AAH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.43Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.44Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.39Å | 1.46Å | Aromatic |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
| C3 | C10 | sing | 1.50Å | 1.55Å | |
| C4 | C5 | sing | 1.39Å | 1.43Å | Aromatic |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | doub | 1.40Å | 1.42Å | Aromatic |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | N7 | sing | 1.42Å | 1.52Å | |
| N7 | O8 | doub | 1.25Å | 1.18Å | |
| N7 | O9 | sing | 1.25Å | 1.20Å | |
| C10 | N11 | sing | 1.47Å | 1.51Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å | |
| C10 | H102 | sing | 1.09Å | 1.12Å | |
| N11 | C12 | sing | 1.47Å | 1.52Å | |
| N11 | C17 | sing | 1.44Å | 1.56Å | |
| C12 | P13 | sing | 1.78Å | 1.86Å | |
| C12 | H121 | sing | 1.10Å | 1.11Å | |
| C12 | H122 | sing | 1.10Å | 1.12Å | |
| P13 | O14 | doub | 1.50Å | 1.55Å | |
| P13 | O15 | sing | 1.62Å | 1.62Å | |
| P13 | O16 | sing | 1.62Å | 1.46Å | |
| O15 | HO5 | sing | 0.98Å | 0.95Å | |
| O16 | HO6 | sing | 0.98Å | 0.95Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C17 | H171 | sing | 1.09Å | 1.11Å | |
| C17 | H172 | sing | 1.09Å | 1.11Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C18 | H181 | sing | 1.10Å | 1.11Å | |
| C18 | H182 | sing | 1.10Å | 1.12Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C19 | H191 | sing | 1.10Å | 1.11Å | |
| C19 | H192 | sing | 1.10Å | 1.11Å | |
| C20 | C21 | sing | 1.51Å | 1.52Å | |
| C20 | H201 | sing | 1.10Å | 1.11Å | |
| C20 | H202 | sing | 1.10Å | 1.12Å | |
| C21 | O22 | sing | 1.36Å | 1.38Å | |
| C21 | O23 | doub | 1.22Å | 1.23Å | |
| O22 | HO2 | sing | 0.98Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.3° | 120.0° |
| C2 | C1 | H1 | 119.4° | 119.3° |
| C1 | C2 | C3 | 119.6° | 119.6° |
| C1 | C2 | H2 | 119.1° | 119.5° |
| C6 | C1 | H1 | 120.2° | 120.7° |
| C1 | C6 | C5 | 119.7° | 120.0° |
| C1 | C6 | N7 | 120.1° | 120.0° |
| C3 | C2 | H2 | 121.3° | 120.9° |
| C2 | C3 | C4 | 119.2° | 120.7° |
| C2 | C3 | C10 | 119.9° | 119.6° |
| C4 | C3 | C10 | 120.9° | 119.7° |
| C3 | C4 | C5 | 121.2° | 119.6° |
| C3 | C4 | H4 | 118.4° | 120.8° |
| C3 | C10 | N11 | 119.2° | 112.0° |
| C3 | C10 | H101 | 108.8° | 110.6° |
| C3 | C10 | H102 | 108.8° | 111.0° |
| C5 | C4 | H4 | 120.5° | 119.5° |
| C4 | C5 | C6 | 120.0° | 120.0° |
| C4 | C5 | H5 | 120.5° | 119.3° |
| C6 | C5 | H5 | 119.5° | 120.7° |
| C5 | C6 | N7 | 120.2° | 120.0° |
| C6 | N7 | O8 | 120.8° | 119.0° |
| C6 | N7 | O9 | 121.5° | 119.0° |
| O8 | N7 | O9 | 117.7° | 122.0° |
| N11 | C10 | H101 | 108.7° | 108.0° |
| N11 | C10 | H102 | 108.7° | 107.8° |
| C10 | N11 | C12 | 114.0° | 110.4° |
| C10 | N11 | C17 | 115.0° | 110.3° |
| H101 | C10 | H102 | 101.3° | 107.3° |
| C12 | N11 | C17 | 108.8° | 111.3° |
| N11 | C12 | P13 | 120.3° | 104.6° |
| N11 | C12 | H121 | 108.3° | 113.4° |
| N11 | C12 | H122 | 108.3° | 110.9° |
| N11 | C17 | C18 | 112.7° | 112.8° |
| N11 | C17 | H171 | 111.0° | 107.8° |
| N11 | C17 | H172 | 111.0° | 106.8° |
| P13 | C12 | H121 | 108.3° | 112.7° |
| P13 | C12 | H122 | 108.3° | 107.2° |
| C12 | P13 | O14 | 112.4° | 116.6° |
| C12 | P13 | O15 | 112.7° | 104.1° |
| C12 | P13 | O16 | 105.9° | 102.5° |
| H121 | C12 | H122 | 101.7° | 107.8° |
| O14 | P13 | O15 | 106.1° | 115.1° |
| O14 | P13 | O16 | 109.8° | 114.1° |
| O15 | P13 | O16 | 110.0° | 102.7° |
| P13 | O15 | HO5 | 112.7° | 118.9° |
| P13 | O16 | HO6 | 105.9° | 118.9° |
| C18 | C17 | H171 | 111.0° | 111.4° |
| C18 | C17 | H172 | 111.0° | 109.6° |
| C17 | C18 | C19 | 110.1° | 112.7° |
| C17 | C18 | H181 | 112.0° | 108.3° |
| C17 | C18 | H182 | 112.0° | 109.5° |
| H171 | C17 | H172 | 99.4° | 108.2° |
| C19 | C18 | H181 | 112.0° | 108.9° |
| C19 | C18 | H182 | 111.9° | 110.0° |
| C18 | C19 | C20 | 109.2° | 112.4° |
| C18 | C19 | H191 | 112.3° | 110.0° |
| C18 | C19 | H192 | 112.3° | 109.0° |
| H181 | C18 | H182 | 98.5° | 107.2° |
| C20 | C19 | H191 | 112.2° | 109.8° |
| C20 | C19 | H192 | 112.3° | 108.4° |
| C19 | C20 | C21 | 109.4° | 112.4° |
| C19 | C20 | H201 | 112.3° | 110.5° |
| C19 | C20 | H202 | 112.3° | 110.8° |
| H191 | C19 | H192 | 98.2° | 107.0° |
| C21 | C20 | H201 | 112.3° | 108.2° |
| C21 | C20 | H202 | 112.2° | 108.4° |
| C20 | C21 | O22 | 120.9° | 112.6° |
| C20 | C21 | O23 | 118.9° | 124.0° |
| H201 | C20 | H202 | 98.1° | 106.2° |
| O22 | C21 | O23 | 120.3° | 123.4° |
| C21 | O22 | HO2 | 120.9° | 115.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C1 | C2 | C3 | C10 | 179.9° | 180.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C2 | C1 | C6 | N7 | 179.9° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C6 | C1 | C2 | H2 | 179.9° | 180.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C1 | C6 | C5 | N7 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 179.8° | 180.0° |
| C1 | C6 | N7 | O8 | 0.1° | 180.0° |
| C1 | C6 | N7 | O9 | 179.0° | 0.0° |
| H1 | C1 | C2 | C3 | 180.0° | 180.0° |
| H1 | C1 | C2 | H2 | 0.0° | 0.0° |
| H1 | C1 | C6 | C5 | 179.9° | 180.0° |
| H1 | C1 | C6 | N7 | 0.1° | 0.1° |
| C2 | C3 | C4 | C10 | 179.7° | 180.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C2 | C3 | C4 | H4 | 179.8° | 180.0° |
| C2 | C3 | C10 | N11 | 72.9° | 45.0° |
| C2 | C3 | C10 | H101 | 52.4° | 75.5° |
| C2 | C3 | C10 | H102 | 161.8° | 165.5° |
| H2 | C2 | C3 | C4 | 179.8° | 180.0° |
| H2 | C2 | C3 | C10 | 0.1° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C4 | C3 | C10 | N11 | 107.3° | 135.0° |
| C4 | C3 | C10 | H101 | 127.4° | 104.6° |
| C4 | C3 | C10 | H102 | 17.9° | 14.4° |
| C10 | C3 | C4 | C5 | 179.9° | 180.0° |
| C10 | C3 | C4 | H4 | 0.1° | 0.0° |
| C3 | C10 | N11 | H101 | 125.3° | 121.9° |
| C3 | C10 | N11 | H102 | 125.3° | 122.4° |
| C3 | C10 | H101 | H102 | 114.4° | 121.2° |
| C3 | C10 | N11 | C12 | 85.6° | 176.5° |
| C3 | C10 | N11 | C17 | 41.1° | 60.0° |
| C4 | C5 | C6 | H5 | 179.9° | 180.0° |
| C4 | C5 | C6 | N7 | 179.9° | 180.0° |
| H4 | C4 | C5 | C6 | 179.9° | 180.0° |
| H4 | C4 | C5 | H5 | 0.0° | 0.0° |
| C5 | C6 | N7 | O8 | 179.9° | 0.0° |
| C5 | C6 | N7 | O9 | 1.0° | 180.0° |
| H5 | C5 | C6 | N7 | 0.1° | 0.0° |
| C6 | N7 | O8 | O9 | 179.2° | 180.0° |
| N11 | C10 | H101 | H102 | 114.4° | 116.0° |
| C10 | N11 | C12 | C17 | 129.9° | 122.9° |
| C10 | N11 | C12 | P13 | 110.3° | 63.2° |
| C10 | N11 | C12 | H121 | 124.4° | 60.0° |
| C10 | N11 | C12 | H122 | 14.9° | 178.5° |
| C10 | N11 | C17 | C18 | 114.4° | 176.6° |
| C10 | N11 | C17 | H171 | 10.8° | 60.0° |
| C10 | N11 | C17 | H172 | 120.3° | 56.1° |
| H101 | C10 | N11 | C12 | 39.7° | 54.5° |
| H101 | C10 | N11 | C17 | 166.4° | 178.0° |
| H102 | C10 | N11 | C12 | 149.1° | 61.1° |
| H102 | C10 | N11 | C17 | 84.1° | 62.3° |
| N11 | C12 | P13 | H121 | 125.3° | 123.7° |
| N11 | C12 | P13 | H122 | 125.2° | 117.9° |
| N11 | C12 | H121 | H122 | 114.0° | 123.2° |
| N11 | C12 | P13 | O14 | 60.4° | 60.0° |
| N11 | C12 | P13 | O15 | 59.4° | 67.9° |
| N11 | C12 | P13 | O16 | 179.7° | 174.7° |
| C12 | N11 | C17 | C18 | 116.3° | 60.5° |
| C12 | N11 | C17 | H171 | 118.5° | 63.0° |
| C12 | N11 | C17 | H172 | 9.0° | 179.0° |
| C17 | N11 | C12 | P13 | 119.8° | 173.9° |
| C17 | N11 | C12 | H121 | 5.5° | 62.8° |
| C17 | N11 | C12 | H122 | 115.0° | 58.6° |
| N11 | C17 | C18 | H171 | 125.2° | 121.5° |
| N11 | C17 | C18 | H172 | 125.2° | 118.8° |
| N11 | C17 | H171 | H172 | 116.9° | 115.1° |
| N11 | C17 | C18 | C19 | 98.5° | 58.5° |
| N11 | C17 | C18 | H181 | 136.2° | 62.0° |
| N11 | C17 | C18 | H182 | 26.7° | 178.6° |
| P13 | C12 | H121 | H122 | 114.0° | 118.1° |
| C12 | P13 | O14 | O15 | 123.6° | 122.4° |
| C12 | P13 | O14 | O16 | 117.6° | 119.2° |
| C12 | P13 | O15 | O16 | 117.9° | 106.6° |
| C12 | P13 | O15 | HO5 | 180.0° | 178.9° |
| C12 | P13 | O16 | HO6 | 180.0° | 177.8° |
| H121 | C12 | P13 | O14 | 174.3° | 63.7° |
| H121 | C12 | P13 | O15 | 65.8° | 168.4° |
| H121 | C12 | P13 | O16 | 54.5° | 61.6° |
| H122 | C12 | P13 | O14 | 64.8° | 177.9° |
| H122 | C12 | P13 | O15 | 175.3° | 49.9° |
| H122 | C12 | P13 | O16 | 55.0° | 56.8° |
| O14 | P13 | O15 | O16 | 118.6° | 124.6° |
| O14 | P13 | O15 | HO5 | 56.5° | 50.1° |
| O14 | P13 | O16 | HO6 | 58.4° | 50.9° |
| O15 | P13 | O16 | HO6 | 57.9° | 74.4° |
| O16 | P13 | O15 | HO5 | 62.1° | 74.5° |
| C18 | C17 | H171 | H172 | 116.9° | 120.5° |
| C17 | C18 | C19 | H181 | 125.3° | 120.2° |
| C17 | C18 | C19 | H182 | 125.2° | 122.6° |
| C17 | C18 | H181 | H182 | 117.9° | 118.1° |
| C17 | C18 | C19 | C20 | 115.9° | 179.8° |
| C17 | C18 | C19 | H191 | 9.3° | 57.0° |
| C17 | C18 | C19 | H192 | 118.9° | 60.0° |
| H171 | C17 | C18 | C19 | 26.8° | 180.0° |
| H171 | C17 | C18 | H181 | 98.5° | 59.4° |
| H171 | C17 | C18 | H182 | 152.0° | 57.1° |
| H172 | C17 | C18 | C19 | 136.3° | 60.3° |
| H172 | C17 | C18 | H181 | 11.0° | 179.1° |
| H172 | C17 | C18 | H182 | 98.5° | 62.6° |
| C19 | C18 | H181 | H182 | 117.8° | 119.0° |
| C18 | C19 | C20 | H191 | 125.3° | 122.9° |
| C18 | C19 | C20 | H192 | 125.3° | 120.6° |
| C18 | C19 | H191 | H192 | 118.2° | 118.3° |
| C18 | C19 | C20 | C21 | 111.1° | 177.1° |
| C18 | C19 | C20 | H201 | 14.2° | 56.1° |
| C18 | C19 | C20 | H202 | 123.6° | 61.3° |
| H181 | C18 | C19 | C20 | 118.8° | 60.0° |
| H181 | C18 | C19 | H191 | 116.0° | 177.3° |
| H181 | C18 | C19 | H192 | 6.4° | 60.2° |
| H182 | C18 | C19 | C20 | 9.4° | 57.2° |
| H182 | C18 | C19 | H191 | 134.6° | 65.6° |
| H182 | C18 | C19 | H192 | 115.9° | 177.4° |
| C20 | C19 | H191 | H192 | 118.2° | 117.4° |
| C19 | C20 | C21 | H201 | 125.3° | 122.3° |
| C19 | C20 | C21 | H202 | 125.3° | 122.9° |
| C19 | C20 | H201 | H202 | 118.2° | 120.2° |
| C19 | C20 | C21 | O22 | 87.3° | 177.8° |
| C19 | C20 | C21 | O23 | 92.4° | 2.3° |
| H191 | C19 | C20 | C21 | 123.6° | 60.0° |
| H191 | C19 | C20 | H201 | 111.1° | 179.0° |
| H191 | C19 | C20 | H202 | 1.7° | 61.6° |
| H192 | C19 | C20 | C21 | 14.1° | 56.6° |
| H192 | C19 | C20 | H201 | 139.4° | 64.4° |
| H192 | C19 | C20 | H202 | 111.1° | 178.1° |
| C21 | C20 | H201 | H202 | 118.1° | 116.3° |
| C20 | C21 | O22 | O23 | 179.7° | 179.8° |
| C20 | C21 | O22 | HO2 | 179.9° | 179.8° |
| H201 | C20 | C21 | O22 | 38.0° | 59.9° |
| H201 | C20 | C21 | O23 | 142.3° | 120.0° |
| H202 | C20 | C21 | O22 | 147.4° | 55.0° |
| H202 | C20 | C21 | O23 | 32.9° | 125.2° |
| O23 | C21 | O22 | HO2 | 0.4° | 0.1° |
