90V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C23 | sing | 1.53Å | 1.53Å | |
| C22 | C21 | sing | 1.53Å | 1.53Å | |
| C23 | C21 | sing | 1.53Å | 1.53Å | |
| C21 | C19 | sing | 1.51Å | 1.53Å | |
| O20 | C19 | doub | 1.21Å | 1.18Å | |
| C19 | N18 | sing | 1.35Å | 1.46Å | |
| N18 | C15 | sing | 1.47Å | 1.47Å | |
| C15 | C14 | sing | 1.55Å | 1.31Å | |
| C15 | C17 | sing | 1.54Å | 1.69Å | |
| C14 | C13 | sing | 1.55Å | 1.59Å | |
| C17 | N12 | sing | 1.47Å | 1.33Å | |
| C13 | N12 | sing | 1.47Å | 1.58Å | |
| N12 | C10 | sing | 1.35Å | 1.46Å | |
| O11 | C10 | doub | 1.22Å | 1.18Å | |
| C10 | C6 | sing | 1.47Å | 1.54Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | N7 | sing | 1.37Å | 1.33Å | Aromatic |
| C4 | C2 | sing | 1.51Å | 1.54Å | |
| C4 | N9 | doub | 1.31Å | 1.33Å | Aromatic |
| N7 | N9 | sing | 1.28Å | 1.37Å | Aromatic |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | C1 | sing | 1.53Å | 1.55Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C5 | H51 | sing | 1.08Å | 1.08Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H33 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| N18 | H181 | sing | 0.97Å | 1.00Å | |
| N7 | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | C22 | C21 | 59.8° | 60.0° |
| C22 | C23 | C21 | 60.1° | 60.0° |
| C23 | C22 | H222 | 120.0° | 117.5° |
| C23 | C22 | H221 | 120.0° | 117.5° |
| C22 | C23 | H232 | 120.0° | 117.6° |
| C22 | C23 | H231 | 120.0° | 117.5° |
| C22 | C21 | C23 | 60.1° | 60.0° |
| C22 | C21 | C19 | 115.3° | 117.5° |
| C22 | C21 | H211 | 117.9° | 117.5° |
| C21 | C22 | H222 | 120.0° | 117.5° |
| C21 | C22 | H221 | 120.1° | 117.5° |
| C23 | C21 | C19 | 114.7° | 117.5° |
| C23 | C21 | H211 | 118.0° | 117.6° |
| C21 | C23 | H232 | 120.0° | 117.5° |
| C21 | C23 | H231 | 120.0° | 117.5° |
| C21 | C19 | O20 | 118.7° | 120.0° |
| C21 | C19 | N18 | 121.5° | 120.0° |
| C19 | C21 | H211 | 118.0° | 115.5° |
| O20 | C19 | N18 | 119.7° | 120.0° |
| C19 | N18 | C15 | 118.1° | 120.0° |
| C19 | N18 | H181 | 120.9° | 120.0° |
| N18 | C15 | C14 | 112.0° | 110.7° |
| N18 | C15 | C17 | 107.0° | 110.7° |
| N18 | C15 | H16 | 110.2° | 110.8° |
| C15 | N18 | H181 | 121.0° | 120.0° |
| C14 | C15 | C17 | 106.9° | 102.9° |
| C15 | C14 | C13 | 104.2° | 101.6° |
| C15 | C14 | H142 | 110.8° | 111.0° |
| C15 | C14 | H141 | 110.8° | 111.1° |
| C14 | C15 | H16 | 112.9° | 110.7° |
| C15 | C17 | N12 | 107.1° | 107.3° |
| C17 | C15 | H16 | 107.5° | 110.7° |
| C15 | C17 | H172 | 110.0° | 109.9° |
| C15 | C17 | H171 | 110.0° | 109.9° |
| C14 | C13 | N12 | 105.1° | 104.8° |
| C13 | C14 | H142 | 110.8° | 111.0° |
| C13 | C14 | H141 | 110.8° | 111.0° |
| C14 | C13 | H132 | 110.6° | 110.4° |
| C14 | C13 | H131 | 110.6° | 110.4° |
| C17 | N12 | C13 | 107.0° | 108.7° |
| C17 | N12 | C10 | 127.2° | 125.7° |
| N12 | C17 | H172 | 110.1° | 109.8° |
| N12 | C17 | H171 | 110.1° | 109.9° |
| C13 | N12 | C10 | 125.8° | 125.6° |
| N12 | C13 | H132 | 110.5° | 110.4° |
| N12 | C13 | H131 | 110.6° | 110.4° |
| N12 | C10 | O11 | 119.2° | 120.0° |
| N12 | C10 | C6 | 119.6° | 120.0° |
| O11 | C10 | C6 | 121.2° | 120.0° |
| C10 | C6 | C5 | 127.1° | 126.9° |
| C10 | C6 | N7 | 124.5° | 126.9° |
| C6 | C5 | C4 | 106.0° | 105.4° |
| C5 | C6 | N7 | 108.4° | 106.2° |
| C6 | C5 | H51 | 127.0° | 127.3° |
| C5 | C4 | C2 | 126.8° | 126.0° |
| C5 | C4 | N9 | 108.2° | 107.9° |
| C4 | C5 | H51 | 127.0° | 127.3° |
| C6 | N7 | N9 | 108.3° | 109.7° |
| C6 | N7 | H8 | 125.9° | 125.2° |
| C2 | C4 | N9 | 125.0° | 126.1° |
| C4 | C2 | C3 | 109.1° | 109.5° |
| C4 | C2 | C1 | 109.6° | 109.5° |
| C4 | C2 | H21 | 109.0° | 109.4° |
| C4 | N9 | N7 | 109.1° | 110.9° |
| N9 | N7 | H8 | 125.9° | 125.2° |
| C3 | C2 | C1 | 111.1° | 109.5° |
| C2 | C3 | H32 | 109.5° | 109.5° |
| C2 | C3 | H31 | 109.4° | 109.5° |
| C2 | C3 | H33 | 109.5° | 109.5° |
| C3 | C2 | H21 | 109.0° | 109.5° |
| C2 | C1 | H13 | 109.5° | 109.5° |
| C2 | C1 | H12 | 109.5° | 109.4° |
| C2 | C1 | H11 | 109.4° | 109.5° |
| C1 | C2 | H21 | 108.9° | 109.5° |
| H142 | C14 | H141 | 109.5° | 110.9° |
| H132 | C13 | H131 | 109.5° | 110.5° |
| H32 | C3 | H31 | 109.5° | 109.4° |
| H32 | C3 | H33 | 109.5° | 109.5° |
| H31 | C3 | H33 | 109.5° | 109.5° |
| H13 | C1 | H12 | 109.5° | 109.5° |
| H13 | C1 | H11 | 109.5° | 109.5° |
| H12 | C1 | H11 | 109.5° | 109.4° |
| H172 | C17 | H171 | 109.5° | 110.0° |
| H222 | C22 | H221 | 109.5° | 115.5° |
| H232 | C23 | H231 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | C22 | C21 | H222 | 109.4° | 107.5° |
| C23 | C22 | C21 | H221 | 109.4° | 107.4° |
| C22 | C23 | C21 | H232 | 109.5° | 107.6° |
| C22 | C23 | C21 | H231 | 109.5° | 107.5° |
| C23 | C22 | C21 | C19 | 105.2° | 107.5° |
| C23 | C22 | C21 | H211 | 107.9° | 107.6° |
| C23 | C22 | H222 | H221 | 144.8° | 145.6° |
| C22 | C23 | H232 | H231 | 144.7° | 145.7° |
| C22 | C21 | C19 | H211 | 146.9° | 145.6° |
| C22 | C21 | C19 | O20 | 17.8° | 0.0° |
| C22 | C21 | C19 | N18 | 161.6° | 179.9° |
| C21 | C22 | H222 | H221 | 144.9° | 145.8° |
| C23 | C21 | C19 | H211 | 146.1° | 145.7° |
| C23 | C21 | C19 | O20 | 84.8° | 68.7° |
| C23 | C21 | C19 | N18 | 94.5° | 111.3° |
| C21 | C23 | H232 | H231 | 144.6° | 145.6° |
| C21 | C19 | O20 | N18 | 179.4° | 180.0° |
| C21 | C19 | N18 | C15 | 178.7° | 180.0° |
| C19 | C21 | C22 | H222 | 4.2° | 145.0° |
| C19 | C21 | C22 | H221 | 145.4° | 0.1° |
| C19 | C21 | C23 | H232 | 144.4° | 0.1° |
| C19 | C21 | C23 | H231 | 3.4° | 145.0° |
| C21 | C19 | N18 | H181 | 1.4° | 0.0° |
| O20 | C19 | N18 | C15 | 2.0° | 0.0° |
| O20 | C19 | C21 | H211 | 129.1° | 145.6° |
| O20 | C19 | N18 | H181 | 178.0° | 180.0° |
| C19 | N18 | C15 | H181 | 180.0° | 180.0° |
| C19 | N18 | C15 | C14 | 104.8° | 155.0° |
| C19 | N18 | C15 | C17 | 138.3° | 91.5° |
| C19 | N18 | C15 | H16 | 21.7° | 31.8° |
| N18 | C19 | C21 | H211 | 51.5° | 34.5° |
| N18 | C15 | C14 | C17 | 117.0° | 118.3° |
| N18 | C15 | C14 | H16 | 125.1° | 123.3° |
| N18 | C15 | C17 | H16 | 118.4° | 123.3° |
| N18 | C15 | C14 | C13 | 86.4° | 153.9° |
| N18 | C15 | C17 | N12 | 96.0° | 140.6° |
| N18 | C15 | C14 | H142 | 32.8° | 88.1° |
| N18 | C15 | C14 | H141 | 154.5° | 35.8° |
| N18 | C15 | C17 | H172 | 144.4° | 100.1° |
| N18 | C15 | C17 | H171 | 23.7° | 21.1° |
| C14 | C15 | C17 | H16 | 121.4° | 118.4° |
| C15 | C14 | C13 | H142 | 119.1° | 118.1° |
| C15 | C14 | C13 | H141 | 119.1° | 118.2° |
| C14 | C15 | C17 | N12 | 24.2° | 22.2° |
| C15 | C14 | C13 | N12 | 28.9° | 37.0° |
| C15 | C14 | H142 | H141 | 122.4° | 124.0° |
| C15 | C14 | C13 | H132 | 90.4° | 155.8° |
| C15 | C14 | C13 | H131 | 148.2° | 81.8° |
| C14 | C15 | C17 | H172 | 95.4° | 141.6° |
| C14 | C15 | C17 | H171 | 143.9° | 97.2° |
| C14 | C15 | N18 | H181 | 75.2° | 25.0° |
| C17 | C15 | C14 | C13 | 30.6° | 35.5° |
| C15 | C17 | N12 | H172 | 119.6° | 119.4° |
| C15 | C17 | N12 | H171 | 119.6° | 119.4° |
| C15 | C17 | N12 | C13 | 4.1° | 1.0° |
| C15 | C17 | N12 | C10 | 175.9° | 178.9° |
| C17 | C15 | C14 | H142 | 149.7° | 153.6° |
| C17 | C15 | C14 | H141 | 88.6° | 82.5° |
| C15 | C17 | H172 | H171 | 121.0° | 121.1° |
| C17 | C15 | N18 | H181 | 41.7° | 88.5° |
| C14 | C13 | N12 | C17 | 13.0° | 24.1° |
| C14 | C13 | N12 | H132 | 119.3° | 118.8° |
| C14 | C13 | N12 | H131 | 119.3° | 118.8° |
| C14 | C13 | N12 | C10 | 167.0° | 155.8° |
| C13 | C14 | H142 | H141 | 122.5° | 123.8° |
| C14 | C13 | H132 | H131 | 122.0° | 122.3° |
| C13 | C14 | C15 | H16 | 148.5° | 82.9° |
| C17 | N12 | C13 | C10 | 179.9° | 179.9° |
| C17 | N12 | C10 | O11 | 0.5° | 175.3° |
| C17 | N12 | C10 | C6 | 178.7° | 4.7° |
| C17 | N12 | C13 | H132 | 106.3° | 142.9° |
| C17 | N12 | C13 | H131 | 132.3° | 94.7° |
| N12 | C17 | C15 | H16 | 145.7° | 96.2° |
| N12 | C17 | H172 | H171 | 121.1° | 121.1° |
| C13 | N12 | C10 | O11 | 179.4° | 4.8° |
| C13 | N12 | C10 | C6 | 1.3° | 175.3° |
| N12 | C13 | C14 | H142 | 148.0° | 155.1° |
| N12 | C13 | C14 | H141 | 90.3° | 81.1° |
| N12 | C13 | H132 | H131 | 122.0° | 122.3° |
| C13 | N12 | C17 | H172 | 115.5° | 118.4° |
| C13 | N12 | C17 | H171 | 123.7° | 120.5° |
| N12 | C10 | O11 | C6 | 178.1° | 180.0° |
| N12 | C10 | C6 | C5 | 25.2° | 174.4° |
| N12 | C10 | C6 | N7 | 152.7° | 5.5° |
| C10 | N12 | C13 | H132 | 73.7° | 37.0° |
| C10 | N12 | C13 | H131 | 47.6° | 85.4° |
| C10 | N12 | C17 | H172 | 64.4° | 61.7° |
| C10 | N12 | C17 | H171 | 56.3° | 59.4° |
| O11 | C10 | C6 | C5 | 156.7° | 5.6° |
| O11 | C10 | C6 | N7 | 25.3° | 174.5° |
| C10 | C6 | C5 | N7 | 178.2° | 179.9° |
| C10 | C6 | C5 | C4 | 178.9° | 179.9° |
| C10 | C6 | N7 | N9 | 179.2° | 179.8° |
| C10 | C6 | C5 | H51 | 1.1° | 0.0° |
| C10 | C6 | N7 | H8 | 0.8° | 0.0° |
| C6 | C5 | C4 | H51 | 180.0° | 180.0° |
| C6 | C5 | C4 | C2 | 179.7° | 180.0° |
| C6 | C5 | C4 | N9 | 0.2° | 0.3° |
| C5 | C6 | N7 | N9 | 0.9° | 0.3° |
| C5 | C6 | N7 | H8 | 179.1° | 180.0° |
| C4 | C5 | C6 | N7 | 0.7° | 0.0° |
| C5 | C4 | C2 | N9 | 179.4° | 179.6° |
| C5 | C4 | N9 | N7 | 0.3° | 0.5° |
| C5 | C4 | C2 | C3 | 114.8° | 85.4° |
| C5 | C4 | C2 | C1 | 123.3° | 34.7° |
| C5 | C4 | C2 | H21 | 4.2° | 154.7° |
| C6 | N7 | N9 | C4 | 0.8° | 0.5° |
| C6 | N7 | N9 | H8 | 180.0° | 179.7° |
| N7 | C6 | C5 | H51 | 179.3° | 180.0° |
| C2 | C4 | N9 | N7 | 179.2° | 179.8° |
| C4 | C2 | C3 | C1 | 121.0° | 120.0° |
| C4 | C2 | C3 | H21 | 119.0° | 119.9° |
| C4 | C2 | C1 | H21 | 119.2° | 119.9° |
| C2 | C4 | C5 | H51 | 0.3° | 0.0° |
| C4 | C2 | C3 | H32 | 180.0° | 60.1° |
| C4 | C2 | C3 | H31 | 60.0° | 180.0° |
| C4 | C2 | C3 | H33 | 60.0° | 59.9° |
| C4 | C2 | C1 | H13 | 180.0° | 60.0° |
| C4 | C2 | C1 | H12 | 60.0° | 180.0° |
| C4 | C2 | C1 | H11 | 60.0° | 60.1° |
| N9 | C4 | C2 | C3 | 65.7° | 95.0° |
| N9 | C4 | C2 | C1 | 56.1° | 144.9° |
| N9 | C4 | C5 | H51 | 179.8° | 179.7° |
| N9 | C4 | C2 | H21 | 175.3° | 25.0° |
| C4 | N9 | N7 | H8 | 179.2° | 179.8° |
| C3 | C2 | C1 | H21 | 120.1° | 120.0° |
| C2 | C3 | H32 | H31 | 120.0° | 120.0° |
| C2 | C3 | H32 | H33 | 120.0° | 120.0° |
| C2 | C3 | H31 | H33 | 120.0° | 120.1° |
| C3 | C2 | C1 | H13 | 59.4° | 180.0° |
| C3 | C2 | C1 | H12 | 179.4° | 59.9° |
| C3 | C2 | C1 | H11 | 60.7° | 60.0° |
| C1 | C2 | C3 | H32 | 59.0° | 60.0° |
| C1 | C2 | C3 | H31 | 61.0° | 60.0° |
| C1 | C2 | C3 | H33 | 179.0° | 180.0° |
| C2 | C1 | H13 | H12 | 120.0° | 120.0° |
| C2 | C1 | H13 | H11 | 120.0° | 120.0° |
| C2 | C1 | H12 | H11 | 120.0° | 119.9° |
| H142 | C14 | C13 | H132 | 28.7° | 86.1° |
| H142 | C14 | C13 | H131 | 92.7° | 36.3° |
| H142 | C14 | C15 | H16 | 92.3° | 35.2° |
| H141 | C14 | C13 | H132 | 150.4° | 37.7° |
| H141 | C14 | C13 | H131 | 29.0° | 160.0° |
| H141 | C14 | C15 | H16 | 29.4° | 159.1° |
| H32 | C3 | H31 | H33 | 120.0° | 119.9° |
| H32 | C3 | C2 | H21 | 61.0° | 180.0° |
| H31 | C3 | C2 | H21 | 179.0° | 60.0° |
| H33 | C3 | C2 | H21 | 59.0° | 60.0° |
| H13 | C1 | H12 | H11 | 120.0° | 120.1° |
| H13 | C1 | C2 | H21 | 60.8° | 59.9° |
| H12 | C1 | C2 | H21 | 59.2° | 60.1° |
| H11 | C1 | C2 | H21 | 179.2° | 180.0° |
| H16 | C15 | C17 | H172 | 26.0° | 23.2° |
| H16 | C15 | C17 | H171 | 94.7° | 144.4° |
| H16 | C15 | N18 | H181 | 158.3° | 148.2° |
| H211 | C21 | C22 | H222 | 142.7° | 0.1° |
| H211 | C21 | C22 | H221 | 1.5° | 145.0° |
| H211 | C21 | C23 | H232 | 1.7° | 144.9° |
| H211 | C21 | C23 | H231 | 142.7° | 0.0° |
| H222 | C22 | C23 | H232 | 141.1° | 145.0° |
| H222 | C22 | C23 | H231 | 0.1° | 0.0° |
| H221 | C22 | C23 | H232 | 0.0° | 0.0° |
| H221 | C22 | C23 | H231 | 141.1° | 145.0° |
