AAI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O12 | C10 | doub | 1.22Å | 1.23Å | |
| C10 | N11 | sing | 1.35Å | 1.34Å | |
| C10 | C6 | sing | 1.48Å | 1.49Å | |
| C7 | C6 | doub | 1.39Å | 1.43Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.42Å | Aromatic |
| C6 | C3 | sing | 1.40Å | 1.42Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.42Å | Aromatic |
| C3 | N2 | sing | 1.37Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.45Å | Aromatic |
| N2 | C1 | sing | 1.36Å | 1.34Å | Aromatic |
| C9 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | N5 | sing | 1.36Å | 1.38Å | Aromatic |
| C1 | N5 | doub | 1.30Å | 1.35Å | Aromatic |
| C1 | C13 | sing | 1.51Å | 1.52Å | |
| C13 | C18 | sing | 1.53Å | 1.55Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C18 | C17 | sing | 1.53Å | 1.55Å | |
| C14 | C15 | sing | 1.53Å | 1.55Å | |
| C17 | N16 | sing | 1.47Å | 1.50Å | |
| C15 | N16 | sing | 1.47Å | 1.49Å | |
| N16 | C19 | sing | 1.47Å | 1.49Å | |
| C20 | C19 | sing | 1.53Å | 1.55Å | |
| C20 | C21 | sing | 1.53Å | 1.53Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N11 | H111 | sing | 0.97Å | 1.00Å | |
| N11 | H112 | sing | 0.97Å | 1.00Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | 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 | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H213 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O12 | C10 | N11 | 119.5° | 120.0° |
| O12 | C10 | C6 | 123.7° | 120.0° |
| N11 | C10 | C6 | 116.8° | 120.0° |
| C10 | N11 | H111 | 111.9° | 120.0° |
| C10 | N11 | H112 | 124.0° | 119.9° |
| C10 | C6 | C7 | 118.0° | 120.3° |
| C10 | C6 | C3 | 123.4° | 120.2° |
| C6 | C7 | C8 | 120.8° | 120.3° |
| C7 | C6 | C3 | 118.6° | 119.5° |
| C6 | C7 | H7 | 119.6° | 119.9° |
| C7 | C8 | C9 | 119.9° | 120.7° |
| C8 | C7 | H7 | 119.6° | 119.9° |
| C7 | C8 | H8 | 120.0° | 119.6° |
| C6 | C3 | N2 | 133.6° | 134.1° |
| C6 | C3 | C4 | 120.3° | 119.8° |
| C8 | C9 | C4 | 120.2° | 120.1° |
| C9 | C8 | H8 | 120.1° | 119.7° |
| C8 | C9 | H9 | 119.9° | 119.9° |
| N2 | C3 | C4 | 106.1° | 106.1° |
| C3 | N2 | C1 | 107.2° | 107.4° |
| C3 | N2 | H2 | 126.4° | 126.3° |
| C3 | C4 | C9 | 120.2° | 119.6° |
| C3 | C4 | N5 | 107.1° | 106.9° |
| N2 | C1 | N5 | 113.1° | 110.0° |
| N2 | C1 | C13 | 123.0° | 125.0° |
| C1 | N2 | H2 | 126.4° | 126.3° |
| C9 | C4 | N5 | 132.7° | 133.5° |
| C4 | C9 | H9 | 119.9° | 120.0° |
| C4 | N5 | C1 | 106.6° | 109.6° |
| N5 | C1 | C13 | 123.9° | 125.0° |
| C1 | C13 | C18 | 110.3° | 109.5° |
| C1 | C13 | C14 | 110.3° | 109.5° |
| C1 | C13 | H13 | 108.6° | 109.5° |
| C18 | C13 | C14 | 110.1° | 109.2° |
| C13 | C18 | C17 | 111.7° | 109.2° |
| C18 | C13 | H13 | 108.7° | 109.5° |
| C13 | C18 | H181 | 108.7° | 109.5° |
| C13 | C18 | H182 | 108.2° | 109.5° |
| C13 | C14 | C15 | 110.8° | 109.3° |
| C14 | C13 | H13 | 108.8° | 109.6° |
| C13 | C14 | H141 | 109.0° | 109.5° |
| C13 | C14 | H142 | 108.7° | 109.5° |
| C18 | C17 | N16 | 113.3° | 109.6° |
| C18 | C17 | H171 | 108.2° | 109.5° |
| C18 | C17 | H172 | 107.3° | 109.4° |
| C17 | C18 | H181 | 108.7° | 109.5° |
| C17 | C18 | H182 | 108.2° | 109.5° |
| C14 | C15 | N16 | 112.4° | 109.5° |
| C15 | C14 | H141 | 109.0° | 109.6° |
| C15 | C14 | H142 | 108.7° | 109.5° |
| C14 | C15 | H151 | 108.5° | 109.5° |
| C14 | C15 | H152 | 107.9° | 109.4° |
| C17 | N16 | C15 | 111.3° | 111.2° |
| C17 | N16 | C19 | 111.6° | 111.0° |
| N16 | C17 | H171 | 108.2° | 109.5° |
| N16 | C17 | H172 | 107.3° | 109.5° |
| C15 | N16 | C19 | 111.1° | 111.0° |
| N16 | C15 | H151 | 108.5° | 109.5° |
| N16 | C15 | H152 | 107.9° | 109.5° |
| N16 | C19 | C20 | 116.2° | 109.5° |
| N16 | C19 | H191 | 107.3° | 109.5° |
| N16 | C19 | H192 | 105.7° | 109.4° |
| C19 | C20 | C21 | 112.5° | 109.5° |
| C20 | C19 | H191 | 107.3° | 109.5° |
| C20 | C19 | H192 | 105.7° | 109.5° |
| C19 | C20 | H201 | 108.5° | 109.5° |
| C19 | C20 | H202 | 107.8° | 109.5° |
| C21 | C20 | H201 | 108.5° | 109.5° |
| C21 | C20 | H202 | 107.8° | 109.5° |
| C20 | C21 | H211 | 109.5° | 109.5° |
| C20 | C21 | H212 | 109.5° | 109.5° |
| C20 | C21 | H213 | 109.5° | 109.5° |
| H111 | N11 | H112 | 124.0° | 120.1° |
| H141 | C14 | H142 | 110.5° | 109.6° |
| H151 | C15 | H152 | 111.7° | 109.4° |
| H171 | C17 | H172 | 112.6° | 109.4° |
| H181 | C18 | H182 | 111.3° | 109.5° |
| H191 | C19 | H192 | 114.9° | 109.5° |
| H201 | C20 | H202 | 111.9° | 109.5° |
| H211 | C21 | H212 | 109.4° | 109.5° |
| H211 | C21 | H213 | 109.4° | 109.5° |
| H212 | C21 | H213 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O12 | C10 | N11 | C6 | 179.7° | 179.9° |
| O12 | C10 | C6 | C7 | 2.4° | 180.0° |
| O12 | C10 | C6 | C3 | 177.7° | 0.1° |
| O12 | C10 | N11 | H111 | 180.0° | 180.0° |
| O12 | C10 | N11 | H112 | 0.0° | 0.0° |
| N11 | C10 | C6 | C7 | 178.0° | 0.1° |
| N11 | C10 | C6 | C3 | 2.0° | 180.0° |
| C10 | N11 | H111 | H112 | 180.0° | 180.0° |
| C10 | C6 | C7 | C3 | 180.0° | 179.9° |
| C10 | C6 | C7 | C8 | 179.9° | 180.0° |
| C10 | C6 | C3 | N2 | 0.1° | 0.1° |
| C10 | C6 | C3 | C4 | 179.9° | 180.0° |
| C10 | C6 | C7 | H7 | 0.1° | 0.1° |
| C6 | C10 | N11 | H111 | 0.3° | 0.0° |
| C6 | C10 | N11 | H112 | 179.7° | 179.9° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.0° | 0.0° |
| C7 | C6 | C3 | N2 | 180.0° | 180.0° |
| C7 | C6 | C3 | C4 | 0.2° | 0.0° |
| C6 | C7 | C8 | H8 | 180.0° | 180.0° |
| C8 | C7 | C6 | C3 | 0.1° | 0.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C4 | 0.0° | 0.0° |
| C7 | C8 | C9 | H9 | 180.0° | 180.0° |
| C6 | C3 | N2 | C4 | 179.8° | 180.0° |
| C6 | C3 | N2 | C1 | 179.9° | 180.0° |
| C6 | C3 | C4 | C9 | 0.1° | 0.0° |
| C6 | C3 | C4 | N5 | 179.9° | 180.0° |
| C6 | C3 | N2 | H2 | 0.1° | 0.0° |
| C3 | C6 | C7 | H7 | 179.9° | 180.0° |
| C8 | C9 | C4 | C3 | 0.0° | 0.0° |
| C8 | C9 | C4 | H9 | 180.0° | 180.0° |
| C8 | C9 | C4 | N5 | 180.0° | 180.0° |
| C9 | C8 | C7 | H7 | 180.0° | 180.0° |
| C3 | N2 | C1 | H2 | 180.0° | 179.9° |
| N2 | C3 | C4 | C9 | 180.0° | 180.0° |
| N2 | C3 | C4 | N5 | 0.1° | 0.0° |
| C3 | N2 | C1 | N5 | 0.1° | 0.1° |
| C3 | N2 | C1 | C13 | 179.9° | 179.7° |
| C4 | C3 | N2 | C1 | 0.1° | 0.0° |
| C3 | C4 | C9 | N5 | 179.9° | 180.0° |
| C3 | C4 | N5 | C1 | 0.0° | 0.0° |
| C4 | C3 | N2 | H2 | 179.9° | 180.0° |
| C3 | C4 | C9 | H9 | 180.0° | 180.0° |
| N2 | C1 | N5 | C4 | 0.1° | 0.1° |
| N2 | C1 | N5 | C13 | 180.0° | 179.8° |
| N2 | C1 | C13 | C18 | 166.9° | 85.2° |
| N2 | C1 | C13 | C14 | 71.3° | 34.4° |
| N2 | C1 | C13 | H13 | 47.8° | 154.6° |
| C9 | C4 | N5 | C1 | 179.9° | 179.9° |
| C4 | C9 | C8 | H8 | 180.0° | 180.0° |
| C4 | N5 | C1 | C13 | 179.9° | 179.7° |
| N5 | C4 | C9 | H9 | 0.0° | 0.0° |
| N5 | C1 | C13 | C18 | 13.1° | 95.0° |
| N5 | C1 | C13 | C14 | 108.8° | 145.3° |
| N5 | C1 | N2 | H2 | 179.9° | 180.0° |
| N5 | C1 | C13 | H13 | 132.1° | 25.1° |
| C1 | C13 | C18 | C14 | 121.9° | 119.9° |
| C1 | C13 | C18 | H13 | 119.0° | 120.1° |
| C1 | C13 | C14 | H13 | 119.0° | 120.2° |
| C1 | C13 | C18 | C17 | 173.9° | 177.5° |
| C1 | C13 | C14 | C15 | 176.3° | 177.5° |
| C13 | C1 | N2 | H2 | 0.1° | 0.2° |
| C1 | C13 | C14 | H141 | 63.7° | 62.5° |
| C1 | C13 | C14 | H142 | 56.8° | 57.6° |
| C1 | C13 | C18 | H181 | 53.9° | 57.6° |
| C1 | C13 | C18 | H182 | 67.0° | 62.5° |
| C18 | C13 | C14 | H13 | 119.1° | 120.0° |
| C13 | C18 | C17 | H181 | 120.0° | 119.9° |
| C13 | C18 | C17 | H182 | 119.0° | 119.9° |
| C18 | C13 | C14 | C15 | 54.3° | 57.7° |
| C13 | C18 | C17 | N16 | 52.3° | 59.2° |
| C18 | C13 | C14 | H141 | 174.3° | 177.6° |
| C18 | C13 | C14 | H142 | 65.1° | 62.2° |
| C13 | C18 | C17 | H171 | 172.3° | 60.9° |
| C13 | C18 | C17 | H172 | 66.0° | 179.2° |
| C13 | C18 | H181 | H182 | 119.0° | 120.1° |
| C14 | C13 | C18 | C17 | 52.0° | 57.7° |
| C13 | C14 | C15 | H141 | 120.0° | 119.9° |
| C13 | C14 | C15 | H142 | 119.5° | 119.9° |
| C13 | C14 | C15 | N16 | 57.3° | 59.2° |
| C13 | C14 | H141 | H142 | 119.5° | 120.1° |
| C13 | C14 | C15 | H151 | 62.7° | 60.9° |
| C13 | C14 | C15 | H152 | 176.0° | 179.2° |
| C14 | C13 | C18 | H181 | 68.0° | 62.3° |
| C14 | C13 | C18 | H182 | 171.1° | 177.6° |
| C18 | C17 | N16 | H171 | 120.0° | 120.1° |
| C18 | C17 | N16 | H172 | 118.3° | 120.0° |
| C18 | C17 | N16 | C15 | 53.7° | 61.8° |
| C18 | C17 | N16 | C19 | 178.5° | 174.1° |
| C17 | C18 | C13 | H13 | 67.1° | 62.4° |
| C18 | C17 | H171 | H172 | 118.4° | 119.9° |
| C17 | C18 | H181 | H182 | 119.1° | 120.1° |
| C14 | C15 | N16 | C17 | 56.1° | 61.8° |
| C14 | C15 | N16 | H151 | 120.0° | 120.0° |
| C14 | C15 | N16 | H152 | 118.8° | 120.0° |
| C14 | C15 | N16 | C19 | 178.9° | 174.2° |
| C15 | C14 | C13 | H13 | 64.7° | 62.3° |
| C15 | C14 | H141 | H142 | 119.4° | 120.1° |
| C14 | C15 | H151 | H152 | 118.8° | 119.9° |
| C17 | N16 | C15 | C19 | 125.0° | 124.1° |
| C17 | N16 | C19 | C20 | 62.7° | 65.8° |
| C17 | N16 | C15 | H151 | 63.9° | 58.3° |
| C17 | N16 | C15 | H152 | 174.9° | 178.2° |
| N16 | C17 | H171 | H172 | 118.4° | 120.0° |
| N16 | C17 | C18 | H181 | 67.7° | 60.7° |
| N16 | C17 | C18 | H182 | 171.4° | 179.1° |
| C17 | N16 | C19 | H191 | 177.3° | 54.2° |
| C17 | N16 | C19 | H192 | 54.2° | 174.2° |
| C15 | N16 | C19 | C20 | 62.2° | 170.0° |
| N16 | C15 | C14 | H141 | 177.3° | 179.1° |
| N16 | C15 | C14 | H142 | 62.2° | 60.7° |
| N16 | C15 | H151 | H152 | 118.8° | 120.0° |
| C15 | N16 | C17 | H171 | 173.7° | 58.3° |
| C15 | N16 | C17 | H172 | 64.6° | 178.2° |
| C15 | N16 | C19 | H191 | 57.9° | 69.9° |
| C15 | N16 | C19 | H192 | 179.0° | 50.0° |
| N16 | C19 | C20 | H191 | 120.0° | 120.0° |
| N16 | C19 | C20 | H192 | 116.9° | 120.0° |
| N16 | C19 | C20 | C21 | 179.1° | 180.0° |
| C19 | N16 | C15 | H151 | 61.1° | 65.8° |
| C19 | N16 | C15 | H152 | 60.1° | 54.2° |
| C19 | N16 | C17 | H171 | 61.5° | 65.8° |
| C19 | N16 | C17 | H172 | 60.2° | 54.1° |
| N16 | C19 | H191 | H192 | 117.2° | 119.9° |
| N16 | C19 | C20 | H201 | 60.9° | 60.0° |
| N16 | C19 | C20 | H202 | 60.4° | 60.0° |
| C19 | C20 | C21 | H201 | 120.0° | 120.0° |
| C19 | C20 | C21 | H202 | 118.7° | 120.0° |
| C20 | C19 | H191 | H192 | 117.2° | 120.0° |
| C19 | C20 | H201 | H202 | 118.8° | 120.0° |
| C19 | C20 | C21 | H211 | 171.0° | 60.0° |
| C19 | C20 | C21 | H212 | 51.0° | 60.0° |
| C19 | C20 | C21 | H213 | 69.0° | 180.0° |
| C21 | C20 | C19 | H191 | 59.1° | 60.0° |
| C21 | C20 | C19 | H192 | 64.1° | 60.0° |
| C21 | C20 | H201 | H202 | 118.8° | 120.0° |
| C20 | C21 | H211 | H212 | 120.0° | 120.0° |
| C20 | C21 | H211 | H213 | 120.0° | 120.0° |
| C20 | C21 | H212 | H213 | 120.0° | 120.0° |
| H7 | C7 | C8 | H8 | 0.0° | 0.0° |
| H8 | C8 | C9 | H9 | 0.0° | 0.0° |
| H13 | C13 | C14 | H141 | 55.3° | 57.7° |
| H13 | C13 | C14 | H142 | 175.8° | 177.8° |
| H13 | C13 | C18 | H181 | 172.9° | 177.7° |
| H13 | C13 | C18 | H182 | 52.0° | 57.6° |
| H141 | C14 | C15 | H151 | 57.3° | 59.1° |
| H141 | C14 | C15 | H152 | 63.9° | 60.9° |
| H142 | C14 | C15 | H151 | 177.8° | 179.2° |
| H142 | C14 | C15 | H152 | 56.6° | 59.3° |
| H171 | C17 | C18 | H181 | 52.3° | 179.2° |
| H171 | C17 | C18 | H182 | 68.7° | 59.1° |
| H172 | C17 | C18 | H181 | 174.1° | 59.3° |
| H172 | C17 | C18 | H182 | 53.1° | 60.8° |
| H191 | C19 | C20 | H201 | 179.1° | 180.0° |
| H191 | C19 | C20 | H202 | 59.6° | 60.0° |
| H192 | C19 | C20 | H201 | 56.0° | 60.0° |
| H192 | C19 | C20 | H202 | 177.3° | 180.0° |
| H201 | C20 | C21 | H211 | 69.0° | 179.9° |
| H201 | C20 | C21 | H212 | 171.0° | 60.0° |
| H201 | C20 | C21 | H213 | 51.0° | 60.0° |
| H202 | C20 | C21 | H211 | 52.3° | 60.0° |
| H202 | C20 | C21 | H212 | 67.7° | 180.0° |
| H202 | C20 | C21 | H213 | 172.3° | 60.0° |
| H211 | C21 | H212 | H213 | 120.0° | 120.0° |
