X02
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.31Å | 1.34Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | N4 | sing | 1.46Å | 1.49Å | |
| N4 | C5 | sing | 1.38Å | 1.35Å | |
| C5 | N6 | doub | 1.30Å | 1.26Å | Aromatic |
| C5 | S9 | sing | 1.71Å | 1.78Å | Aromatic |
| N6 | C7 | sing | 1.31Å | 1.45Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.34Å | Aromatic |
| C7 | N10 | sing | 1.38Å | 1.32Å | |
| C8 | S9 | sing | 1.76Å | 1.80Å | Aromatic |
| C8 | C11 | sing | 1.41Å | 1.49Å | |
| C11 | C12 | sing | 1.48Å | 1.53Å | |
| C11 | O18 | doub | 1.22Å | 1.23Å | |
| C12 | C13 | doub | 1.40Å | 1.44Å | Aromatic |
| C12 | C17 | sing | 1.40Å | 1.43Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.43Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.42Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.43Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.43Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C1 | H1A | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| N10 | HN10 | sing | 0.97Å | 1.00Å | |
| N10 | HN1A | sing | 0.97Å | 1.00Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 122.5° | 120.0° |
| C2 | C1 | H1 | 120.0° | 120.0° |
| C2 | C1 | H1A | 120.0° | 120.0° |
| C1 | C2 | H2 | 118.8° | 120.0° |
| C2 | C3 | N4 | 109.5° | 109.5° |
| C3 | C2 | H2 | 118.8° | 120.0° |
| C2 | C3 | H3 | 109.5° | 109.5° |
| C2 | C3 | H3A | 109.4° | 109.5° |
| C3 | N4 | C5 | 114.5° | 120.0° |
| N4 | C3 | H3 | 109.5° | 109.4° |
| N4 | C3 | H3A | 109.4° | 109.4° |
| C3 | N4 | HN4 | 107.8° | 120.0° |
| N4 | C5 | N6 | 124.4° | 124.6° |
| N4 | C5 | S9 | 123.8° | 124.5° |
| C5 | N4 | HN4 | 107.8° | 120.0° |
| N6 | C5 | S9 | 111.8° | 110.9° |
| C5 | N6 | C7 | 117.3° | 117.3° |
| C5 | S9 | C8 | 88.6° | 90.5° |
| N6 | C7 | C8 | 110.4° | 113.6° |
| N6 | C7 | N10 | 124.4° | 123.2° |
| C8 | C7 | N10 | 125.1° | 123.2° |
| C7 | C8 | S9 | 111.9° | 107.7° |
| C7 | C8 | C11 | 126.5° | 126.1° |
| C7 | N10 | HN10 | 109.5° | 120.0° |
| C7 | N10 | HN1A | 109.5° | 120.0° |
| S9 | C8 | C11 | 121.6° | 126.1° |
| C8 | C11 | C12 | 123.5° | 120.0° |
| C8 | C11 | O18 | 118.7° | 120.0° |
| C12 | C11 | O18 | 117.7° | 120.0° |
| C11 | C12 | C13 | 120.7° | 120.2° |
| C11 | C12 | C17 | 119.9° | 120.1° |
| C13 | C12 | C17 | 119.4° | 119.7° |
| C12 | C13 | C14 | 120.3° | 119.9° |
| C12 | C13 | H13 | 119.8° | 120.0° |
| C12 | C17 | C16 | 120.1° | 119.8° |
| C12 | C17 | H17 | 119.9° | 120.1° |
| C13 | C14 | C15 | 120.0° | 120.1° |
| C14 | C13 | H13 | 119.9° | 120.1° |
| C13 | C14 | H14 | 120.0° | 120.0° |
| C14 | C15 | C16 | 119.9° | 120.3° |
| C15 | C14 | H14 | 120.0° | 119.9° |
| C14 | C15 | H15 | 120.1° | 119.8° |
| C15 | C16 | C17 | 120.3° | 120.2° |
| C16 | C15 | H15 | 120.0° | 119.9° |
| C15 | C16 | H16 | 119.9° | 119.9° |
| C17 | C16 | H16 | 119.9° | 119.9° |
| C16 | C17 | H17 | 120.0° | 120.1° |
| H1 | C1 | H1A | 120.0° | 120.0° |
| H3 | C3 | H3A | 109.5° | 109.5° |
| HN10 | N10 | HN1A | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | N4 | 67.7° | 125.0° |
| C2 | C1 | H1 | H1A | 180.0° | 179.8° |
| C1 | C2 | C3 | H3 | 172.3° | 115.0° |
| C1 | C2 | C3 | H3A | 52.3° | 5.0° |
| C2 | C3 | N4 | H3 | 120.0° | 120.0° |
| C2 | C3 | N4 | H3A | 120.0° | 120.1° |
| C2 | C3 | N4 | C5 | 117.5° | 180.0° |
| C3 | C2 | C1 | H1 | 0.0° | 180.0° |
| C3 | C2 | C1 | H1A | 180.0° | 0.2° |
| C2 | C3 | H3 | H3A | 120.0° | 120.1° |
| C2 | C3 | N4 | HN4 | 2.5° | 0.1° |
| C3 | N4 | C5 | HN4 | 120.0° | 179.9° |
| C3 | N4 | C5 | N6 | 172.7° | 0.1° |
| C3 | N4 | C5 | S9 | 7.5° | 179.7° |
| N4 | C3 | C2 | H2 | 112.3° | 55.0° |
| N4 | C3 | H3 | H3A | 120.0° | 119.9° |
| N4 | C5 | N6 | S9 | 179.9° | 179.7° |
| N4 | C5 | N6 | C7 | 179.9° | 180.0° |
| N4 | C5 | S9 | C8 | 179.7° | 179.9° |
| C5 | N4 | C3 | H3 | 122.5° | 60.0° |
| C5 | N4 | C3 | H3A | 2.5° | 60.0° |
| C5 | N6 | C7 | C8 | 0.3° | 0.1° |
| C5 | N6 | C7 | N10 | 179.7° | 179.9° |
| N6 | C5 | S9 | C8 | 0.2° | 0.4° |
| N6 | C5 | N4 | HN4 | 67.3° | 179.9° |
| S9 | C5 | N6 | C7 | 0.0° | 0.3° |
| C5 | S9 | C8 | C7 | 0.4° | 0.4° |
| C5 | S9 | C8 | C11 | 179.4° | 179.9° |
| S9 | C5 | N4 | HN4 | 112.6° | 0.3° |
| N6 | C7 | C8 | N10 | 179.5° | 180.0° |
| N6 | C7 | C8 | S9 | 0.4° | 0.2° |
| N6 | C7 | C8 | C11 | 179.3° | 180.0° |
| N6 | C7 | N10 | HN10 | 0.0° | 0.0° |
| N6 | C7 | N10 | HN1A | 120.0° | 180.0° |
| C7 | C8 | S9 | C11 | 179.8° | 179.8° |
| C7 | C8 | C11 | C12 | 178.5° | 173.5° |
| C7 | C8 | C11 | O18 | 0.6° | 6.5° |
| C8 | C7 | N10 | HN10 | 179.4° | 180.0° |
| C8 | C7 | N10 | HN1A | 60.6° | 0.1° |
| N10 | C7 | C8 | S9 | 179.9° | 179.8° |
| N10 | C7 | C8 | C11 | 0.2° | 0.0° |
| C7 | N10 | HN10 | HN1A | 120.0° | 179.9° |
| S9 | C8 | C11 | C12 | 1.2° | 6.8° |
| S9 | C8 | C11 | O18 | 179.6° | 173.2° |
| C8 | C11 | C12 | O18 | 179.1° | 180.0° |
| C8 | C11 | C12 | C13 | 50.5° | 152.2° |
| C8 | C11 | C12 | C17 | 130.4° | 27.5° |
| C11 | C12 | C13 | C17 | 179.1° | 179.7° |
| C11 | C12 | C13 | C14 | 179.4° | 179.9° |
| C11 | C12 | C17 | C16 | 179.4° | 179.7° |
| C11 | C12 | C13 | H13 | 0.6° | 0.0° |
| C11 | C12 | C17 | H17 | 0.6° | 0.1° |
| O18 | C11 | C12 | C13 | 128.6° | 27.9° |
| O18 | C11 | C12 | C17 | 50.5° | 152.4° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.1° | 0.1° |
| C13 | C12 | C17 | C16 | 0.3° | 0.5° |
| C12 | C13 | C14 | H14 | 179.9° | 180.0° |
| C13 | C12 | C17 | H17 | 179.6° | 179.8° |
| C17 | C12 | C13 | C14 | 0.3° | 0.2° |
| C12 | C17 | C16 | C15 | 0.1° | 0.6° |
| C12 | C17 | C16 | H17 | 180.0° | 179.7° |
| C17 | C12 | C13 | H13 | 179.7° | 179.7° |
| C12 | C17 | C16 | H16 | 179.9° | 179.7° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.0° | 0.0° |
| C13 | C14 | C15 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.0° | 0.3° |
| C15 | C14 | C13 | H13 | 179.9° | 180.0° |
| C14 | C15 | C16 | H16 | 179.9° | 180.0° |
| C15 | C16 | C17 | H16 | 180.0° | 179.7° |
| C16 | C15 | C14 | H14 | 179.9° | 180.0° |
| C15 | C16 | C17 | H17 | 179.8° | 179.7° |
| C17 | C16 | C15 | H15 | 180.0° | 179.7° |
| H1 | C1 | C2 | H2 | 180.0° | 0.1° |
| H1A | C1 | C2 | H2 | 0.0° | 179.7° |
| H2 | C2 | C3 | H3 | 7.7° | 65.0° |
| H2 | C2 | C3 | H3A | 127.7° | 175.0° |
| H3 | C3 | N4 | HN4 | 117.5° | 120.1° |
| H3A | C3 | N4 | HN4 | 122.5° | 120.0° |
| H13 | C13 | C14 | H14 | 0.1° | 0.1° |
| H14 | C14 | C15 | H15 | 0.0° | 0.0° |
| H15 | C15 | C16 | H16 | 0.1° | 0.0° |
| H16 | C16 | C17 | H17 | 0.2° | 0.0° |
