |
| S1 | C1 | C6 | N1 | 0.4° | 0.6° |
| C1 | S1 | C12 | C7 | 47.4° | 17.3° |
| C1 | S1 | C12 | C11 | 131.5° | 162.5° |
| S1 | C1 | C2 | H2 | 0.9° | 0.3° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C2 | C3 | C4 | H4 | 179.8° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.3° | 0.1° |
| C4 | C3 | C2 | H2 | 179.6° | 180.0° |
| C3 | C4 | C5 | H5 | 179.7° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | N1 | 178.6° | 179.6° |
| C5 | C4 | C3 | H3 | 179.8° | 180.0° |
| C5 | C6 | N1 | C7 | 118.8° | 155.4° |
| C5 | C6 | N1 | N2 | 47.7° | 24.6° |
| C6 | C5 | C4 | H4 | 179.7° | 180.0° |
| C6 | N1 | C7 | C8 | 119.1° | 155.3° |
| C6 | N1 | C7 | C12 | 58.8° | 24.9° |
| C6 | N1 | C7 | N2 | 165.8° | 180.0° |
| C6 | N1 | N2 | C13 | 134.5° | 105.0° |
| N1 | C6 | C5 | H5 | 1.4° | 0.3° |
| C6 | N1 | N2 | HA | 45.5° | 75.1° |
| C8 | C7 | C12 | N1 | 178.0° | 179.8° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.9° | 0.0° |
| C8 | C7 | C12 | C11 | 0.2° | 0.3° |
| C8 | C7 | C12 | S1 | 178.7° | 179.5° |
| C8 | C7 | N1 | N2 | 46.7° | 24.6° |
| C7 | C8 | C9 | H9 | 179.2° | 180.0° |
| C12 | C7 | C8 | C9 | 0.8° | 0.2° |
| C7 | C12 | C11 | C10 | 0.2° | 0.2° |
| C7 | C12 | C11 | S1 | 178.9° | 179.8° |
| C12 | C7 | N1 | N2 | 135.4° | 155.2° |
| C12 | C7 | C8 | H8 | 179.2° | 179.7° |
| C7 | C12 | C11 | H11 | 179.7° | 179.8° |
| N1 | C7 | C8 | C9 | 178.6° | 179.6° |
| N1 | C7 | C12 | C11 | 178.2° | 179.5° |
| N1 | C7 | C12 | S1 | 0.7° | 0.7° |
| C7 | N1 | N2 | C13 | 29.8° | 75.0° |
| N1 | C7 | C8 | H8 | 1.4° | 0.5° |
| C7 | N1 | N2 | HA | 150.2° | 105.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.4° | 0.1° |
| C8 | C9 | C10 | H10 | 179.6° | 179.9° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.2° | 0.0° |
| C10 | C9 | C8 | H8 | 179.1° | 179.9° |
| C9 | C10 | C11 | H11 | 179.8° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | S1 | 179.2° | 179.6° |
| C11 | C10 | C9 | H9 | 179.6° | 179.9° |
| C12 | C11 | C10 | H10 | 179.8° | 180.0° |
| S1 | C12 | C11 | H11 | 0.8° | 0.5° |
| C14 | C13 | N2 | O2 | 178.8° | 180.0° |
| C13 | C14 | N3 | H141 | 120.5° | 120.1° |
| C13 | C14 | N3 | H142 | 120.5° | 120.0° |
| C13 | C14 | N3 | C15 | 78.6° | 170.0° |
| C13 | C14 | N3 | C19 | 162.5° | 65.8° |
| C14 | C13 | N2 | N1 | 140.7° | 180.0° |
| C13 | C14 | H141 | H142 | 118.4° | 119.9° |
| C14 | C13 | N2 | HA | 39.3° | 0.0° |
| N2 | C13 | C14 | N3 | 127.0° | 180.0° |
| C13 | N2 | N1 | HA | 180.0° | 179.9° |
| N2 | C13 | C14 | H141 | 112.4° | 60.0° |
| N2 | C13 | C14 | H142 | 6.5° | 60.0° |
| O2 | C13 | C14 | N3 | 54.1° | 0.0° |
| O2 | C13 | N2 | N1 | 40.5° | 0.0° |
| O2 | C13 | C14 | H141 | 66.4° | 120.0° |
| O2 | C13 | C14 | H142 | 174.6° | 120.0° |
| O2 | C13 | N2 | HA | 139.5° | 180.0° |
| C14 | N3 | C15 | C16 | 170.4° | 174.2° |
| C14 | N3 | C15 | C19 | 122.0° | 124.1° |
| C14 | N3 | C19 | C18 | 171.3° | 174.1° |
| N3 | C14 | H141 | H142 | 118.4° | 120.0° |
| C14 | N3 | C15 | H151 | 50.0° | 65.8° |
| C14 | N3 | C15 | H152 | 69.1° | 54.1° |
| C14 | N3 | C19 | H191 | 51.5° | 54.1° |
| C14 | N3 | C19 | H192 | 68.8° | 65.8° |
| C16 | C15 | N3 | H151 | 120.4° | 120.0° |
| C16 | C15 | N3 | H152 | 120.5° | 120.0° |
| C15 | C16 | C17 | H161 | 119.7° | 120.0° |
| C15 | C16 | C17 | H162 | 119.8° | 119.9° |
| C15 | C16 | C17 | C18 | 66.1° | 57.7° |
| C16 | C15 | N3 | C19 | 48.4° | 61.7° |
| C16 | C15 | H151 | H152 | 118.6° | 120.0° |
| C15 | C16 | H161 | H162 | 120.7° | 120.1° |
| C15 | C16 | C17 | H171 | 53.6° | 177.6° |
| C15 | C16 | C17 | H172 | 174.3° | 62.2° |
| N3 | C15 | C16 | C17 | 18.9° | 59.2° |
| C15 | N3 | C19 | C18 | 68.9° | 61.7° |
| C15 | N3 | C14 | H141 | 42.0° | 49.9° |
| C15 | N3 | C14 | H142 | 160.9° | 70.0° |
| N3 | C15 | H151 | H152 | 118.6° | 119.9° |
| N3 | C15 | C16 | H161 | 138.7° | 60.8° |
| N3 | C15 | C16 | H162 | 100.9° | 179.1° |
| C15 | N3 | C19 | H191 | 171.3° | 178.2° |
| C15 | N3 | C19 | H192 | 50.9° | 58.3° |
| C16 | C17 | C18 | H171 | 119.6° | 119.9° |
| C16 | C17 | C18 | H172 | 119.6° | 119.9° |
| C16 | C17 | C18 | C19 | 46.0° | 57.7° |
| C17 | C16 | C15 | H151 | 139.3° | 60.8° |
| C17 | C16 | C15 | H152 | 101.6° | 179.2° |
| C17 | C16 | H161 | H162 | 120.8° | 120.1° |
| C16 | C17 | H171 | H172 | 121.1° | 120.2° |
| C16 | C17 | C18 | H181 | 166.4° | 62.3° |
| C16 | C17 | C18 | H182 | 74.3° | 177.6° |
| C17 | C18 | C19 | H181 | 120.4° | 119.9° |
| C17 | C18 | C19 | H182 | 120.4° | 119.9° |
| C17 | C18 | C19 | N3 | 20.5° | 59.2° |
| C18 | C17 | C16 | H161 | 174.2° | 62.3° |
| C18 | C17 | C16 | H162 | 53.7° | 177.6° |
| C18 | C17 | H171 | H172 | 121.1° | 120.2° |
| C17 | C18 | H181 | H182 | 119.0° | 120.1° |
| C17 | C18 | C19 | H191 | 140.3° | 179.2° |
| C17 | C18 | C19 | H192 | 99.3° | 60.8° |
| C18 | C19 | N3 | H191 | 119.8° | 120.0° |
| C18 | C19 | N3 | H192 | 119.8° | 120.0° |
| C19 | C18 | C17 | H171 | 73.6° | 177.6° |
| C19 | C18 | C17 | H172 | 165.6° | 62.3° |
| C19 | C18 | H181 | H182 | 118.9° | 120.2° |
| C18 | C19 | H191 | H192 | 120.6° | 119.9° |
| C19 | N3 | C14 | H141 | 77.0° | 174.2° |
| C19 | N3 | C14 | H142 | 41.9° | 54.2° |
| C19 | N3 | C15 | H151 | 72.0° | 58.3° |
| C19 | N3 | C15 | H152 | 168.9° | 178.2° |
| N3 | C19 | C18 | H181 | 99.9° | 60.7° |
| N3 | C19 | C18 | H182 | 140.8° | 179.1° |
| N3 | C19 | H191 | H192 | 120.5° | 120.0° |
| H2 | C2 | C3 | H3 | 0.4° | 0.1° |
| H3 | C3 | C4 | H4 | 0.2° | 0.1° |
| H4 | C4 | C5 | H5 | 0.3° | 0.1° |
| H8 | C8 | C9 | H9 | 0.8° | 0.0° |
| H9 | C9 | C10 | H10 | 0.4° | 0.1° |
| H10 | C10 | C11 | H11 | 0.2° | 0.0° |
| H151 | C15 | C16 | H161 | 100.9° | 179.2° |
| H151 | C15 | C16 | H162 | 19.5° | 59.1° |
| H152 | C15 | C16 | H161 | 18.2° | 59.2° |
| H152 | C15 | C16 | H162 | 138.6° | 60.9° |
| H161 | C16 | C17 | H171 | 66.1° | 57.6° |
| H161 | C16 | C17 | H172 | 54.6° | 177.8° |
| H162 | C16 | C17 | H171 | 173.4° | 62.6° |
| H162 | C16 | C17 | H172 | 65.9° | 57.6° |
| H171 | C17 | C18 | H181 | 46.8° | 57.6° |
| H171 | C17 | C18 | H182 | 166.0° | 62.5° |
| H172 | C17 | C18 | H181 | 74.0° | 177.8° |
| H172 | C17 | C18 | H182 | 45.3° | 57.7° |
| H181 | C18 | C19 | H191 | 19.9° | 59.4° |
| H181 | C18 | C19 | H192 | 140.3° | 179.3° |
| H182 | C18 | C19 | H191 | 99.4° | 60.8° |
| H182 | C18 | C19 | H192 | 21.0° | 59.1° |
