TII
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C9 | sing | 1.53Å | 1.52Å | |
| O8 | C9 | sing | 1.43Å | 1.44Å | |
| O8 | C7 | sing | 1.36Å | 1.38Å | |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | N5 | sing | 1.32Å | 1.34Å | Aromatic |
| C9 | C11 | sing | 1.53Å | 1.52Å | |
| C7 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| N5 | C4 | doub | 1.32Å | 1.34Å | Aromatic |
| C12 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | N2 | sing | 1.40Å | 1.40Å | |
| N2 | C1 | sing | 1.48Å | 1.45Å | |
| N2 | C13 | sing | 1.49Å | 1.47Å | |
| C1 | C15 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | sing | 1.55Å | 1.52Å | |
| C14 | C15 | sing | 1.54Å | 1.51Å | |
| C15 | C20 | sing | 1.54Å | 1.52Å | |
| C15 | N16 | sing | 1.47Å | 1.47Å | |
| C20 | C19 | sing | 1.55Å | 1.54Å | |
| N16 | C18 | sing | 1.48Å | 1.44Å | |
| N16 | C17 | sing | 1.47Å | 1.46Å | |
| C19 | C18 | sing | 1.55Å | 1.53Å | |
| C17 | H173 | 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 | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C12 | H120 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C9 | O8 | 109.0° | 109.5° |
| C10 | C9 | C11 | 109.8° | 109.5° |
| C10 | C9 | H9 | 109.1° | 109.5° |
| C9 | C10 | H102 | 109.5° | 109.5° |
| C9 | C10 | H103 | 109.4° | 109.5° |
| C9 | C10 | H101 | 109.5° | 109.5° |
| C9 | O8 | C7 | 126.4° | 117.0° |
| O8 | C9 | C11 | 109.7° | 109.4° |
| O8 | C9 | H9 | 110.2° | 109.4° |
| O8 | C7 | C6 | 120.1° | 120.4° |
| O8 | C7 | C12 | 121.5° | 120.4° |
| C7 | C6 | N5 | 119.7° | 120.9° |
| C6 | C7 | C12 | 118.5° | 119.1° |
| C7 | C6 | H6 | 120.1° | 119.5° |
| C6 | N5 | C4 | 122.3° | 121.8° |
| N5 | C6 | H6 | 120.1° | 119.6° |
| C11 | C9 | H9 | 109.0° | 109.5° |
| C9 | C11 | H113 | 109.5° | 109.5° |
| C9 | C11 | H111 | 109.5° | 109.4° |
| C9 | C11 | H112 | 109.5° | 109.5° |
| C7 | C12 | C3 | 120.6° | 118.3° |
| C7 | C12 | H120 | 119.7° | 120.9° |
| N5 | C4 | C3 | 120.3° | 120.8° |
| N5 | C4 | H4 | 119.9° | 119.6° |
| C12 | C3 | C4 | 118.6° | 119.0° |
| C12 | C3 | N2 | 119.1° | 120.5° |
| C3 | C12 | H120 | 119.7° | 120.8° |
| C4 | C3 | N2 | 122.3° | 120.5° |
| C3 | C4 | H4 | 119.8° | 119.6° |
| C3 | N2 | C1 | 124.8° | 111.0° |
| C3 | N2 | C13 | 121.3° | 111.0° |
| C1 | N2 | C13 | 113.9° | 105.9° |
| N2 | C1 | C15 | 100.3° | 106.8° |
| N2 | C1 | H11 | 111.7° | 109.9° |
| N2 | C1 | H12 | 111.7° | 110.0° |
| N2 | C13 | C14 | 103.2° | 103.3° |
| N2 | C13 | H131 | 111.0° | 110.7° |
| N2 | C13 | H132 | 111.0° | 110.8° |
| C1 | C15 | C14 | 105.3° | 105.9° |
| C1 | C15 | C20 | 112.5° | 110.6° |
| C1 | C15 | N16 | 115.2° | 111.2° |
| C15 | C1 | H11 | 111.7° | 110.0° |
| C15 | C1 | H12 | 111.7° | 110.0° |
| C13 | C14 | C15 | 102.4° | 102.7° |
| C13 | C14 | H141 | 111.2° | 110.7° |
| C13 | C14 | H142 | 111.2° | 111.0° |
| C14 | C13 | H131 | 111.0° | 110.6° |
| C14 | C13 | H132 | 111.0° | 110.6° |
| C14 | C15 | C20 | 111.7° | 110.3° |
| C14 | C15 | N16 | 111.8° | 110.8° |
| C15 | C14 | H141 | 111.2° | 110.7° |
| C15 | C14 | H142 | 111.2° | 110.7° |
| C20 | C15 | N16 | 100.5° | 108.1° |
| C15 | C20 | C19 | 105.3° | 102.8° |
| C15 | C20 | H201 | 110.5° | 110.8° |
| C15 | C20 | H202 | 110.5° | 110.9° |
| C15 | N16 | C18 | 111.0° | 108.2° |
| C15 | N16 | C17 | 127.8° | 111.0° |
| C20 | C19 | C18 | 106.8° | 101.7° |
| C20 | C19 | H191 | 110.1° | 111.0° |
| C20 | C19 | H192 | 110.1° | 111.0° |
| C19 | C20 | H201 | 110.5° | 110.8° |
| C19 | C20 | H202 | 110.5° | 110.7° |
| C18 | N16 | C17 | 120.5° | 111.0° |
| N16 | C18 | C19 | 97.8° | 104.8° |
| N16 | C18 | H181 | 112.3° | 110.3° |
| N16 | C18 | H182 | 112.3° | 110.4° |
| N16 | C17 | H173 | 109.5° | 109.5° |
| N16 | C17 | H171 | 109.5° | 109.5° |
| N16 | C17 | H172 | 109.5° | 109.5° |
| C19 | C18 | H181 | 112.3° | 110.3° |
| C19 | C18 | H182 | 112.3° | 110.5° |
| C18 | C19 | H191 | 110.2° | 111.0° |
| C18 | C19 | H192 | 110.1° | 110.9° |
| H173 | C17 | H171 | 109.5° | 109.5° |
| H173 | C17 | H172 | 109.5° | 109.5° |
| H171 | C17 | H172 | 109.5° | 109.5° |
| H181 | C18 | H182 | 109.5° | 110.3° |
| H191 | C19 | H192 | 109.5° | 110.9° |
| H201 | C20 | H202 | 109.5° | 110.6° |
| H11 | C1 | H12 | 109.5° | 110.0° |
| H141 | C14 | H142 | 109.4° | 110.7° |
| H131 | C13 | H132 | 109.4° | 110.6° |
| H113 | C11 | H111 | 109.5° | 109.5° |
| H113 | C11 | H112 | 109.5° | 109.6° |
| H111 | C11 | H112 | 109.5° | 109.4° |
| H102 | C10 | H103 | 109.5° | 109.5° |
| H102 | C10 | H101 | 109.5° | 109.5° |
| H103 | C10 | H101 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C9 | O8 | C11 | 120.2° | 120.0° |
| C10 | C9 | O8 | H9 | 119.7° | 120.0° |
| C10 | C9 | O8 | C7 | 105.5° | 85.4° |
| C10 | C9 | C11 | H9 | 119.5° | 120.1° |
| C10 | C9 | C11 | H113 | 180.0° | 59.9° |
| C10 | C9 | C11 | H111 | 60.0° | 60.1° |
| C10 | C9 | C11 | H112 | 60.0° | 180.0° |
| C9 | C10 | H102 | H103 | 120.0° | 120.0° |
| C9 | C10 | H102 | H101 | 120.0° | 120.0° |
| C9 | C10 | H103 | H101 | 120.0° | 120.0° |
| C9 | O8 | C7 | C6 | 178.5° | 174.9° |
| O8 | C9 | C11 | H9 | 120.8° | 119.9° |
| C9 | O8 | C7 | C12 | 2.6° | 5.0° |
| O8 | C9 | C11 | H113 | 60.3° | 60.1° |
| O8 | C9 | C11 | H111 | 179.7° | 180.0° |
| O8 | C9 | C11 | H112 | 59.7° | 60.1° |
| O8 | C9 | C10 | H102 | 180.0° | 60.0° |
| O8 | C9 | C10 | H103 | 60.0° | 60.0° |
| O8 | C9 | C10 | H101 | 60.0° | 180.0° |
| O8 | C7 | C6 | C12 | 178.9° | 179.9° |
| O8 | C7 | C6 | N5 | 179.9° | 179.9° |
| C7 | O8 | C9 | C11 | 134.3° | 154.6° |
| O8 | C7 | C12 | C3 | 179.5° | 180.0° |
| O8 | C7 | C12 | H120 | 0.5° | 0.1° |
| C7 | O8 | C9 | H9 | 14.2° | 34.6° |
| O8 | C7 | C6 | H6 | 0.1° | 0.0° |
| C7 | C6 | N5 | H6 | 180.0° | 180.0° |
| C7 | C6 | N5 | C4 | 1.1° | 0.3° |
| C6 | C7 | C12 | C3 | 0.6° | 0.0° |
| C6 | C7 | C12 | H120 | 179.4° | 180.0° |
| N5 | C6 | C7 | C12 | 1.0° | 0.0° |
| C6 | N5 | C4 | C3 | 0.7° | 0.5° |
| C6 | N5 | C4 | H4 | 179.3° | 180.0° |
| C9 | C11 | H113 | H111 | 120.0° | 120.0° |
| C9 | C11 | H113 | H112 | 120.0° | 120.1° |
| C9 | C11 | H111 | H112 | 120.0° | 119.9° |
| C11 | C9 | C10 | H102 | 59.8° | 60.0° |
| C11 | C9 | C10 | H103 | 179.8° | 180.0° |
| C11 | C9 | C10 | H101 | 60.2° | 60.0° |
| C7 | C12 | C3 | H120 | 180.0° | 180.0° |
| C7 | C12 | C3 | C4 | 0.2° | 0.3° |
| C7 | C12 | C3 | N2 | 179.6° | 180.0° |
| C12 | C7 | C6 | H6 | 179.0° | 180.0° |
| N5 | C4 | C3 | C12 | 0.3° | 0.5° |
| N5 | C4 | C3 | H4 | 180.0° | 179.4° |
| N5 | C4 | C3 | N2 | 179.7° | 179.7° |
| C4 | N5 | C6 | H6 | 178.9° | 179.7° |
| C12 | C3 | C4 | N2 | 179.4° | 179.8° |
| C12 | C3 | N2 | C1 | 175.8° | 35.8° |
| C12 | C3 | N2 | C13 | 4.8° | 153.3° |
| C12 | C3 | C4 | H4 | 179.7° | 180.0° |
| C4 | C3 | N2 | C1 | 3.6° | 144.4° |
| C4 | C3 | N2 | C13 | 175.8° | 26.9° |
| C4 | C3 | C12 | H120 | 179.8° | 179.7° |
| C3 | N2 | C1 | C13 | 179.4° | 120.6° |
| C3 | N2 | C1 | C15 | 163.6° | 145.7° |
| C3 | N2 | C13 | C14 | 172.9° | 159.3° |
| C3 | N2 | C1 | H11 | 45.1° | 26.4° |
| C3 | N2 | C1 | H12 | 77.9° | 94.9° |
| C3 | N2 | C13 | H131 | 53.9° | 82.2° |
| C3 | N2 | C13 | H132 | 68.0° | 40.9° |
| N2 | C3 | C12 | H120 | 0.3° | 0.0° |
| N2 | C3 | C4 | H4 | 0.3° | 0.3° |
| N2 | C1 | C15 | H11 | 118.5° | 119.3° |
| N2 | C1 | C15 | H12 | 118.5° | 119.4° |
| C1 | N2 | C13 | C14 | 7.6° | 38.8° |
| N2 | C1 | C15 | C14 | 33.6° | 1.4° |
| N2 | C1 | C15 | C20 | 155.5° | 120.8° |
| N2 | C1 | C15 | N16 | 90.1° | 119.1° |
| N2 | C1 | H11 | H12 | 124.3° | 121.3° |
| C1 | N2 | C13 | H131 | 126.6° | 157.2° |
| C1 | N2 | C13 | H132 | 111.4° | 79.7° |
| C13 | N2 | C1 | C15 | 15.8° | 25.1° |
| N2 | C13 | C14 | H131 | 119.0° | 118.5° |
| N2 | C13 | C14 | H132 | 119.0° | 118.6° |
| N2 | C13 | C14 | C15 | 28.2° | 36.8° |
| C13 | N2 | C1 | H11 | 134.3° | 94.2° |
| C13 | N2 | C1 | H12 | 102.6° | 144.5° |
| N2 | C13 | C14 | H141 | 90.7° | 81.5° |
| N2 | C13 | C14 | H142 | 147.1° | 155.2° |
| N2 | C13 | H131 | H132 | 122.9° | 123.2° |
| C1 | C15 | C14 | C13 | 39.1° | 21.5° |
| C1 | C15 | C14 | C20 | 122.4° | 119.7° |
| C1 | C15 | C14 | N16 | 125.8° | 120.7° |
| C1 | C15 | C20 | N16 | 123.1° | 121.9° |
| C1 | C15 | C20 | C19 | 106.7° | 100.1° |
| C1 | C15 | N16 | C18 | 81.2° | 122.7° |
| C1 | C15 | N16 | C17 | 108.5° | 115.2° |
| C1 | C15 | C20 | H201 | 12.6° | 141.6° |
| C1 | C15 | C20 | H202 | 133.9° | 18.3° |
| C15 | C1 | H11 | H12 | 124.3° | 121.3° |
| C1 | C15 | C14 | H141 | 79.8° | 96.7° |
| C1 | C15 | C14 | H142 | 158.0° | 140.1° |
| C13 | C14 | C15 | H141 | 118.9° | 118.3° |
| C13 | C14 | C15 | H142 | 118.9° | 118.5° |
| C13 | C14 | C15 | C20 | 161.5° | 98.2° |
| C13 | C14 | C15 | N16 | 86.7° | 142.2° |
| C13 | C14 | H141 | H142 | 123.3° | 123.5° |
| C14 | C13 | H131 | H132 | 122.9° | 122.9° |
| C14 | C15 | C20 | N16 | 118.7° | 121.3° |
| C14 | C15 | C20 | C19 | 135.1° | 143.2° |
| C14 | C15 | N16 | C18 | 158.6° | 119.8° |
| C14 | C15 | N16 | C17 | 11.6° | 2.3° |
| C14 | C15 | C20 | H201 | 105.6° | 24.8° |
| C14 | C15 | C20 | H202 | 15.7° | 98.5° |
| C14 | C15 | C1 | H11 | 152.1° | 117.9° |
| C14 | C15 | C1 | H12 | 84.9° | 120.7° |
| C15 | C14 | H141 | H142 | 123.3° | 123.2° |
| C15 | C14 | C13 | H131 | 147.2° | 155.3° |
| C15 | C14 | C13 | H132 | 90.8° | 81.8° |
| C15 | C20 | C19 | H201 | 119.3° | 118.4° |
| C15 | C20 | C19 | H202 | 119.3° | 118.5° |
| C20 | C15 | N16 | C18 | 40.0° | 1.1° |
| C20 | C15 | N16 | C17 | 130.3° | 123.2° |
| C15 | C20 | C19 | C18 | 8.8° | 35.1° |
| C15 | C20 | C19 | H191 | 128.4° | 153.2° |
| C15 | C20 | C19 | H192 | 110.7° | 83.0° |
| C15 | C20 | H201 | H202 | 121.9° | 123.4° |
| C20 | C15 | C1 | H11 | 86.0° | 1.5° |
| C20 | C15 | C1 | H12 | 37.0° | 119.8° |
| C20 | C15 | C14 | H141 | 42.6° | 143.6° |
| C20 | C15 | C14 | H142 | 79.6° | 20.3° |
| N16 | C15 | C20 | C19 | 16.4° | 21.9° |
| C15 | N16 | C18 | C17 | 171.1° | 122.1° |
| C15 | N16 | C18 | C19 | 44.6° | 23.9° |
| C15 | N16 | C17 | H173 | 180.0° | 54.6° |
| C15 | N16 | C17 | H171 | 60.0° | 65.4° |
| C15 | N16 | C17 | H172 | 60.0° | 174.5° |
| C15 | N16 | C18 | H181 | 162.7° | 94.9° |
| C15 | N16 | C18 | H182 | 73.4° | 142.9° |
| N16 | C15 | C20 | H201 | 135.7° | 96.5° |
| N16 | C15 | C20 | H202 | 103.0° | 140.2° |
| N16 | C15 | C1 | H11 | 28.4° | 121.6° |
| N16 | C15 | C1 | H12 | 151.4° | 0.3° |
| N16 | C15 | C14 | H141 | 154.4° | 24.0° |
| N16 | C15 | C14 | H142 | 32.2° | 99.3° |
| C20 | C19 | C18 | N16 | 30.6° | 36.6° |
| C20 | C19 | C18 | H191 | 119.6° | 118.1° |
| C20 | C19 | C18 | H192 | 119.6° | 118.1° |
| C20 | C19 | C18 | H181 | 148.6° | 82.1° |
| C20 | C19 | C18 | H182 | 87.5° | 155.6° |
| C20 | C19 | H191 | H192 | 121.2° | 123.8° |
| C19 | C20 | H201 | H202 | 122.0° | 123.2° |
| N16 | C18 | C19 | H181 | 118.1° | 118.8° |
| N16 | C18 | C19 | H182 | 118.0° | 118.9° |
| C18 | N16 | C17 | H173 | 10.6° | 65.9° |
| C18 | N16 | C17 | H171 | 109.4° | 174.2° |
| C18 | N16 | C17 | H172 | 130.6° | 54.1° |
| N16 | C18 | H181 | H182 | 125.5° | 122.3° |
| N16 | C18 | C19 | H191 | 150.1° | 154.8° |
| N16 | C18 | C19 | H192 | 89.0° | 81.5° |
| C17 | N16 | C18 | C19 | 126.4° | 146.0° |
| N16 | C17 | H173 | H171 | 120.0° | 120.0° |
| N16 | C17 | H173 | H172 | 120.0° | 120.0° |
| N16 | C17 | H171 | H172 | 120.0° | 120.0° |
| C17 | N16 | C18 | H181 | 8.4° | 27.2° |
| C17 | N16 | C18 | H182 | 115.5° | 95.0° |
| C19 | C18 | H181 | H182 | 125.4° | 122.3° |
| C18 | C19 | H191 | H192 | 121.3° | 123.8° |
| C18 | C19 | C20 | H201 | 110.5° | 83.3° |
| C18 | C19 | C20 | H202 | 128.2° | 153.5° |
| H173 | C17 | H171 | H172 | 120.0° | 120.0° |
| H181 | C18 | C19 | H191 | 91.8° | 36.0° |
| H181 | C18 | C19 | H192 | 29.0° | 159.7° |
| H182 | C18 | C19 | H191 | 32.1° | 86.3° |
| H182 | C18 | C19 | H192 | 152.9° | 37.5° |
| H191 | C19 | C20 | H201 | 9.1° | 34.8° |
| H191 | C19 | C20 | H202 | 112.2° | 88.3° |
| H192 | C19 | C20 | H201 | 129.9° | 158.6° |
| H192 | C19 | C20 | H202 | 8.6° | 35.5° |
| H141 | C14 | C13 | H131 | 28.3° | 37.0° |
| H141 | C14 | C13 | H132 | 150.3° | 159.9° |
| H142 | C14 | C13 | H131 | 93.9° | 86.3° |
| H142 | C14 | C13 | H132 | 28.1° | 36.6° |
| H9 | C9 | C11 | H113 | 60.5° | NaN° |
| H9 | C9 | C11 | H111 | 59.5° | 60.0° |
| H9 | C9 | C11 | H112 | 179.5° | 59.9° |
| H9 | C9 | C10 | H102 | 59.6° | 180.0° |
| H9 | C9 | C10 | H103 | 60.4° | 60.0° |
| H9 | C9 | C10 | H101 | 179.6° | 60.0° |
| H113 | C11 | H111 | H112 | 120.0° | 120.1° |
| H102 | C10 | H103 | H101 | 120.0° | 120.0° |
