514
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C19 | doub | 1.21Å | 1.24Å | |
| C2 | N4 | sing | 1.37Å | 1.39Å | |
| C2 | N12 | doub | 1.31Å | 1.47Å | |
| C2 | C15 | sing | 1.49Å | 1.48Å | |
| N3 | N4 | doub | 1.28Å | 1.19Å | |
| N3 | C14 | sing | 1.34Å | 1.39Å | |
| C5 | C6 | doub | 1.40Å | 1.44Å | Aromatic |
| C5 | C7 | sing | 1.40Å | 1.44Å | Aromatic |
| C5 | C8 | sing | 1.48Å | 1.41Å | |
| C6 | C9 | sing | 1.38Å | 1.42Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | C10 | doub | 1.38Å | 1.42Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | O11 | doub | 1.22Å | 1.23Å | |
| C8 | N12 | sing | 1.35Å | 1.36Å | |
| C9 | C13 | doub | 1.39Å | 1.42Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| C10 | C13 | sing | 1.38Å | 1.43Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | C15 | doub | 1.38Å | 1.30Å | |
| C14 | C18 | sing | 1.51Å | 1.48Å | |
| C15 | C16 | sing | 1.40Å | 1.47Å | |
| C16 | N17 | doub | 1.31Å | 1.49Å | |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| N17 | C18 | sing | 1.47Å | 1.50Å | |
| N17 | C19 | sing | 1.34Å | 1.37Å | |
| C18 | H181 | sing | 1.09Å | 1.12Å | |
| C18 | H182 | sing | 1.09Å | 1.12Å | |
| C19 | C20 | sing | 1.51Å | 1.53Å | |
| C20 | H201 | sing | 1.09Å | 1.12Å | |
| C20 | H202 | sing | 1.09Å | 1.11Å | |
| C20 | H203 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C19 | N17 | 121.8° | 120.0° |
| O1 | C19 | C20 | 118.8° | 120.0° |
| N4 | C2 | N12 | 124.5° | 127.5° |
| N4 | C2 | C15 | 103.4° | 105.0° |
| C2 | N4 | N3 | 112.2° | 109.9° |
| N12 | C2 | C15 | 132.0° | 127.5° |
| C2 | N12 | C8 | 125.9° | 120.0° |
| C2 | C15 | C14 | 103.8° | 104.2° |
| C2 | C15 | C16 | 139.9° | 146.2° |
| N4 | N3 | C14 | 110.2° | 112.6° |
| N3 | C14 | C15 | 110.3° | 108.3° |
| N3 | C14 | C18 | 138.0° | 146.5° |
| C6 | C5 | C7 | 118.6° | 119.7° |
| C6 | C5 | C8 | 121.4° | 120.1° |
| C5 | C6 | C9 | 120.6° | 119.8° |
| C5 | C6 | H6 | 119.7° | 120.1° |
| C7 | C5 | C8 | 120.0° | 120.1° |
| C5 | C7 | C10 | 120.4° | 119.8° |
| C5 | C7 | H7 | 119.8° | 120.1° |
| C5 | C8 | O11 | 118.0° | 120.0° |
| C5 | C8 | N12 | 119.3° | 120.0° |
| C9 | C6 | H6 | 119.7° | 120.0° |
| C6 | C9 | C13 | 120.1° | 120.1° |
| C6 | C9 | H9 | 120.0° | 120.0° |
| C10 | C7 | H7 | 119.8° | 120.1° |
| C7 | C10 | C13 | 120.1° | 120.2° |
| C7 | C10 | H10 | 119.9° | 120.0° |
| O11 | C8 | N12 | 122.6° | 120.0° |
| C13 | C9 | H9 | 119.9° | 119.9° |
| C9 | C13 | C10 | 120.1° | 120.3° |
| C9 | C13 | H13 | 120.0° | 119.8° |
| C13 | C10 | H10 | 119.9° | 119.9° |
| C10 | C13 | H13 | 119.9° | 119.8° |
| C15 | C14 | C18 | 111.7° | 105.3° |
| C14 | C15 | C16 | 116.2° | 109.6° |
| C14 | C18 | N17 | 100.0° | 104.9° |
| C14 | C18 | H181 | 115.9° | 110.3° |
| C14 | C18 | H182 | 115.9° | 110.4° |
| C15 | C16 | N17 | 98.4° | 112.1° |
| C15 | C16 | H16 | 130.8° | 124.0° |
| N17 | C16 | H16 | 130.8° | 124.0° |
| C16 | N17 | C18 | 113.6° | 108.2° |
| C16 | N17 | C19 | 122.5° | 125.9° |
| C18 | N17 | C19 | 123.8° | 125.8° |
| N17 | C18 | H181 | 115.8° | 110.7° |
| N17 | C18 | H182 | 115.8° | 110.1° |
| N17 | C19 | C20 | 119.4° | 120.0° |
| H181 | C18 | H182 | 94.6° | 110.3° |
| C19 | C20 | H201 | 118.7° | 109.5° |
| C19 | C20 | H202 | 108.9° | 109.5° |
| C19 | C20 | H203 | 108.9° | 109.4° |
| H201 | C20 | H202 | 108.9° | 109.5° |
| H201 | C20 | H203 | 108.9° | 109.5° |
| H202 | C20 | H203 | 101.2° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C19 | N17 | C16 | 179.6° | 0.1° |
| O1 | C19 | N17 | C18 | 0.2° | 180.0° |
| O1 | C19 | N17 | C20 | 179.6° | 179.9° |
| O1 | C19 | C20 | H201 | 180.0° | 89.9° |
| O1 | C19 | C20 | H202 | 54.7° | 150.0° |
| O1 | C19 | C20 | H203 | 54.7° | 30.1° |
| N4 | C2 | N12 | C15 | 179.8° | 179.7° |
| C2 | N4 | N3 | C14 | 0.1° | 0.4° |
| N4 | C2 | N12 | C8 | 179.8° | 173.1° |
| N4 | C2 | C15 | C14 | 0.1° | 0.0° |
| N4 | C2 | C15 | C16 | 179.8° | 179.9° |
| N12 | C2 | N4 | N3 | 180.0° | 180.0° |
| C2 | N12 | C8 | C5 | 179.9° | 175.0° |
| C2 | N12 | C8 | O11 | 0.2° | 5.1° |
| N12 | C2 | C15 | C14 | 179.9° | 179.8° |
| N12 | C2 | C15 | C16 | 0.1° | 0.2° |
| C15 | C2 | N4 | N3 | 0.1° | 0.2° |
| C2 | C15 | C14 | N3 | 0.0° | 0.3° |
| C15 | C2 | N12 | C8 | 0.4° | 6.7° |
| C2 | C15 | C14 | C16 | 179.9° | 179.9° |
| C2 | C15 | C14 | C18 | 179.9° | 180.0° |
| C2 | C15 | C16 | N17 | 179.6° | 179.9° |
| C2 | C15 | C16 | H16 | 0.4° | 0.1° |
| N4 | N3 | C14 | C15 | 0.1° | 0.5° |
| N4 | N3 | C14 | C18 | 179.8° | 180.0° |
| N3 | C14 | C15 | C18 | 179.9° | 179.7° |
| N3 | C14 | C15 | C16 | 179.9° | 179.8° |
| N3 | C14 | C18 | N17 | 179.6° | 179.6° |
| N3 | C14 | C18 | H181 | 55.1° | 61.2° |
| N3 | C14 | C18 | H182 | 54.3° | 61.0° |
| C6 | C5 | C7 | C8 | 179.8° | 179.8° |
| C5 | C6 | C9 | H6 | 180.0° | 179.9° |
| C6 | C5 | C7 | C10 | 0.0° | 0.0° |
| C6 | C5 | C7 | H7 | 180.0° | 179.9° |
| C6 | C5 | C8 | O11 | 133.6° | 0.0° |
| C6 | C5 | C8 | N12 | 46.3° | 180.0° |
| C5 | C6 | C9 | C13 | 0.0° | 0.0° |
| C5 | C6 | C9 | H9 | 180.0° | 180.0° |
| C7 | C5 | C6 | C9 | 0.0° | 0.0° |
| C7 | C5 | C6 | H6 | 180.0° | 179.9° |
| C5 | C7 | C10 | H7 | 180.0° | 179.9° |
| C7 | C5 | C8 | O11 | 46.1° | 179.7° |
| C7 | C5 | C8 | N12 | 134.0° | 0.2° |
| C5 | C7 | C10 | C13 | 0.0° | 0.1° |
| C5 | C7 | C10 | H10 | 180.0° | 180.0° |
| C8 | C5 | C6 | C9 | 179.8° | 179.7° |
| C8 | C5 | C6 | H6 | 0.2° | 0.3° |
| C8 | C5 | C7 | C10 | 179.8° | 179.7° |
| C8 | C5 | C7 | H7 | 0.2° | 0.2° |
| C5 | C8 | O11 | N12 | 179.9° | 179.9° |
| C6 | C9 | C13 | H9 | 180.0° | 180.0° |
| C6 | C9 | C13 | C10 | 0.0° | 0.0° |
| C6 | C9 | C13 | H13 | 180.0° | 180.0° |
| H6 | C6 | C9 | C13 | 180.0° | 179.9° |
| H6 | C6 | C9 | H9 | 0.0° | 0.1° |
| C7 | C10 | C13 | C9 | 0.0° | 0.1° |
| C7 | C10 | C13 | H10 | 180.0° | 180.0° |
| C7 | C10 | C13 | H13 | 180.0° | 180.0° |
| H7 | C7 | C10 | C13 | 180.0° | 180.0° |
| H7 | C7 | C10 | H10 | 0.0° | 0.1° |
| C9 | C13 | C10 | H13 | 180.0° | 180.0° |
| C9 | C13 | C10 | H10 | 180.0° | 180.0° |
| H9 | C9 | C13 | C10 | 180.0° | 180.0° |
| H9 | C9 | C13 | H13 | 0.0° | 0.0° |
| H10 | C10 | C13 | H13 | 0.0° | 0.0° |
| C14 | C15 | C16 | N17 | 0.2° | 0.0° |
| C14 | C15 | C16 | H16 | 179.8° | 180.0° |
| C15 | C14 | C18 | N17 | 0.2° | 0.0° |
| C15 | C14 | C18 | H181 | 125.1° | 119.3° |
| C15 | C14 | C18 | H182 | 125.5° | 118.5° |
| C18 | C14 | C15 | C16 | 0.0° | 0.1° |
| C14 | C18 | N17 | C16 | 0.4° | 0.0° |
| C14 | C18 | N17 | H181 | 125.3° | 119.0° |
| C14 | C18 | N17 | H182 | 125.3° | 118.8° |
| C14 | C18 | N17 | C19 | 179.4° | 180.0° |
| C14 | C18 | H181 | H182 | 121.7° | 122.3° |
| C15 | C16 | N17 | H16 | 180.0° | 180.0° |
| C15 | C16 | N17 | C18 | 0.4° | 0.0° |
| C15 | C16 | N17 | C19 | 179.4° | 179.9° |
| C16 | N17 | C18 | C19 | 179.8° | 179.9° |
| C16 | N17 | C18 | H181 | 124.9° | 119.0° |
| C16 | N17 | C18 | H182 | 125.7° | 118.7° |
| C16 | N17 | C19 | C20 | 0.0° | 180.0° |
| H16 | C16 | N17 | C18 | 179.6° | 180.0° |
| H16 | C16 | N17 | C19 | 0.6° | 0.0° |
| N17 | C18 | H181 | H182 | 121.6° | 122.1° |
| C18 | N17 | C19 | C20 | 179.8° | 0.1° |
| C19 | N17 | C18 | H181 | 55.3° | 61.1° |
| C19 | N17 | C18 | H182 | 54.1° | 61.2° |
| N17 | C19 | C20 | H201 | 0.4° | 90.0° |
| N17 | C19 | C20 | H202 | 125.6° | 30.1° |
| N17 | C19 | C20 | H203 | 124.9° | 150.0° |
| C19 | C20 | H201 | H202 | 125.3° | 120.1° |
| C19 | C20 | H201 | H203 | 125.3° | 120.0° |
| C19 | C20 | H202 | H203 | 114.6° | 120.0° |
| H201 | C20 | H202 | H203 | 114.6° | 120.0° |
