IZV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | N12 | sing | 1.46Å | 1.45Å | |
| N12 | C11 | sing | 1.39Å | 1.44Å | |
| C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C09 | C08 | doub | 1.40Å | 1.39Å | Aromatic |
| C15 | C08 | sing | 1.40Å | 1.38Å | Aromatic |
| C08 | C07 | sing | 1.48Å | 1.53Å | |
| C07 | S16 | sing | 1.76Å | 1.67Å | Aromatic |
| C07 | N06 | doub | 1.29Å | 1.37Å | Aromatic |
| S16 | C17 | sing | 1.76Å | 1.66Å | Aromatic |
| N06 | C05 | sing | 1.35Å | 1.45Å | Aromatic |
| C17 | C05 | sing | 1.40Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C05 | C04 | doub | 1.41Å | 1.41Å | Aromatic |
| C18 | C02 | sing | 1.38Å | 1.40Å | Aromatic |
| C04 | C03 | sing | 1.36Å | 1.39Å | Aromatic |
| C02 | C03 | doub | 1.39Å | 1.40Å | Aromatic |
| C02 | O01 | sing | 1.36Å | 1.40Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| O01 | H7 | sing | 0.97Å | 0.95Å | |
| C03 | H8 | sing | 1.08Å | 1.08Å | |
| C04 | H9 | sing | 1.08Å | 1.08Å | |
| C09 | H10 | sing | 1.08Å | 1.08Å | |
| N12 | H11 | sing | 0.97Å | 1.00Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | N12 | C11 | 120.1° | 120.0° |
| N12 | C13 | H2 | 109.5° | 109.5° |
| N12 | C13 | H3 | 109.5° | 109.4° |
| N12 | C13 | H4 | 109.4° | 109.5° |
| C13 | N12 | H11 | 106.7° | 120.0° |
| N12 | C11 | C10 | 120.0° | 120.0° |
| N12 | C11 | C14 | 120.1° | 119.9° |
| C11 | N12 | H11 | 106.8° | 119.9° |
| C10 | C11 | C14 | 119.9° | 120.1° |
| C11 | C10 | C09 | 120.0° | 120.0° |
| C11 | C10 | H1 | 120.0° | 120.0° |
| C11 | C14 | C15 | 120.1° | 120.1° |
| C11 | C14 | H5 | 120.0° | 119.9° |
| C10 | C09 | C08 | 120.0° | 120.0° |
| C09 | C10 | H1 | 120.0° | 120.0° |
| C10 | C09 | H10 | 120.0° | 120.0° |
| C14 | C15 | C08 | 120.0° | 119.9° |
| C15 | C14 | H5 | 119.9° | 120.0° |
| C14 | C15 | H6 | 120.0° | 120.0° |
| C09 | C08 | C15 | 119.9° | 119.9° |
| C09 | C08 | C07 | 120.1° | 120.1° |
| C08 | C09 | H10 | 120.0° | 120.1° |
| C15 | C08 | C07 | 120.0° | 120.0° |
| C08 | C15 | H6 | 120.0° | 120.1° |
| C08 | C07 | S16 | 125.4° | 124.8° |
| C08 | C07 | N06 | 125.5° | 124.9° |
| S16 | C07 | N06 | 109.2° | 110.3° |
| C07 | S16 | C17 | 99.6° | 90.4° |
| C07 | N06 | C05 | 109.7° | 118.0° |
| S16 | C17 | C05 | 104.8° | 108.4° |
| S16 | C17 | C18 | 135.2° | 131.2° |
| N06 | C05 | C17 | 116.7° | 112.8° |
| N06 | C05 | C04 | 123.4° | 128.8° |
| C05 | C17 | C18 | 120.0° | 120.3° |
| C17 | C05 | C04 | 119.9° | 118.4° |
| C17 | C18 | C02 | 120.0° | 120.0° |
| C17 | C18 | H12 | 120.0° | 120.0° |
| C05 | C04 | C03 | 120.0° | 120.6° |
| C05 | C04 | H9 | 120.0° | 119.7° |
| C18 | C02 | C03 | 120.0° | 119.9° |
| C18 | C02 | O01 | 120.0° | 120.1° |
| C02 | C18 | H12 | 120.0° | 120.0° |
| C04 | C03 | C02 | 120.1° | 120.7° |
| C04 | C03 | H8 | 120.0° | 119.6° |
| C03 | C04 | H9 | 120.0° | 119.7° |
| C03 | C02 | O01 | 120.0° | 120.1° |
| C02 | C03 | H8 | 120.0° | 119.6° |
| C02 | O01 | H7 | 109.5° | 113.9° |
| H2 | C13 | H3 | 109.5° | 109.5° |
| H2 | C13 | H4 | 109.5° | 109.5° |
| H3 | C13 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | N12 | C11 | H11 | 121.5° | 180.0° |
| C13 | N12 | C11 | C10 | 33.0° | 180.0° |
| C13 | N12 | C11 | C14 | 149.7° | 0.0° |
| N12 | C13 | H2 | H3 | 120.0° | 119.9° |
| N12 | C13 | H2 | H4 | 120.0° | 120.0° |
| N12 | C13 | H3 | H4 | 120.0° | 120.0° |
| N12 | C11 | C10 | C14 | 177.4° | 180.0° |
| N12 | C11 | C10 | C09 | 177.4° | 180.0° |
| N12 | C11 | C14 | C15 | 177.4° | 180.0° |
| N12 | C11 | C10 | H1 | 2.6° | 0.3° |
| C11 | N12 | C13 | H2 | 180.0° | 60.0° |
| C11 | N12 | C13 | H3 | 60.0° | 180.0° |
| C11 | N12 | C13 | H4 | 60.0° | 60.0° |
| N12 | C11 | C14 | H5 | 2.6° | 0.1° |
| C11 | C10 | C09 | H1 | 180.0° | 179.7° |
| C10 | C11 | C14 | C15 | 0.0° | 0.0° |
| C11 | C10 | C09 | C08 | 0.0° | 0.0° |
| C10 | C11 | C14 | H5 | 180.0° | 179.9° |
| C11 | C10 | C09 | H10 | 180.0° | 179.8° |
| C10 | C11 | N12 | H11 | 154.4° | 0.0° |
| C14 | C11 | C10 | C09 | 0.0° | 0.0° |
| C11 | C14 | C15 | H5 | 180.0° | 179.9° |
| C11 | C14 | C15 | C08 | 0.0° | 0.0° |
| C14 | C11 | C10 | H1 | 180.0° | 179.7° |
| C11 | C14 | C15 | H6 | 180.0° | 180.0° |
| C14 | C11 | N12 | H11 | 28.2° | 180.0° |
| C10 | C09 | C08 | H10 | 180.0° | 179.8° |
| C10 | C09 | C08 | C15 | 0.0° | 0.0° |
| C10 | C09 | C08 | C07 | 177.6° | 180.0° |
| C14 | C15 | C08 | C09 | 0.0° | 0.0° |
| C14 | C15 | C08 | H6 | 180.0° | 179.9° |
| C14 | C15 | C08 | C07 | 177.6° | 179.9° |
| C09 | C08 | C15 | C07 | 177.5° | 180.0° |
| C09 | C08 | C07 | S16 | 0.5° | 0.0° |
| C09 | C08 | C07 | N06 | 179.6° | 179.6° |
| C08 | C09 | C10 | H1 | 180.0° | 179.7° |
| C09 | C08 | C15 | H6 | 180.0° | 180.0° |
| C15 | C08 | C07 | S16 | 178.1° | 180.0° |
| C15 | C08 | C07 | N06 | 2.1° | 0.4° |
| C08 | C15 | C14 | H5 | 180.0° | 180.0° |
| C15 | C08 | C09 | H10 | 180.0° | 179.8° |
| C08 | C07 | S16 | N06 | 179.9° | 179.7° |
| C08 | C07 | S16 | C17 | 180.0° | 180.0° |
| C08 | C07 | N06 | C05 | 180.0° | 179.9° |
| C07 | C08 | C15 | H6 | 2.4° | 0.0° |
| C07 | C08 | C09 | H10 | 2.4° | 0.2° |
| S16 | C07 | N06 | C05 | 0.1° | 0.2° |
| C07 | S16 | C17 | C05 | 0.0° | 0.3° |
| C07 | S16 | C17 | C18 | 179.9° | 180.0° |
| N06 | C07 | S16 | C17 | 0.1° | 0.3° |
| C07 | N06 | C05 | C17 | 0.1° | 0.0° |
| C07 | N06 | C05 | C04 | 180.0° | 180.0° |
| S16 | C17 | C05 | N06 | 0.0° | 0.3° |
| S16 | C17 | C05 | C18 | 180.0° | 179.7° |
| S16 | C17 | C05 | C04 | 180.0° | 179.7° |
| S16 | C17 | C18 | C02 | 180.0° | 179.7° |
| S16 | C17 | C18 | H12 | 0.0° | 0.3° |
| N06 | C05 | C17 | C04 | 179.9° | 180.0° |
| N06 | C05 | C17 | C18 | 180.0° | 180.0° |
| N06 | C05 | C04 | C03 | 180.0° | 180.0° |
| N06 | C05 | C04 | H9 | 0.0° | 0.0° |
| C05 | C17 | C18 | C02 | 0.1° | 0.0° |
| C17 | C05 | C04 | C03 | 0.0° | 0.0° |
| C17 | C05 | C04 | H9 | 180.0° | 180.0° |
| C05 | C17 | C18 | H12 | 180.0° | 180.0° |
| C18 | C17 | C05 | C04 | 0.1° | 0.0° |
| C17 | C18 | C02 | H12 | 180.0° | 180.0° |
| C17 | C18 | C02 | C03 | 0.0° | 0.0° |
| C17 | C18 | C02 | O01 | 179.7° | 179.9° |
| C05 | C04 | C03 | H9 | 180.0° | 180.0° |
| C05 | C04 | C03 | C02 | 0.0° | 0.0° |
| C05 | C04 | C03 | H8 | 180.0° | 179.9° |
| C18 | C02 | C03 | C04 | 0.0° | 0.0° |
| C18 | C02 | C03 | O01 | 179.7° | 179.9° |
| C18 | C02 | O01 | H7 | 180.0° | 90.1° |
| C18 | C02 | C03 | H8 | 180.0° | 179.9° |
| C04 | C03 | C02 | H8 | 180.0° | 179.9° |
| C04 | C03 | C02 | O01 | 179.7° | 179.9° |
| C03 | C02 | O01 | H7 | 0.3° | 90.0° |
| C02 | C03 | C04 | H9 | 180.0° | 180.0° |
| C03 | C02 | C18 | H12 | 180.0° | 180.0° |
| O01 | C02 | C03 | H8 | 0.3° | 0.0° |
| O01 | C02 | C18 | H12 | 0.3° | 0.0° |
| H1 | C10 | C09 | H10 | 0.0° | 0.1° |
| H2 | C13 | H3 | H4 | 120.0° | 120.0° |
| H2 | C13 | N12 | H11 | 58.5° | 120.0° |
| H3 | C13 | N12 | H11 | 61.5° | 0.0° |
| H4 | C13 | N12 | H11 | 178.5° | 119.9° |
| H5 | C14 | C15 | H6 | 0.0° | 0.1° |
| H8 | C03 | C04 | H9 | 0.0° | 0.0° |
