00S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | N23 | sing | 1.47Å | 1.49Å | |
| N23 | HN23 | sing | 1.01Å | 1.00Å | |
| C16 | C17 | sing | 1.51Å | 1.53Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C21 | C24 | sing | 1.39Å | 1.40Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C19 | C24 | doub | 1.39Å | 1.39Å | Aromatic |
| C24 | C27 | sing | 1.48Å | 1.52Å | |
| C27 | N35 | doub | 1.30Å | 1.35Å | |
| C27 | N34 | sing | 1.38Å | 1.27Å | |
| N35 | HN35 | sing | 0.97Å | 1.00Å | |
| N34 | HN34 | sing | 0.97Å | 1.00Å | |
| N34 | HN3A | sing | 0.97Å | 1.00Å | |
| C18 | C19 | sing | 1.38Å | 1.41Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| N23 | H2 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | N23 | HN23 | 109.5° | 111.0° |
| N23 | C16 | C17 | 106.5° | 109.5° |
| N23 | C16 | H16 | 110.5° | 109.4° |
| N23 | C16 | H16A | 110.5° | 109.4° |
| C16 | N23 | H2 | 109.5° | 111.0° |
| HN23 | N23 | H2 | 109.5° | 111.0° |
| C17 | C16 | H16 | 110.5° | 109.5° |
| C17 | C16 | H16A | 110.4° | 109.5° |
| C16 | C17 | C18 | 123.1° | 119.8° |
| C16 | C17 | C22 | 118.8° | 119.9° |
| H16 | C16 | H16A | 108.5° | 109.5° |
| C18 | C17 | C22 | 118.1° | 120.3° |
| C17 | C18 | C19 | 119.8° | 120.1° |
| C17 | C18 | H18 | 120.1° | 120.0° |
| C17 | C22 | C21 | 122.7° | 120.2° |
| C17 | C22 | H22 | 118.7° | 119.9° |
| C21 | C22 | H22 | 118.7° | 119.9° |
| C22 | C21 | C24 | 119.4° | 119.8° |
| C22 | C21 | H21 | 120.3° | 120.1° |
| C24 | C21 | H21 | 120.3° | 120.1° |
| C21 | C24 | C19 | 118.6° | 119.8° |
| C21 | C24 | C27 | 118.8° | 120.1° |
| C19 | C24 | C27 | 122.6° | 120.1° |
| C24 | C19 | C18 | 121.4° | 119.9° |
| C24 | C19 | H19 | 119.3° | 120.1° |
| C24 | C27 | N35 | 120.5° | 120.0° |
| C24 | C27 | N34 | 119.9° | 120.0° |
| N35 | C27 | N34 | 119.5° | 120.0° |
| C27 | N35 | HN35 | 112.0° | 120.0° |
| C27 | N34 | HN34 | 120.0° | 120.0° |
| C27 | N34 | HN3A | 120.0° | 120.0° |
| HN34 | N34 | HN3A | 120.0° | 120.0° |
| C18 | C19 | H19 | 119.3° | 120.0° |
| C19 | C18 | H18 | 120.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | N23 | HN23 | H2 | 120.0° | 123.9° |
| N23 | C16 | C17 | H16 | 120.0° | 120.0° |
| N23 | C16 | C17 | H16A | 120.0° | 119.9° |
| N23 | C16 | H16 | H16A | 121.2° | 119.9° |
| N23 | C16 | C17 | C18 | 99.1° | 90.0° |
| N23 | C16 | C17 | C22 | 80.9° | 89.7° |
| HN23 | N23 | C16 | C17 | 180.0° | 56.0° |
| HN23 | N23 | C16 | H16 | 60.0° | 176.1° |
| HN23 | N23 | C16 | H16A | 60.0° | 63.9° |
| C17 | C16 | H16 | H16A | 121.2° | 120.1° |
| C16 | C17 | C18 | C22 | 180.0° | 179.7° |
| C16 | C17 | C22 | C21 | 180.0° | 180.0° |
| C16 | C17 | C22 | H22 | 0.0° | 0.0° |
| C16 | C17 | C18 | C19 | 180.0° | 179.7° |
| C16 | C17 | C18 | H18 | 0.1° | 0.0° |
| C17 | C16 | N23 | H2 | 60.0° | 179.9° |
| H16 | C16 | C17 | C18 | 20.9° | 30.0° |
| H16 | C16 | C17 | C22 | 159.1° | 150.3° |
| H16 | C16 | N23 | H2 | 60.0° | 60.0° |
| H16A | C16 | C17 | C18 | 140.9° | 150.1° |
| H16A | C16 | C17 | C22 | 39.1° | 30.2° |
| H16A | C16 | N23 | H2 | 180.0° | 60.0° |
| C18 | C17 | C22 | C21 | 0.0° | 0.3° |
| C18 | C17 | C22 | H22 | 180.0° | 179.7° |
| C17 | C18 | C19 | C24 | 0.1° | 0.6° |
| C17 | C18 | C19 | H18 | 180.0° | 179.7° |
| C17 | C18 | C19 | H19 | 179.9° | 179.7° |
| C17 | C22 | C21 | H22 | 180.0° | 180.0° |
| C17 | C22 | C21 | C24 | 0.0° | 0.0° |
| C17 | C22 | C21 | H21 | 180.0° | 180.0° |
| C22 | C17 | C18 | C19 | 0.0° | 0.6° |
| C22 | C17 | C18 | H18 | 180.0° | 179.7° |
| C22 | C21 | C24 | H21 | 180.0° | 180.0° |
| C22 | C21 | C24 | C19 | 0.1° | 0.0° |
| C22 | C21 | C24 | C27 | 179.9° | 180.0° |
| H22 | C22 | C21 | C24 | 180.0° | 180.0° |
| H22 | C22 | C21 | H21 | 0.0° | 0.0° |
| C21 | C24 | C19 | C27 | 179.8° | 180.0° |
| C21 | C24 | C27 | N35 | 21.1° | 0.1° |
| C21 | C24 | C27 | N34 | 158.9° | 180.0° |
| C21 | C24 | C19 | C18 | 0.1° | 0.3° |
| C21 | C24 | C19 | H19 | 179.9° | 180.0° |
| H21 | C21 | C24 | C19 | 179.9° | 180.0° |
| H21 | C21 | C24 | C27 | 0.1° | 0.0° |
| C19 | C24 | C27 | N35 | 159.0° | 179.9° |
| C19 | C24 | C27 | N34 | 20.9° | 0.0° |
| C24 | C19 | C18 | H19 | 180.0° | 179.7° |
| C24 | C19 | C18 | H18 | 179.9° | 179.7° |
| C24 | C27 | N35 | N34 | 180.0° | 179.9° |
| C24 | C27 | N35 | HN35 | 180.0° | 180.0° |
| C24 | C27 | N34 | HN34 | 180.0° | 0.0° |
| C24 | C27 | N34 | HN3A | 0.0° | 180.0° |
| C27 | C24 | C19 | C18 | 179.9° | 179.7° |
| C27 | C24 | C19 | H19 | 0.1° | 0.0° |
| N35 | C27 | N34 | HN34 | 0.0° | 180.0° |
| N35 | C27 | N34 | HN3A | 180.0° | 0.1° |
| N34 | C27 | N35 | HN35 | 0.0° | 0.1° |
| C27 | N34 | HN34 | HN3A | 180.0° | 180.0° |
| H19 | C19 | C18 | H18 | 0.1° | 0.0° |
