SKO
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 | 1.39Å | Aromatic |
| C02 | N01 | doub | 1.32Å | 1.36Å | 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 | 1.40Å | Aromatic |
| N01 | C06 | sing | 1.32Å | 1.35Å | Aromatic |
| C06 | C08 | sing | 1.51Å | 1.51Å | |
| C08 | C09 | sing | 1.53Å | 1.53Å | |
| C09 | C12 | sing | 1.51Å | 1.51Å | |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | N11 | doub | 1.32Å | 1.35Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| N11 | C16 | sing | 1.32Å | 1.34Å | Aromatic |
| C16 | N17 | sing | 1.39Å | 1.40Å | |
| N17 | C17 | sing | 1.46Å | 1.46Å | |
| N17 | C18 | sing | 1.46Å | 1.46Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C19 | N20 | sing | 1.47Å | 1.48Å | |
| N20 | C21 | sing | 1.47Å | 1.48Å | |
| 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 | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H173 | sing | 1.09Å | 1.10Å | |
| 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 | |
| N20 | H20 | sing | 1.01Å | 1.00Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H213 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N02 | C02 | C03 | 120.8° | 119.7° |
| N02 | C02 | N01 | 118.3° | 119.7° |
| C02 | N02 | H021 | 109.5° | 120.0° |
| C02 | N02 | H022 | 109.4° | 119.9° |
| C03 | C02 | N01 | 120.9° | 120.6° |
| C02 | C03 | C04 | 119.0° | 119.1° |
| C02 | C03 | H03 | 120.5° | 120.4° |
| C02 | N01 | C06 | 120.8° | 121.6° |
| C03 | C04 | C07 | 120.5° | 120.7° |
| C03 | C04 | C05 | 119.4° | 118.5° |
| C04 | C03 | H03 | 120.5° | 120.4° |
| C07 | C04 | C05 | 120.1° | 120.8° |
| C04 | C07 | H071 | 109.5° | 109.5° |
| C04 | C07 | H072 | 109.4° | 109.5° |
| C04 | C07 | H073 | 109.5° | 109.5° |
| C04 | C05 | C06 | 119.7° | 119.3° |
| C04 | C05 | H05 | 120.2° | 120.3° |
| C05 | C06 | N01 | 120.3° | 120.9° |
| C05 | C06 | C08 | 121.2° | 119.6° |
| C06 | C05 | H05 | 120.1° | 120.3° |
| N01 | C06 | C08 | 118.6° | 119.6° |
| C06 | C08 | C09 | 107.9° | 109.5° |
| C06 | C08 | H081 | 109.9° | 109.5° |
| C06 | C08 | H082 | 109.9° | 109.4° |
| C08 | C09 | C12 | 107.2° | 109.5° |
| C09 | C08 | H081 | 109.9° | 109.5° |
| C09 | C08 | H082 | 109.8° | 109.5° |
| C08 | C09 | H091 | 110.0° | 109.5° |
| C08 | C09 | H092 | 110.0° | 109.4° |
| C09 | C12 | C13 | 120.8° | 119.5° |
| C09 | C12 | N11 | 118.4° | 119.6° |
| C12 | C09 | H091 | 110.1° | 109.5° |
| C12 | C09 | H092 | 110.1° | 109.5° |
| C13 | C12 | N11 | 120.8° | 120.9° |
| C12 | C13 | C14 | 120.3° | 119.3° |
| C12 | C13 | H13 | 119.8° | 120.4° |
| C12 | N11 | C16 | 120.2° | 121.6° |
| C13 | C14 | C15 | 117.2° | 118.5° |
| C14 | C13 | H13 | 119.8° | 120.4° |
| C13 | C14 | H14 | 121.4° | 120.7° |
| C14 | C15 | C16 | 121.1° | 119.1° |
| C15 | C14 | H14 | 121.4° | 120.8° |
| C14 | C15 | H15 | 119.5° | 120.5° |
| C15 | C16 | N11 | 120.4° | 120.6° |
| C15 | C16 | N17 | 119.6° | 119.7° |
| C16 | C15 | H15 | 119.5° | 120.5° |
| N11 | C16 | N17 | 120.0° | 119.7° |
| C16 | N17 | C17 | 118.9° | 120.0° |
| C16 | N17 | C18 | 120.4° | 120.0° |
| C17 | N17 | C18 | 120.7° | 120.0° |
| N17 | C17 | H171 | 109.5° | 109.5° |
| N17 | C17 | H172 | 109.5° | 109.5° |
| N17 | C17 | H173 | 109.5° | 109.5° |
| N17 | C18 | C19 | 108.0° | 109.5° |
| N17 | C18 | H181 | 109.8° | 109.5° |
| N17 | C18 | H182 | 109.8° | 109.5° |
| C18 | C19 | N20 | 110.2° | 109.5° |
| C19 | C18 | H181 | 109.9° | 109.4° |
| C19 | C18 | H182 | 109.8° | 109.5° |
| C18 | C19 | H191 | 109.3° | 109.5° |
| C18 | C19 | H192 | 109.3° | 109.5° |
| C19 | N20 | C21 | 109.5° | 111.0° |
| N20 | C19 | H191 | 109.3° | 109.4° |
| N20 | C19 | H192 | 109.3° | 109.4° |
| C19 | N20 | H20 | 109.5° | 111.0° |
| C21 | N20 | H20 | 109.5° | 111.0° |
| N20 | C21 | H211 | 109.5° | 109.4° |
| N20 | C21 | H212 | 109.4° | 109.5° |
| N20 | C21 | H213 | 109.5° | 109.4° |
| H021 | N02 | H022 | 109.5° | 120.1° |
| H071 | C07 | H072 | 109.5° | 109.4° |
| H071 | C07 | H073 | 109.5° | 109.4° |
| H072 | C07 | H073 | 109.5° | 109.5° |
| H081 | C08 | H082 | 109.5° | 109.5° |
| H091 | C09 | H092 | 109.5° | 109.5° |
| H171 | C17 | H172 | 109.5° | 109.4° |
| H171 | C17 | H173 | 109.5° | 109.4° |
| H172 | C17 | H173 | 109.5° | 109.4° |
| H181 | C18 | H182 | 109.5° | 109.4° |
| H191 | C19 | H192 | 109.5° | 109.5° |
| H211 | C21 | H212 | 109.5° | 109.5° |
| H211 | C21 | H213 | 109.5° | 109.5° |
| H212 | C21 | H213 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N02 | C02 | C03 | N01 | 179.7° | 179.7° |
| N02 | C02 | C03 | C04 | 179.9° | 180.0° |
| N02 | C02 | N01 | C06 | 178.9° | 179.7° |
| C02 | N02 | H021 | H022 | 120.0° | 179.7° |
| N02 | C02 | C03 | H03 | 0.1° | 0.0° |
| C02 | C03 | C04 | H03 | 180.0° | 180.0° |
| C02 | C03 | C04 | C07 | 179.8° | 179.9° |
| C02 | C03 | C04 | C05 | 1.0° | 0.0° |
| C03 | C02 | N01 | C06 | 1.4° | 0.5° |
| C03 | C02 | N02 | H021 | 179.7° | 0.0° |
| C03 | C02 | N02 | H022 | 60.3° | 179.7° |
| N01 | C02 | C03 | C04 | 0.4° | 0.3° |
| C02 | N01 | C06 | C05 | 1.0° | 0.6° |
| C02 | N01 | C06 | C08 | 179.6° | 179.7° |
| N01 | C02 | N02 | H021 | 0.0° | 179.7° |
| N01 | C02 | N02 | H022 | 120.0° | 0.6° |
| N01 | C02 | C03 | H03 | 179.6° | 179.7° |
| C03 | C04 | C07 | C05 | 179.3° | 180.0° |
| C03 | C04 | C05 | C06 | 1.3° | 0.0° |
| C03 | C04 | C07 | H071 | 89.6° | 90.0° |
| C03 | C04 | C07 | H072 | 150.4° | 150.0° |
| C03 | C04 | C07 | H073 | 30.4° | 30.0° |
| C03 | C04 | C05 | H05 | 178.7° | 180.0° |
| C07 | C04 | C05 | C06 | 179.4° | 180.0° |
| C07 | C04 | C03 | H03 | 0.2° | 0.0° |
| C04 | C07 | H071 | H072 | 120.0° | 120.0° |
| C04 | C07 | H071 | H073 | 120.0° | 120.0° |
| C04 | C07 | H072 | H073 | 120.0° | 120.0° |
| C07 | C04 | C05 | H05 | 0.6° | 0.1° |
| C04 | C05 | C06 | H05 | 180.0° | 180.0° |
| C04 | C05 | C06 | N01 | 0.3° | 0.3° |
| C04 | C05 | C06 | C08 | 179.1° | 179.9° |
| C05 | C04 | C03 | H03 | 179.1° | 180.0° |
| C05 | C04 | C07 | H071 | 89.6° | 89.9° |
| C05 | C04 | C07 | H072 | 30.4° | 30.0° |
| C05 | C04 | C07 | H073 | 150.4° | 150.1° |
| C05 | C06 | N01 | C08 | 179.4° | 179.8° |
| C05 | C06 | C08 | C09 | 98.9° | 125.0° |
| C05 | C06 | C08 | H081 | 20.9° | 115.0° |
| C05 | C06 | C08 | H082 | 141.4° | 5.0° |
| N01 | C06 | C08 | C09 | 80.6° | 54.8° |
| N01 | C06 | C05 | H05 | 179.6° | 179.7° |
| N01 | C06 | C08 | H081 | 159.7° | 65.3° |
| N01 | C06 | C08 | H082 | 39.2° | 174.8° |
| C06 | C08 | C09 | H081 | 119.8° | 120.0° |
| C06 | C08 | C09 | H082 | 119.8° | 119.9° |
| C06 | C08 | C09 | C12 | 86.1° | NaN° |
| C08 | C06 | C05 | H05 | 1.0° | 0.0° |
| C06 | C08 | H081 | H082 | 120.7° | 119.9° |
| C06 | C08 | C09 | H091 | 154.3° | 59.9° |
| C06 | C08 | C09 | H092 | 33.5° | 60.0° |
| C08 | C09 | C12 | H091 | 119.6° | 120.1° |
| C08 | C09 | C12 | H092 | 119.6° | 119.9° |
| C08 | C09 | C12 | C13 | 81.3° | 125.0° |
| C08 | C09 | C12 | N11 | 98.0° | 55.2° |
| C09 | C08 | H081 | H082 | 120.7° | 120.1° |
| C08 | C09 | H091 | H092 | 121.1° | 119.9° |
| C09 | C12 | C13 | N11 | 179.2° | 179.7° |
| C09 | C12 | C13 | C14 | 178.1° | 180.0° |
| C09 | C12 | N11 | C16 | 178.5° | 179.8° |
| C12 | C09 | C08 | H081 | 33.7° | 60.0° |
| C12 | C09 | C08 | H082 | 154.2° | 60.1° |
| C12 | C09 | H091 | H092 | 121.1° | 120.0° |
| C09 | C12 | C13 | H13 | 1.9° | 0.1° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.1° | 0.0° |
| C13 | C12 | N11 | C16 | 0.8° | 0.5° |
| C13 | C12 | C09 | H091 | 159.1° | 5.0° |
| C13 | C12 | C09 | H092 | 38.4° | 115.0° |
| C12 | C13 | C14 | H14 | 179.9° | 180.0° |
| N11 | C12 | C13 | C14 | 1.1° | 0.2° |
| C12 | N11 | C16 | C15 | 0.7° | 0.5° |
| C12 | N11 | C16 | N17 | 179.2° | 179.7° |
| N11 | C12 | C09 | H091 | 21.7° | 175.3° |
| N11 | C12 | C09 | H092 | 142.4° | 64.7° |
| N11 | C12 | C13 | H13 | 178.9° | 179.8° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 1.6° | 0.0° |
| C13 | C14 | C15 | H15 | 178.4° | 180.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | N11 | 1.9° | 0.3° |
| C14 | C15 | C16 | N17 | 178.0° | 180.0° |
| C15 | C14 | C13 | H13 | 179.9° | 179.9° |
| C15 | C16 | N11 | N17 | 179.9° | 179.7° |
| C15 | C16 | N17 | C17 | 16.1° | 5.0° |
| C15 | C16 | N17 | C18 | 161.9° | 175.0° |
| C16 | C15 | C14 | H14 | 178.4° | 179.9° |
| N11 | C16 | N17 | C17 | 164.0° | 174.8° |
| N11 | C16 | N17 | C18 | 18.0° | 5.2° |
| N11 | C16 | C15 | H15 | 178.0° | 179.8° |
| C16 | N17 | C17 | C18 | 178.1° | 180.0° |
| C16 | N17 | C18 | C19 | 98.3° | 90.0° |
| N17 | C16 | C15 | H15 | 2.0° | 0.0° |
| C16 | N17 | C17 | H171 | 180.0° | 90.0° |
| C16 | N17 | C17 | H172 | 60.0° | 150.0° |
| C16 | N17 | C17 | H173 | 60.0° | 30.0° |
| C16 | N17 | C18 | H181 | 141.9° | 150.0° |
| C16 | N17 | C18 | H182 | 21.4° | 30.0° |
| C17 | N17 | C18 | C19 | 79.7° | 90.0° |
| N17 | C17 | H171 | H172 | 120.0° | 120.0° |
| N17 | C17 | H171 | H173 | 120.0° | 120.1° |
| N17 | C17 | H172 | H173 | 120.0° | 120.1° |
| C17 | N17 | C18 | H181 | 40.1° | 30.0° |
| C17 | N17 | C18 | H182 | 160.5° | 150.0° |
| N17 | C18 | C19 | H181 | 119.8° | 120.0° |
| N17 | C18 | C19 | H182 | 119.8° | 120.0° |
| N17 | C18 | C19 | N20 | 62.4° | 180.0° |
| C18 | N17 | C17 | H171 | 1.9° | 90.0° |
| C18 | N17 | C17 | H172 | 118.1° | 30.0° |
| C18 | N17 | C17 | H173 | 121.9° | 150.0° |
| N17 | C18 | H181 | H182 | 120.7° | 120.0° |
| N17 | C18 | C19 | H191 | 57.7° | 60.0° |
| N17 | C18 | C19 | H192 | 177.5° | 60.0° |
| C18 | C19 | N20 | H191 | 120.1° | 120.0° |
| C18 | C19 | N20 | H192 | 120.1° | 120.1° |
| C18 | C19 | N20 | C21 | 158.6° | 180.0° |
| C19 | C18 | H181 | H182 | 120.7° | 120.0° |
| C18 | C19 | H191 | H192 | 119.6° | 120.1° |
| C18 | C19 | N20 | H20 | 38.6° | 56.0° |
| C19 | N20 | C21 | H20 | 120.0° | 123.9° |
| N20 | C19 | C18 | H181 | 177.8° | 60.0° |
| N20 | C19 | C18 | H182 | 57.3° | 60.0° |
| N20 | C19 | H191 | H192 | 119.7° | 119.9° |
| C19 | N20 | C21 | H211 | 180.0° | 60.1° |
| C19 | N20 | C21 | H212 | 60.0° | 60.0° |
| C19 | N20 | C21 | H213 | 60.0° | 180.0° |
| C21 | N20 | C19 | H191 | 81.3° | 60.0° |
| C21 | N20 | C19 | H192 | 38.5° | 59.9° |
| N20 | C21 | H211 | H212 | 120.0° | 120.0° |
| N20 | C21 | H211 | H213 | 120.0° | 119.9° |
| N20 | C21 | H212 | H213 | 120.0° | 120.0° |
| H071 | C07 | H072 | H073 | 120.0° | 119.9° |
| H081 | C08 | C09 | H091 | 86.0° | 180.0° |
| H081 | C08 | C09 | H092 | 153.3° | 60.0° |
| H082 | C08 | C09 | H091 | 34.5° | 60.0° |
| H082 | C08 | C09 | H092 | 86.2° | 180.0° |
| H13 | C13 | C14 | H14 | 0.1° | 0.0° |
| H14 | C14 | C15 | H15 | 1.6° | 0.0° |
| H171 | C17 | H172 | H173 | 120.0° | 119.9° |
| H181 | C18 | C19 | H191 | 62.1° | 179.9° |
| H181 | C18 | C19 | H192 | 57.7° | 60.0° |
| H182 | C18 | C19 | H191 | 177.5° | 60.0° |
| H182 | C18 | C19 | H192 | 62.8° | 180.0° |
| H191 | C19 | N20 | H20 | 158.7° | 176.0° |
| H192 | C19 | N20 | H20 | 81.5° | 64.0° |
| H20 | N20 | C21 | H211 | 60.0° | 176.0° |
| H20 | N20 | C21 | H212 | 180.0° | 64.0° |
| H20 | N20 | C21 | H213 | 60.0° | 56.1° |
| H211 | C21 | H212 | H213 | 120.0° | 120.0° |
