D8H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N02 | C02 | sing | 1.39Å | 1.36Å | |
| C02 | C03 | sing | 1.39Å | 1.40Å | Aromatic |
| C02 | N01 | doub | 1.32Å | 1.35Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C07 | sing | 1.51Å | 1.51Å | |
| C04 | C05 | sing | 1.39Å | 1.39Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
| N01 | C06 | sing | 1.32Å | 1.35Å | Aromatic |
| C06 | C08 | sing | 1.51Å | 1.51Å | |
| C08 | C09 | sing | 1.53Å | 1.52Å | |
| C09 | C13 | sing | 1.51Å | 1.51Å | |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | N11 | doub | 1.32Å | 1.34Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | N17 | sing | 1.40Å | 1.35Å | |
| C16 | N11 | sing | 1.32Å | 1.34Å | Aromatic |
| N17 | C18 | sing | 1.47Å | 1.45Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C20 | O21 | sing | 1.43Å | 1.43Å | |
| O21 | C22 | sing | 1.43Å | 1.43Å | |
| N02 | H021 | sing | 0.97Å | 1.00Å | |
| N02 | H022 | sing | 0.97Å | 1.00Å | |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C07 | H073 | sing | 1.09Å | 1.10Å | |
| C05 | H05 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| N17 | H17 | sing | 0.97Å | 1.00Å | |
| 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 | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H223 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N02 | C02 | C03 | 120.1° | 119.7° |
| N02 | C02 | N01 | 120.0° | 119.7° |
| C02 | N02 | H021 | 109.5° | 120.0° |
| C02 | N02 | H022 | 109.5° | 120.0° |
| C03 | C02 | N01 | 119.9° | 120.6° |
| C02 | C03 | C04 | 119.7° | 119.1° |
| C02 | C03 | H03 | 120.2° | 120.5° |
| C02 | N01 | C06 | 121.0° | 121.6° |
| C03 | C04 | C07 | 121.2° | 120.8° |
| C03 | C04 | C05 | 118.8° | 118.5° |
| C04 | C03 | H03 | 120.1° | 120.4° |
| C07 | C04 | C05 | 120.0° | 120.7° |
| C04 | C07 | H071 | 109.5° | 109.4° |
| C04 | C07 | H072 | 109.5° | 109.5° |
| C04 | C07 | H073 | 109.5° | 109.5° |
| C04 | C05 | C06 | 120.0° | 119.3° |
| C04 | C05 | H05 | 120.0° | 120.4° |
| C05 | C06 | N01 | 120.6° | 120.9° |
| C05 | C06 | C08 | 118.5° | 119.6° |
| C06 | C05 | H05 | 120.0° | 120.3° |
| N01 | C06 | C08 | 120.9° | 119.6° |
| C06 | C08 | C09 | 107.8° | 109.5° |
| C06 | C08 | H081 | 109.9° | 109.5° |
| C06 | C08 | H082 | 109.9° | 109.5° |
| C08 | C09 | C13 | 110.0° | 109.5° |
| C09 | C08 | H081 | 109.9° | 109.4° |
| C09 | C08 | H082 | 109.9° | 109.4° |
| C08 | C09 | H091 | 109.3° | 109.5° |
| C08 | C09 | H092 | 109.3° | 109.5° |
| C09 | C13 | C12 | 118.8° | 120.4° |
| C09 | C13 | C14 | 121.4° | 120.4° |
| C13 | C09 | H091 | 109.3° | 109.5° |
| C13 | C09 | H092 | 109.3° | 109.5° |
| C12 | C13 | C14 | 119.8° | 119.2° |
| C13 | C12 | N11 | 121.1° | 120.9° |
| C13 | C12 | H12 | 119.5° | 119.5° |
| C13 | C14 | C15 | 117.8° | 118.3° |
| C13 | C14 | H14 | 121.1° | 120.9° |
| C12 | N11 | C16 | 120.0° | 121.8° |
| N11 | C12 | H12 | 119.4° | 119.5° |
| C14 | C15 | C16 | 119.5° | 119.1° |
| C14 | C15 | N17 | 121.7° | 120.5° |
| C15 | C14 | H14 | 121.1° | 120.8° |
| C16 | C15 | N17 | 118.8° | 120.5° |
| C15 | C16 | N11 | 121.8° | 120.6° |
| C15 | C16 | H16 | 119.1° | 119.7° |
| C15 | N17 | C18 | 119.0° | 120.0° |
| C15 | N17 | H17 | 107.0° | 120.0° |
| N11 | C16 | H16 | 119.1° | 119.7° |
| N17 | C18 | C19 | 115.3° | 109.5° |
| C18 | N17 | H17 | 107.0° | 120.0° |
| N17 | C18 | H181 | 108.0° | 109.5° |
| N17 | C18 | H182 | 108.0° | 109.4° |
| C18 | C19 | C20 | 109.7° | 109.5° |
| C19 | C18 | H181 | 108.0° | 109.5° |
| C19 | C18 | H182 | 108.0° | 109.5° |
| C18 | C19 | H191 | 109.4° | 109.5° |
| C18 | C19 | H192 | 109.4° | 109.5° |
| C19 | C20 | O21 | 112.5° | 109.5° |
| C20 | C19 | H191 | 109.4° | 109.5° |
| C20 | C19 | H192 | 109.4° | 109.5° |
| C19 | C20 | H201 | 108.7° | 109.4° |
| C19 | C20 | H202 | 108.7° | 109.4° |
| C20 | O21 | C22 | 113.7° | 114.0° |
| O21 | C20 | H201 | 108.7° | 109.4° |
| O21 | C20 | H202 | 108.7° | 109.5° |
| O21 | C22 | H221 | 109.5° | 109.5° |
| O21 | C22 | H222 | 109.5° | 109.5° |
| O21 | C22 | H223 | 109.4° | 109.5° |
| H021 | N02 | H022 | 109.4° | 120.0° |
| H071 | C07 | H072 | 109.5° | 109.4° |
| H071 | C07 | H073 | 109.5° | 109.5° |
| H072 | C07 | H073 | 109.5° | 109.5° |
| H081 | C08 | H082 | 109.5° | 109.5° |
| H091 | C09 | H092 | 109.5° | 109.4° |
| H181 | C18 | H182 | 109.5° | 109.5° |
| H191 | C19 | H192 | 109.5° | 109.4° |
| H201 | C20 | H202 | 109.5° | 109.6° |
| H221 | C22 | H222 | 109.4° | 109.5° |
| H221 | C22 | H223 | 109.5° | 109.5° |
| H222 | C22 | H223 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N02 | C02 | C03 | N01 | 179.5° | 179.7° |
| N02 | C02 | C03 | C04 | 179.3° | 180.0° |
| N02 | C02 | N01 | C06 | 179.8° | 179.7° |
| C02 | N02 | H021 | H022 | 120.0° | 179.8° |
| N02 | C02 | C03 | H03 | 0.7° | 0.0° |
| C02 | C03 | C04 | H03 | 180.0° | 179.9° |
| C02 | C03 | C04 | C07 | 179.8° | 180.0° |
| C02 | C03 | C04 | C05 | 0.8° | 0.0° |
| C03 | C02 | N01 | C06 | 0.7° | 0.6° |
| C03 | C02 | N02 | H021 | 179.5° | 0.0° |
| C03 | C02 | N02 | H022 | 59.5° | 179.8° |
| N01 | C02 | C03 | C04 | 0.2° | 0.3° |
| C02 | N01 | C06 | C05 | 1.0° | 0.6° |
| C02 | N01 | C06 | C08 | 180.0° | 179.7° |
| N01 | C02 | N02 | H021 | 0.0° | 179.7° |
| N01 | C02 | N02 | H022 | 120.0° | 0.5° |
| N01 | C02 | C03 | H03 | 179.8° | 179.7° |
| C03 | C04 | C07 | C05 | 179.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.5° | 0.0° |
| C03 | C04 | C07 | H071 | 90.5° | 90.0° |
| C03 | C04 | C07 | H072 | 149.5° | 150.0° |
| C03 | C04 | C07 | H073 | 29.5° | 30.0° |
| C03 | C04 | C05 | H05 | 179.5° | 180.0° |
| C07 | C04 | C05 | C06 | 179.5° | 180.0° |
| C07 | C04 | C03 | H03 | 0.2° | 0.1° |
| C04 | C07 | H071 | H072 | 120.0° | 120.0° |
| C04 | C07 | H071 | H073 | 120.0° | 120.0° |
| C04 | C07 | H072 | H073 | 120.0° | 120.1° |
| C07 | C04 | C05 | H05 | 0.5° | 0.0° |
| C04 | C05 | C06 | H05 | 180.0° | 180.0° |
| C04 | C05 | C06 | N01 | 0.4° | 0.3° |
| C04 | C05 | C06 | C08 | 179.4° | 180.0° |
| C05 | C04 | C03 | H03 | 179.2° | 180.0° |
| C05 | C04 | C07 | H071 | 90.5° | 90.0° |
| C05 | C04 | C07 | H072 | 29.5° | 30.0° |
| C05 | C04 | C07 | H073 | 149.5° | 150.0° |
| C05 | C06 | N01 | C08 | 179.0° | 179.7° |
| C05 | C06 | C08 | C09 | 93.0° | 125.0° |
| C05 | C06 | C08 | H081 | 147.2° | 115.0° |
| C05 | C06 | C08 | H082 | 26.7° | 5.0° |
| N01 | C06 | C08 | C09 | 86.0° | 54.7° |
| N01 | C06 | C05 | H05 | 179.6° | 179.7° |
| N01 | C06 | C08 | H081 | 33.8° | 65.3° |
| N01 | C06 | C08 | H082 | 154.3° | 174.7° |
| C06 | C08 | C09 | H081 | 119.7° | 120.0° |
| C06 | C08 | C09 | H082 | 119.7° | 120.1° |
| C06 | C08 | C09 | C13 | 176.6° | 180.0° |
| C08 | C06 | C05 | H05 | 0.6° | 0.0° |
| C06 | C08 | H081 | H082 | 120.8° | 120.1° |
| C06 | C08 | C09 | H091 | 63.3° | 60.0° |
| C06 | C08 | C09 | H092 | 56.6° | 60.0° |
| C08 | C09 | C13 | H091 | 120.1° | 120.0° |
| C08 | C09 | C13 | H092 | 120.1° | 120.0° |
| C08 | C09 | C13 | C12 | 144.7° | 90.0° |
| C08 | C09 | C13 | C14 | 34.6° | 90.3° |
| C09 | C08 | H081 | H082 | 120.8° | 119.9° |
| C08 | C09 | H091 | H092 | 119.8° | 120.0° |
| C09 | C13 | C12 | C14 | 179.3° | 179.6° |
| C09 | C13 | C12 | N11 | 179.7° | 180.0° |
| C09 | C13 | C14 | C15 | 179.5° | 180.0° |
| C13 | C09 | C08 | H081 | 56.9° | 59.9° |
| C13 | C09 | C08 | H082 | 63.6° | 60.0° |
| C13 | C09 | H091 | H092 | 119.7° | 120.0° |
| C09 | C13 | C12 | H12 | 0.4° | 0.1° |
| C09 | C13 | C14 | H14 | 0.5° | 0.1° |
| C13 | C12 | N11 | H12 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.2° | 0.4° |
| C13 | C12 | N11 | C16 | 0.1° | 0.0° |
| C12 | C13 | C09 | H091 | 95.2° | 30.0° |
| C12 | C13 | C09 | H092 | 24.6° | 150.0° |
| C12 | C13 | C14 | H14 | 179.8° | 179.7° |
| C14 | C13 | C12 | N11 | 0.4° | 0.3° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.4° | 0.1° |
| C13 | C14 | C15 | N17 | 179.6° | 180.0° |
| C14 | C13 | C09 | H091 | 85.5° | 149.6° |
| C14 | C13 | C09 | H092 | 154.6° | 29.7° |
| C14 | C13 | C12 | H12 | 179.6° | 179.7° |
| C12 | N11 | C16 | C15 | 0.7° | 0.3° |
| C12 | N11 | C16 | H16 | 179.3° | 180.0° |
| C14 | C15 | C16 | N17 | 179.3° | 179.9° |
| C14 | C15 | C16 | N11 | 0.9° | 0.2° |
| C14 | C15 | N17 | C18 | 168.8° | 180.0° |
| C14 | C15 | C16 | H16 | 179.1° | 179.9° |
| C14 | C15 | N17 | H17 | 47.4° | 0.1° |
| C15 | C16 | N11 | H16 | 180.0° | 179.7° |
| C16 | C15 | N17 | C18 | 12.0° | 0.1° |
| C16 | C15 | C14 | H14 | 179.6° | 180.0° |
| C16 | C15 | N17 | H17 | 133.3° | 180.0° |
| N17 | C15 | C16 | N11 | 179.9° | 179.6° |
| C15 | N17 | C18 | H17 | 121.3° | 179.9° |
| C15 | N17 | C18 | C19 | 112.6° | 180.0° |
| N17 | C15 | C14 | H14 | 0.4° | 0.1° |
| N17 | C15 | C16 | H16 | 0.1° | 0.1° |
| C15 | N17 | C18 | H181 | 8.3° | 59.9° |
| C15 | N17 | C18 | H182 | 126.6° | 60.0° |
| C16 | N11 | C12 | H12 | 179.9° | 179.9° |
| N17 | C18 | C19 | H181 | 120.9° | 120.0° |
| N17 | C18 | C19 | H182 | 120.8° | 120.0° |
| N17 | C18 | C19 | C20 | 126.2° | 180.0° |
| N17 | C18 | H181 | H182 | 117.3° | 119.9° |
| N17 | C18 | C19 | H191 | 6.2° | 60.0° |
| N17 | C18 | C19 | H192 | 113.7° | 60.0° |
| C18 | C19 | C20 | H191 | 120.1° | 120.0° |
| C18 | C19 | C20 | H192 | 120.0° | 120.0° |
| C18 | C19 | C20 | O21 | 134.8° | 180.0° |
| C19 | C18 | N17 | H17 | 126.1° | 0.1° |
| C19 | C18 | H181 | H182 | 117.4° | 120.0° |
| C18 | C19 | H191 | H192 | 119.9° | 120.0° |
| C18 | C19 | C20 | H201 | 14.3° | 60.0° |
| C18 | C19 | C20 | H202 | 104.8° | 60.0° |
| C19 | C20 | O21 | H201 | 120.4° | 119.9° |
| C19 | C20 | O21 | H202 | 120.5° | 120.0° |
| C19 | C20 | O21 | C22 | 48.9° | 180.0° |
| C20 | C19 | C18 | H181 | 112.9° | 60.0° |
| C20 | C19 | C18 | H182 | 5.4° | 60.0° |
| C20 | C19 | H191 | H192 | 119.9° | 120.0° |
| C19 | C20 | H201 | H202 | 118.6° | 120.0° |
| O21 | C20 | C19 | H191 | 105.2° | 60.0° |
| O21 | C20 | C19 | H192 | 14.8° | 60.0° |
| O21 | C20 | H201 | H202 | 118.6° | 120.1° |
| C20 | O21 | C22 | H221 | 180.0° | 180.0° |
| C20 | O21 | C22 | H222 | 60.0° | 60.0° |
| C20 | O21 | C22 | H223 | 60.0° | 60.0° |
| C22 | O21 | C20 | H201 | 71.6° | 60.1° |
| C22 | O21 | C20 | H202 | 169.3° | 60.0° |
| O21 | C22 | H221 | H222 | 120.0° | 120.0° |
| O21 | C22 | H221 | H223 | 120.0° | 120.0° |
| O21 | C22 | H222 | H223 | 120.0° | 120.0° |
| H071 | C07 | H072 | H073 | 120.0° | 120.0° |
| H081 | C08 | C09 | H091 | 177.0° | 180.0° |
| H081 | C08 | C09 | H092 | 63.2° | 60.0° |
| H082 | C08 | C09 | H091 | 56.4° | 60.1° |
| H082 | C08 | C09 | H092 | 176.3° | 180.0° |
| H17 | N17 | C18 | H181 | 113.0° | 120.0° |
| H17 | N17 | C18 | H182 | 5.2° | 120.1° |
| H181 | C18 | C19 | H191 | 127.0° | 180.0° |
| H181 | C18 | C19 | H192 | 7.1° | 60.0° |
| H182 | C18 | C19 | H191 | 114.7° | 60.0° |
| H182 | C18 | C19 | H192 | 125.4° | 180.0° |
| H191 | C19 | C20 | H201 | 134.4° | 179.9° |
| H191 | C19 | C20 | H202 | 15.3° | 60.0° |
| H192 | C19 | C20 | H201 | 105.7° | 60.0° |
| H192 | C19 | C20 | H202 | 135.2° | 180.0° |
| H221 | C22 | H222 | H223 | 120.0° | 120.0° |
