NRM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C1 | sing | 1.41Å | 1.39Å | Aromatic |
| C7 | C1 | sing | 1.48Å | 1.52Å | Aromatic |
| C1 | C10 | doub | 1.37Å | 1.39Å | Aromatic |
| C11 | N1 | sing | 1.39Å | 1.37Å | |
| C5 | N1 | sing | 1.39Å | 1.38Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| N6 | S1 | sing | 1.70Å | 1.56Å | Aromatic |
| S1 | C11 | sing | 1.72Å | 1.74Å | Aromatic |
| C3 | C2 | doub | 1.35Å | 1.41Å | Aromatic |
| C2 | N3 | sing | 1.37Å | 1.37Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | N2 | doub | 1.32Å | 1.39Å | Aromatic |
| N2 | C9 | sing | 1.33Å | 1.37Å | Aromatic |
| C3 | N7 | sing | 1.34Å | 1.35Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N3 | C6 | sing | 1.37Å | 1.35Å | Aromatic |
| N3 | C7 | sing | 1.37Å | 1.39Å | Aromatic |
| N5 | N4 | sing | 1.40Å | 1.34Å | Aromatic |
| N4 | C10 | sing | 1.35Å | 1.36Å | Aromatic |
| N7 | C5 | doub | 1.32Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.42Å | 1.41Å | Aromatic |
| C8 | N5 | doub | 1.31Å | 1.35Å | Aromatic |
| N6 | C14 | doub | 1.30Å | 1.37Å | Aromatic |
| C7 | C9 | doub | 1.37Å | 1.41Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | doub | 1.36Å | 1.38Å | Aromatic |
| C14 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | sing | 1.51Å | 1.50Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C1 | C7 | 125.9° | 126.3° |
| C8 | C1 | C10 | 104.6° | 107.5° |
| C1 | C8 | N5 | 109.7° | 108.1° |
| C1 | C8 | H8 | 125.2° | 125.9° |
| C7 | C1 | C10 | 129.4° | 126.2° |
| C1 | C7 | N3 | 129.4° | 126.6° |
| C1 | C7 | C9 | 129.3° | 126.6° |
| C1 | C10 | N4 | 108.8° | 107.6° |
| C1 | C10 | H10 | 125.6° | 126.2° |
| C11 | N1 | C5 | 123.0° | 120.0° |
| C11 | N1 | HN1 | 118.5° | 120.0° |
| N1 | C11 | S1 | 128.7° | 127.3° |
| N1 | C11 | C12 | 125.9° | 127.3° |
| C5 | N1 | HN1 | 118.5° | 120.0° |
| N1 | C5 | N7 | 120.2° | 120.2° |
| N1 | C5 | C6 | 122.3° | 120.2° |
| N6 | S1 | C11 | 97.5° | 95.8° |
| S1 | N6 | C14 | 110.6° | 107.2° |
| S1 | C11 | C12 | 105.4° | 105.4° |
| C3 | C2 | N3 | 120.1° | 119.9° |
| C3 | C2 | H2 | 119.9° | 120.0° |
| C2 | C3 | N7 | 117.4° | 121.4° |
| C2 | C3 | H3 | 121.3° | 119.3° |
| N3 | C2 | H2 | 119.9° | 120.1° |
| C2 | N3 | C6 | 122.3° | 119.2° |
| C2 | N3 | C7 | 126.2° | 133.7° |
| C6 | N2 | C9 | 103.0° | 109.4° |
| N2 | C6 | N3 | 109.9° | 108.3° |
| N2 | C6 | C5 | 130.8° | 133.1° |
| N2 | C9 | C7 | 114.5° | 108.5° |
| N2 | C9 | H9 | 122.8° | 125.7° |
| N7 | C3 | H3 | 121.3° | 119.3° |
| C3 | N7 | C5 | 123.5° | 121.3° |
| C6 | N3 | C7 | 111.4° | 107.1° |
| N3 | C6 | C5 | 119.3° | 118.7° |
| N3 | C7 | C9 | 101.2° | 106.8° |
| N5 | N4 | C10 | 108.8° | 108.2° |
| N4 | N5 | C8 | 108.1° | 108.6° |
| N5 | N4 | HN4 | 125.6° | 125.9° |
| N4 | C10 | H10 | 125.6° | 126.2° |
| C10 | N4 | HN4 | 125.6° | 125.9° |
| N7 | C5 | C6 | 117.4° | 119.6° |
| N5 | C8 | H8 | 125.2° | 126.0° |
| N6 | C14 | C12 | 113.8° | 117.0° |
| N6 | C14 | C13 | 121.4° | 121.5° |
| C7 | C9 | H9 | 122.8° | 125.8° |
| C11 | C12 | C14 | 112.7° | 114.6° |
| C11 | C12 | H12 | 123.6° | 122.8° |
| C14 | C12 | H12 | 123.6° | 122.7° |
| C12 | C14 | C13 | 124.8° | 121.5° |
| C14 | C13 | H13 | 109.5° | 109.4° |
| C14 | C13 | H13A | 109.5° | 109.5° |
| C14 | C13 | H13B | 109.5° | 109.4° |
| H13 | C13 | H13A | 109.5° | 109.5° |
| H13 | C13 | H13B | 109.5° | 109.5° |
| H13A | C13 | H13B | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C1 | C7 | C10 | 179.6° | 179.6° |
| C8 | C1 | C7 | N3 | 40.8° | 5.4° |
| C1 | C8 | N5 | N4 | 0.6° | 0.2° |
| C8 | C1 | C10 | N4 | 1.0° | 0.3° |
| C1 | C8 | N5 | H8 | 180.0° | 180.0° |
| C8 | C1 | C7 | C9 | 135.1° | 174.7° |
| C8 | C1 | C10 | H10 | 178.9° | 179.7° |
| C1 | C7 | N3 | C2 | 3.5° | 0.0° |
| C1 | C7 | C9 | N2 | 177.1° | 180.0° |
| C1 | C7 | N3 | C6 | 178.3° | 180.0° |
| C1 | C7 | N3 | C9 | 176.8° | 179.9° |
| C7 | C1 | C10 | N4 | 178.7° | 180.0° |
| C7 | C1 | C8 | N5 | 178.7° | 179.7° |
| C7 | C1 | C8 | H8 | 1.3° | 0.3° |
| C1 | C7 | C9 | H9 | 2.8° | 0.1° |
| C7 | C1 | C10 | H10 | 1.4° | 0.0° |
| C10 | C1 | C7 | N3 | 139.5° | 175.0° |
| C1 | C10 | N4 | N5 | 0.7° | 0.4° |
| C1 | C10 | N4 | H10 | 180.0° | 180.0° |
| C10 | C1 | C8 | N5 | 1.0° | 0.0° |
| C10 | C1 | C7 | C9 | 44.5° | 4.9° |
| C10 | C1 | C8 | H8 | 179.0° | 180.0° |
| C1 | C10 | N4 | HN4 | 179.3° | 179.9° |
| C11 | N1 | C5 | HN1 | 180.0° | 180.0° |
| N1 | C11 | S1 | N6 | 179.2° | 180.0° |
| N1 | C11 | S1 | C12 | 178.7° | 180.0° |
| C11 | N1 | C5 | N7 | 0.2° | 0.4° |
| C11 | N1 | C5 | C6 | 177.8° | 180.0° |
| N1 | C11 | C12 | C14 | 179.3° | 179.9° |
| N1 | C11 | C12 | H12 | 0.7° | 0.0° |
| C5 | N1 | C11 | S1 | 8.4° | 0.0° |
| N1 | C5 | C6 | N2 | 0.2° | 0.1° |
| N1 | C5 | N7 | C3 | 178.6° | 179.7° |
| N1 | C5 | C6 | N3 | 178.3° | 180.0° |
| N1 | C5 | N7 | C6 | 178.2° | 179.6° |
| C5 | N1 | C11 | C12 | 173.1° | 180.0° |
| HN1 | N1 | C11 | S1 | 171.6° | 179.9° |
| HN1 | N1 | C5 | N7 | 179.8° | 179.5° |
| HN1 | N1 | C5 | C6 | 2.1° | 0.1° |
| HN1 | N1 | C11 | C12 | 6.8° | 0.0° |
| N6 | S1 | C11 | C12 | 0.5° | 0.0° |
| S1 | N6 | C14 | C12 | 0.0° | 0.0° |
| S1 | N6 | C14 | C13 | 179.5° | 180.0° |
| C11 | S1 | N6 | C14 | 0.3° | 0.0° |
| S1 | C11 | C12 | C14 | 0.6° | 0.0° |
| S1 | C11 | C12 | H12 | 179.4° | 179.9° |
| C3 | C2 | N3 | H2 | 180.0° | 179.8° |
| C2 | C3 | N7 | H3 | 180.0° | 180.0° |
| C3 | C2 | N3 | C6 | 1.4° | 0.3° |
| C3 | C2 | N3 | C7 | 179.5° | 179.8° |
| C2 | C3 | N7 | C5 | 0.2° | 0.5° |
| C2 | N3 | C6 | N2 | 179.5° | 180.0° |
| N3 | C2 | C3 | N7 | 1.1° | 0.0° |
| N3 | C2 | C3 | H3 | 178.9° | 180.0° |
| C2 | N3 | C6 | C7 | 178.4° | 180.0° |
| C2 | N3 | C6 | C5 | 0.8° | 0.1° |
| C2 | N3 | C7 | C9 | 179.7° | 180.0° |
| H2 | C2 | C3 | N7 | 178.9° | 179.7° |
| H2 | C2 | C3 | H3 | 1.1° | 0.2° |
| H2 | C2 | N3 | C6 | 178.6° | 180.0° |
| H2 | C2 | N3 | C7 | 0.5° | 0.0° |
| N2 | C6 | N3 | C5 | 178.8° | 179.9° |
| N2 | C6 | N3 | C7 | 2.1° | 0.0° |
| N2 | C6 | C5 | N7 | 178.4° | 179.5° |
| C6 | N2 | C9 | C7 | 0.8° | 0.1° |
| C6 | N2 | C9 | H9 | 179.2° | 179.9° |
| C9 | N2 | C6 | N3 | 1.7° | 0.0° |
| N2 | C9 | C7 | N3 | 0.3° | 0.0° |
| C9 | N2 | C6 | C5 | 179.7° | 179.9° |
| N2 | C9 | C7 | H9 | 180.0° | 179.9° |
| C3 | N7 | C5 | C6 | 0.4° | 0.7° |
| H3 | C3 | N7 | C5 | 179.8° | 179.5° |
| N3 | C6 | C5 | N7 | 0.1° | 0.4° |
| C6 | N3 | C7 | C9 | 1.4° | 0.0° |
| C7 | N3 | C6 | C5 | 179.1° | 179.9° |
| N3 | C7 | C9 | H9 | 179.7° | 179.9° |
| N5 | N4 | C10 | HN4 | 180.0° | 179.7° |
| N4 | N5 | C8 | H8 | 179.4° | 179.8° |
| N5 | N4 | C10 | H10 | 179.3° | 179.6° |
| C10 | N4 | N5 | C8 | 0.0° | 0.4° |
| C8 | N5 | N4 | HN4 | 179.9° | 180.0° |
| N6 | C14 | C12 | C11 | 0.4° | 0.0° |
| N6 | C14 | C12 | C13 | 179.5° | 180.0° |
| N6 | C14 | C12 | H12 | 179.6° | 179.9° |
| N6 | C14 | C13 | H13 | 0.0° | 90.0° |
| N6 | C14 | C13 | H13A | 120.0° | 149.9° |
| N6 | C14 | C13 | H13B | 120.0° | 30.0° |
| H10 | C10 | N4 | HN4 | 0.8° | 0.1° |
| C11 | C12 | C14 | H12 | 180.0° | 179.9° |
| C11 | C12 | C14 | C13 | 179.9° | 180.0° |
| C12 | C14 | C13 | H13 | 179.5° | 90.1° |
| C12 | C14 | C13 | H13A | 59.5° | 30.0° |
| C12 | C14 | C13 | H13B | 60.5° | 150.0° |
| H12 | C12 | C14 | C13 | 0.1° | 0.1° |
| C14 | C13 | H13 | H13A | 120.0° | 120.1° |
| C14 | C13 | H13 | H13B | 120.0° | 119.9° |
| C14 | C13 | H13A | H13B | 120.0° | 119.9° |
| H13 | C13 | H13A | H13B | 120.0° | 120.0° |
