A1JM9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.36Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.41Å | 1.44Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.36Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.43Å | Aromatic |
| C5 | C6 | doub | 1.42Å | 1.36Å | Aromatic |
| C5 | C7 | sing | 1.42Å | 1.45Å | Aromatic |
| C6 | N10 | sing | 1.34Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.42Å | Aromatic |
| C7 | N11 | sing | 1.39Å | 1.47Å | |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | N10 | doub | 1.31Å | 1.34Å | Aromatic |
| N11 | C11 | sing | 1.47Å | 1.47Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C12 | C13 | sing | 1.53Å | 1.56Å | |
| C13 | C14 | sing | 1.53Å | 1.55Å | |
| C14 | C15 | sing | 1.51Å | 1.54Å | |
| C15 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | N20 | sing | 1.32Å | 1.34Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.42Å | Aromatic |
| C18 | O24 | sing | 1.36Å | 1.41Å | |
| C19 | N20 | doub | 1.32Å | 1.33Å | Aromatic |
| C19 | C21 | sing | 1.51Å | 1.58Å | |
| C21 | N22 | sing | 1.47Å | 1.46Å | |
| N22 | O23 | sing | 1.46Å | 1.43Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C1 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C2 | H21 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C3 | H31 | sing | 1.08Å | 1.08Å | |
| C4 | H41 | sing | 1.08Å | 1.08Å | |
| C8 | H81 | sing | 1.08Å | 1.08Å | |
| C9 | H91 | sing | 1.08Å | 1.08Å | |
| N11 | H111 | sing | 0.97Å | 1.00Å | |
| N22 | H221 | sing | 1.01Å | 1.00Å | |
| O23 | H231 | sing | 0.97Å | 0.95Å | |
| O24 | H241 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.2° | 119.7° |
| C1 | C2 | C3 | 119.7° | 121.1° |
| C2 | C1 | H11 | 119.9° | 120.1° |
| C1 | C2 | H21 | 120.1° | 119.5° |
| C1 | C6 | C5 | 119.4° | 119.0° |
| C1 | C6 | N10 | 120.7° | 121.0° |
| C6 | C1 | H11 | 119.9° | 120.2° |
| C2 | C3 | C4 | 120.6° | 120.8° |
| C3 | C2 | H21 | 120.2° | 119.5° |
| C2 | C3 | H31 | 119.7° | 119.6° |
| C3 | C4 | C5 | 119.8° | 119.6° |
| C4 | C3 | H31 | 119.7° | 119.6° |
| C3 | C4 | H41 | 120.1° | 120.1° |
| C4 | C5 | C6 | 120.4° | 119.7° |
| C4 | C5 | C7 | 119.5° | 121.4° |
| C5 | C4 | H41 | 120.1° | 120.2° |
| C6 | C5 | C7 | 120.1° | 118.9° |
| C5 | C6 | N10 | 119.9° | 120.0° |
| C5 | C7 | C8 | 117.9° | 117.9° |
| C5 | C7 | N11 | 119.9° | 121.0° |
| C6 | N10 | C9 | 121.8° | 121.6° |
| C8 | C7 | N11 | 122.2° | 121.1° |
| C7 | C8 | C9 | 119.3° | 119.7° |
| C7 | C8 | H81 | 120.3° | 120.1° |
| C7 | N11 | C11 | 121.0° | 120.0° |
| C7 | N11 | H111 | 106.5° | 120.0° |
| C8 | C9 | N10 | 120.9° | 121.9° |
| C9 | C8 | H81 | 120.4° | 120.2° |
| C8 | C9 | H91 | 119.5° | 119.1° |
| N10 | C9 | H91 | 119.6° | 119.0° |
| N11 | C11 | C12 | 107.1° | 109.4° |
| N11 | C11 | H112 | 110.1° | 109.5° |
| N11 | C11 | H113 | 110.1° | 109.4° |
| C11 | N11 | H111 | 106.5° | 120.0° |
| C11 | C12 | C13 | 107.6° | 109.5° |
| C12 | C11 | H112 | 110.1° | 109.6° |
| C12 | C11 | H113 | 110.0° | 109.5° |
| C11 | C12 | H121 | 109.9° | 109.5° |
| C11 | C12 | H122 | 109.9° | 109.5° |
| C12 | C13 | C14 | 109.9° | 109.5° |
| C12 | C13 | H131 | 109.4° | 109.5° |
| C12 | C13 | H132 | 109.4° | 109.5° |
| C13 | C12 | H121 | 109.9° | 109.4° |
| C13 | C12 | H122 | 109.9° | 109.5° |
| C13 | C14 | C15 | 106.9° | 109.5° |
| C14 | C13 | H131 | 109.4° | 109.4° |
| C14 | C13 | H132 | 109.4° | 109.5° |
| C13 | C14 | H141 | 110.1° | 109.4° |
| C13 | C14 | H142 | 110.1° | 109.5° |
| C14 | C15 | C16 | 119.4° | 119.6° |
| C14 | C15 | N20 | 118.4° | 119.5° |
| C15 | C14 | H141 | 110.1° | 109.4° |
| C15 | C14 | H142 | 110.1° | 109.5° |
| C16 | C15 | N20 | 122.2° | 120.9° |
| C15 | C16 | C17 | 118.3° | 119.3° |
| C15 | C16 | H161 | 120.8° | 120.4° |
| C15 | N20 | C19 | 120.8° | 121.8° |
| C16 | C17 | C18 | 118.2° | 118.4° |
| C17 | C16 | H161 | 120.9° | 120.4° |
| C16 | C17 | H171 | 120.9° | 120.9° |
| C17 | C18 | C19 | 119.7° | 119.0° |
| C17 | C18 | O24 | 118.7° | 120.5° |
| C18 | C17 | H171 | 120.9° | 120.8° |
| C19 | C18 | O24 | 121.6° | 120.5° |
| C18 | C19 | N20 | 120.7° | 120.7° |
| C18 | C19 | C21 | 121.8° | 119.6° |
| C18 | O24 | H241 | 109.5° | 114.0° |
| N20 | C19 | C21 | 117.5° | 119.6° |
| C19 | C21 | N22 | 112.1° | 109.5° |
| C19 | C21 | H211 | 108.8° | 109.5° |
| C19 | C21 | H212 | 108.8° | 109.4° |
| C21 | N22 | O23 | 108.7° | 111.0° |
| N22 | C21 | H211 | 108.8° | 109.5° |
| N22 | C21 | H212 | 108.8° | 109.5° |
| C21 | N22 | H221 | 109.7° | 111.0° |
| O23 | N22 | H221 | 109.6° | 111.0° |
| N22 | O23 | H231 | 109.5° | 114.0° |
| H112 | C11 | H113 | 109.4° | 109.4° |
| H131 | C13 | H132 | 109.5° | 109.5° |
| H121 | C12 | H122 | 109.5° | 109.5° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| H211 | C21 | H212 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H11 | 180.0° | 180.0° |
| C1 | C2 | C3 | H21 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.6° | 0.0° |
| C2 | C1 | C6 | C5 | 0.5° | 0.0° |
| C2 | C1 | C6 | N10 | 179.9° | 180.0° |
| C1 | C2 | C3 | H31 | 179.4° | 180.0° |
| C6 | C1 | C2 | C3 | 0.6° | 0.0° |
| C1 | C6 | C5 | C4 | 0.4° | 0.0° |
| C1 | C6 | C5 | N10 | 179.7° | 179.9° |
| C1 | C6 | C5 | C7 | 179.5° | 180.0° |
| C1 | C6 | N10 | C9 | 179.5° | 180.0° |
| C6 | C1 | C2 | H21 | 179.4° | 180.0° |
| C2 | C3 | C4 | H31 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.5° | 0.0° |
| C3 | C2 | C1 | H11 | 179.4° | 180.0° |
| C2 | C3 | C4 | H41 | 179.5° | 180.0° |
| C3 | C4 | C5 | H41 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.4° | 0.0° |
| C3 | C4 | C5 | C7 | 179.5° | 180.0° |
| C4 | C3 | C2 | H21 | 179.4° | 180.0° |
| C4 | C5 | C6 | C7 | 179.9° | 180.0° |
| C4 | C5 | C6 | N10 | 179.9° | 180.0° |
| C4 | C5 | C7 | C8 | 179.9° | 180.0° |
| C4 | C5 | C7 | N11 | 0.6° | 0.0° |
| C5 | C4 | C3 | H31 | 179.5° | 180.0° |
| C6 | C5 | C7 | C8 | 0.2° | 0.1° |
| C6 | C5 | C7 | N11 | 179.3° | 180.0° |
| C5 | C6 | N10 | C9 | 0.2° | 0.1° |
| C5 | C6 | C1 | H11 | 179.5° | 179.9° |
| C6 | C5 | C4 | H41 | 179.6° | 179.9° |
| C7 | C5 | C6 | N10 | 0.1° | 0.1° |
| C5 | C7 | C8 | N11 | 179.5° | 179.9° |
| C5 | C7 | C8 | C9 | 0.2° | 0.1° |
| C5 | C7 | N11 | C11 | 151.3° | 180.0° |
| C7 | C5 | C4 | H41 | 0.5° | 0.0° |
| C5 | C7 | C8 | H81 | 179.8° | 179.9° |
| C5 | C7 | N11 | H111 | 29.7° | 0.1° |
| C6 | N10 | C9 | C8 | 0.2° | 0.2° |
| N10 | C6 | C1 | H11 | 0.2° | 0.0° |
| C6 | N10 | C9 | H91 | 179.8° | 180.0° |
| C7 | C8 | C9 | H81 | 180.0° | 179.8° |
| C7 | C8 | C9 | N10 | 0.2° | 0.2° |
| C8 | C7 | N11 | C11 | 29.2° | 0.1° |
| C7 | C8 | C9 | H91 | 179.8° | 180.0° |
| C8 | C7 | N11 | H111 | 150.8° | 179.9° |
| N11 | C7 | C8 | C9 | 179.3° | 179.9° |
| C7 | N11 | C11 | H111 | 121.6° | 180.0° |
| C7 | N11 | C11 | C12 | 130.6° | 180.0° |
| C7 | N11 | C11 | H112 | 109.8° | 59.9° |
| C7 | N11 | C11 | H113 | 10.9° | 60.0° |
| N11 | C7 | C8 | H81 | 0.7° | 0.1° |
| C8 | C9 | N10 | H91 | 180.0° | 179.9° |
| N10 | C9 | C8 | H81 | 179.8° | 180.0° |
| N11 | C11 | C12 | H112 | 119.6° | 120.0° |
| N11 | C11 | C12 | H113 | 119.7° | 119.9° |
| N11 | C11 | C12 | C13 | 87.6° | 180.0° |
| N11 | C11 | H112 | H113 | 121.1° | 119.9° |
| N11 | C11 | C12 | H121 | 152.7° | 60.1° |
| N11 | C11 | C12 | H122 | 32.1° | 60.0° |
| C11 | C12 | C13 | H121 | 119.7° | 120.0° |
| C11 | C12 | C13 | H122 | 119.7° | 120.0° |
| C11 | C12 | C13 | C14 | 72.6° | 180.0° |
| C12 | C11 | H112 | H113 | 121.0° | 120.0° |
| C11 | C12 | C13 | H131 | 167.4° | 60.0° |
| C11 | C12 | C13 | H132 | 47.5° | 60.0° |
| C11 | C12 | H121 | H122 | 120.9° | 120.1° |
| C12 | C11 | N11 | H111 | 9.0° | 0.0° |
| C12 | C13 | C14 | H131 | 120.1° | 120.0° |
| C12 | C13 | C14 | H132 | 120.1° | 120.0° |
| C12 | C13 | C14 | C15 | 164.0° | 180.0° |
| C13 | C12 | C11 | H112 | 32.1° | 60.0° |
| C13 | C12 | C11 | H113 | 152.8° | 60.0° |
| C12 | C13 | H131 | H132 | 119.8° | 120.0° |
| C13 | C12 | H121 | H122 | 120.8° | 120.0° |
| C12 | C13 | C14 | H141 | 76.4° | 60.1° |
| C12 | C13 | C14 | H142 | 44.4° | 60.0° |
| C13 | C14 | C15 | H141 | 119.6° | 119.9° |
| C13 | C14 | C15 | H142 | 119.6° | 120.0° |
| C13 | C14 | C15 | C16 | 99.7° | 125.0° |
| C13 | C14 | C15 | N20 | 79.1° | 55.3° |
| C14 | C13 | H131 | H132 | 119.8° | 120.0° |
| C14 | C13 | C12 | H121 | 47.2° | 60.0° |
| C14 | C13 | C12 | H122 | 167.7° | 60.0° |
| C13 | C14 | H141 | H142 | 121.2° | 120.0° |
| C14 | C15 | C16 | N20 | 178.8° | 179.7° |
| C14 | C15 | C16 | C17 | 179.2° | 179.7° |
| C14 | C15 | N20 | C19 | 179.5° | 179.8° |
| C15 | C14 | C13 | H131 | 44.0° | 60.0° |
| C15 | C14 | C13 | H132 | 75.9° | 59.9° |
| C15 | C14 | H141 | H142 | 121.2° | 120.1° |
| C14 | C15 | C16 | H161 | 0.7° | 0.3° |
| C15 | C16 | C17 | H161 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.4° | 0.0° |
| C16 | C15 | N20 | C19 | 0.7° | 0.0° |
| C16 | C15 | C14 | H141 | 140.7° | 5.0° |
| C16 | C15 | C14 | H142 | 19.9° | 115.0° |
| C15 | C16 | C17 | H171 | 179.6° | 180.0° |
| N20 | C15 | C16 | C17 | 0.4° | 0.0° |
| C15 | N20 | C19 | C18 | 0.9° | 0.1° |
| C15 | N20 | C19 | C21 | 179.9° | 179.9° |
| N20 | C15 | C14 | H141 | 40.4° | 175.2° |
| N20 | C15 | C14 | H142 | 161.3° | 64.7° |
| N20 | C15 | C16 | H161 | 179.5° | 180.0° |
| C16 | C17 | C18 | H171 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.6° | 0.0° |
| C16 | C17 | C18 | O24 | 179.2° | 180.0° |
| C17 | C18 | C19 | O24 | 179.8° | 180.0° |
| C17 | C18 | C19 | N20 | 0.9° | 0.1° |
| C17 | C18 | C19 | C21 | 179.8° | 179.9° |
| C18 | C17 | C16 | H161 | 179.6° | 180.0° |
| C17 | C18 | O24 | H241 | 180.0° | 90.0° |
| C18 | C19 | N20 | C21 | 179.0° | 179.9° |
| C18 | C19 | C21 | N22 | 8.7° | 89.9° |
| C19 | C18 | C17 | H171 | 179.4° | 180.0° |
| C18 | C19 | C21 | H211 | 111.7° | 150.0° |
| C18 | C19 | C21 | H212 | 129.1° | 30.0° |
| C19 | C18 | O24 | H241 | 0.3° | 90.0° |
| O24 | C18 | C19 | N20 | 178.9° | 180.0° |
| O24 | C18 | C19 | C21 | 0.1° | 0.1° |
| O24 | C18 | C17 | H171 | 0.8° | 0.0° |
| N20 | C19 | C21 | N22 | 172.3° | 89.9° |
| N20 | C19 | C21 | H211 | 67.3° | 30.1° |
| N20 | C19 | C21 | H212 | 51.9° | 150.1° |
| C19 | C21 | N22 | H211 | 120.4° | 120.0° |
| C19 | C21 | N22 | H212 | 120.4° | 120.0° |
| C19 | C21 | N22 | O23 | 85.2° | 180.0° |
| C19 | C21 | H211 | H212 | 118.8° | 119.9° |
| C19 | C21 | N22 | H221 | 155.0° | 56.0° |
| C21 | N22 | O23 | H221 | 119.9° | 124.0° |
| N22 | C21 | H211 | H212 | 118.8° | 120.0° |
| C21 | N22 | O23 | H231 | 180.0° | 180.0° |
| O23 | N22 | C21 | H211 | 35.2° | 60.0° |
| O23 | N22 | C21 | H212 | 154.4° | 60.0° |
| H112 | C11 | C12 | H121 | 87.6° | 60.0° |
| H112 | C11 | C12 | H122 | 151.8° | 180.0° |
| H112 | C11 | N11 | H111 | 128.6° | 120.1° |
| H113 | C11 | C12 | H121 | 33.0° | 180.0° |
| H113 | C11 | C12 | H122 | 87.5° | 59.9° |
| H113 | C11 | N11 | H111 | 110.7° | 120.0° |
| H131 | C13 | C12 | H121 | 72.9° | 180.0° |
| H131 | C13 | C12 | H122 | 47.7° | 60.0° |
| H131 | C13 | C14 | H141 | 163.5° | 180.0° |
| H131 | C13 | C14 | H142 | 75.6° | 60.0° |
| H132 | C13 | C12 | H121 | 167.2° | 60.0° |
| H132 | C13 | C12 | H122 | 72.2° | 180.0° |
| H132 | C13 | C14 | H141 | 43.7° | 60.0° |
| H132 | C13 | C14 | H142 | 164.5° | NaN° |
| H161 | C16 | C17 | H171 | 0.4° | 0.1° |
| H11 | C1 | C2 | H21 | 0.6° | 0.0° |
| H21 | C2 | C3 | H31 | 0.6° | 0.0° |
| H211 | C21 | N22 | H221 | 84.6° | 176.0° |
| H212 | C21 | N22 | H221 | 34.6° | 64.0° |
| H31 | C3 | C4 | H41 | 0.5° | 0.0° |
| H81 | C8 | C9 | H91 | 0.2° | 0.2° |
| H221 | N22 | O23 | H231 | 60.1° | 56.0° |
