1MX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.37Å | 1.34Å | |
| C | N1 | sing | 1.36Å | 1.36Å | |
| C | N2 | doub | 1.31Å | 1.32Å | |
| O | C1 | doub | 1.22Å | 1.25Å | |
| C1 | N1 | sing | 1.35Å | 1.35Å | |
| C1 | C2 | sing | 1.48Å | 1.41Å | |
| O1 | C6 | doub | 1.21Å | 1.24Å | |
| C2 | C3 | doub | 1.42Å | 1.45Å | Aromatic |
| C2 | N4 | sing | 1.33Å | 1.40Å | Aromatic |
| N2 | C3 | sing | 1.35Å | 1.31Å | |
| O2 | C9 | doub | 1.22Å | 1.23Å | |
| C3 | N3 | sing | 1.33Å | 1.33Å | Aromatic |
| N3 | C4 | doub | 1.33Å | 1.35Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.42Å | Aromatic |
| C4 | C6 | sing | 1.48Å | 1.51Å | |
| N4 | C5 | doub | 1.32Å | 1.34Å | Aromatic |
| N5 | C6 | sing | 1.35Å | 1.33Å | |
| N5 | C7 | sing | 1.47Å | 1.50Å | |
| N6 | C8 | sing | 1.46Å | 1.45Å | |
| N6 | C9 | sing | 1.35Å | 1.35Å | |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| N7 | C9 | sing | 1.35Å | 1.34Å | |
| N7 | C10 | sing | 1.40Å | 1.38Å | |
| C10 | C11 | doub | 1.39Å | 1.36Å | Aromatic |
| C10 | C15 | sing | 1.39Å | 1.42Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| N | HN | sing | 0.97Å | 1.00Å | |
| N | HNA | sing | 0.97Å | 1.00Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| N6 | HN6 | sing | 0.97Å | 1.00Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | N1 | 113.5° | 118.5° |
| N | C | N2 | 121.7° | 118.4° |
| C | N | HN | 120.0° | 120.0° |
| C | N | HNA | 120.0° | 120.1° |
| N1 | C | N2 | 124.5° | 123.1° |
| C | N1 | C1 | 117.7° | 120.5° |
| C | N1 | HN1 | 121.2° | 119.7° |
| C | N2 | C3 | 120.9° | 121.8° |
| O | C1 | N1 | 120.1° | 121.3° |
| O | C1 | C2 | 119.5° | 121.3° |
| N1 | C1 | C2 | 120.4° | 117.4° |
| C1 | N1 | HN1 | 121.1° | 119.8° |
| C1 | C2 | C3 | 117.6° | 118.0° |
| C1 | C2 | N4 | 125.2° | 121.7° |
| O1 | C6 | C4 | 122.1° | 120.0° |
| O1 | C6 | N5 | 118.0° | 120.1° |
| C3 | C2 | N4 | 117.2° | 120.3° |
| C2 | C3 | N2 | 118.4° | 119.1° |
| C2 | C3 | N3 | 120.7° | 119.5° |
| C2 | N4 | C5 | 121.5° | 119.7° |
| N2 | C3 | N3 | 120.9° | 121.4° |
| O2 | C9 | N6 | 118.0° | 120.0° |
| O2 | C9 | N7 | 128.0° | 120.0° |
| C3 | N3 | C4 | 119.4° | 119.6° |
| N3 | C4 | C5 | 122.5° | 120.5° |
| N3 | C4 | C6 | 119.7° | 119.7° |
| C5 | C4 | C6 | 117.6° | 119.7° |
| C4 | C5 | N4 | 118.2° | 120.4° |
| C4 | C5 | H5 | 120.9° | 119.8° |
| C4 | C6 | N5 | 118.3° | 120.0° |
| N4 | C5 | H5 | 120.9° | 119.8° |
| C6 | N5 | C7 | 120.6° | 119.9° |
| C6 | N5 | HN5 | 119.7° | 120.1° |
| N5 | C7 | C8 | 106.5° | 109.4° |
| C7 | N5 | HN5 | 119.7° | 120.0° |
| N5 | C7 | H7 | 110.2° | 109.5° |
| N5 | C7 | H7A | 110.2° | 109.4° |
| C8 | N6 | C9 | 126.5° | 120.0° |
| N6 | C8 | C7 | 106.2° | 109.5° |
| C8 | N6 | HN6 | 116.8° | 120.0° |
| N6 | C8 | H8 | 110.3° | 109.4° |
| N6 | C8 | H8A | 110.3° | 109.5° |
| N6 | C9 | N7 | 113.9° | 120.0° |
| C9 | N6 | HN6 | 116.7° | 120.0° |
| C8 | C7 | H7 | 110.2° | 109.5° |
| C8 | C7 | H7A | 110.2° | 109.5° |
| C7 | C8 | H8 | 110.3° | 109.5° |
| C7 | C8 | H8A | 110.3° | 109.5° |
| C9 | N7 | C10 | 136.5° | 120.0° |
| C9 | N7 | HN7 | 111.8° | 120.0° |
| N7 | C10 | C11 | 116.0° | 120.1° |
| N7 | C10 | C15 | 124.7° | 120.1° |
| C10 | N7 | HN7 | 111.7° | 120.0° |
| C11 | C10 | C15 | 119.3° | 119.8° |
| C10 | C11 | C12 | 122.9° | 120.0° |
| C10 | C11 | H11 | 118.5° | 120.0° |
| C10 | C15 | C14 | 117.3° | 120.0° |
| C10 | C15 | H15 | 121.4° | 120.0° |
| C11 | C12 | C13 | 118.5° | 120.1° |
| C12 | C11 | H11 | 118.6° | 120.0° |
| C11 | C12 | H12 | 120.7° | 120.0° |
| C12 | C13 | C14 | 118.7° | 120.1° |
| C13 | C12 | H12 | 120.8° | 120.0° |
| C12 | C13 | H13 | 120.7° | 119.9° |
| C13 | C14 | C15 | 123.3° | 120.1° |
| C14 | C13 | H13 | 120.6° | 119.9° |
| C13 | C14 | H14 | 118.4° | 119.9° |
| C15 | C14 | H14 | 118.3° | 120.0° |
| C14 | C15 | H15 | 121.3° | 120.0° |
| HN | N | HNA | 120.0° | 120.0° |
| H7 | C7 | H7A | 109.5° | 109.6° |
| H8 | C8 | H8A | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | N1 | N2 | 174.0° | 179.8° |
| N | C | N1 | C1 | 179.4° | 180.0° |
| N | C | N2 | C3 | 177.5° | 180.0° |
| C | N | HN | HNA | 180.0° | 180.0° |
| N | C | N1 | HN1 | 0.6° | 0.0° |
| C | N1 | C1 | O | 179.2° | 180.0° |
| C | N1 | C1 | HN1 | 180.0° | 180.0° |
| C | N1 | C1 | C2 | 0.4° | 0.0° |
| N1 | C | N2 | C3 | 8.9° | 0.2° |
| N1 | C | N | HN | 174.2° | 0.0° |
| N1 | C | N | HNA | 5.8° | 180.0° |
| N2 | C | N1 | C1 | 5.4° | 0.2° |
| C | N2 | C3 | C2 | 7.0° | 0.1° |
| C | N2 | C3 | N3 | 172.2° | 179.8° |
| N2 | C | N | HN | 0.0° | 179.8° |
| N2 | C | N | HNA | 180.0° | 0.2° |
| N2 | C | N1 | HN1 | 174.6° | 179.8° |
| O | C1 | N1 | C2 | 179.7° | 180.0° |
| O | C1 | C2 | C3 | 179.4° | 179.7° |
| O | C1 | C2 | N4 | 0.7° | 0.2° |
| O | C1 | N1 | HN1 | 0.8° | 0.0° |
| N1 | C1 | C2 | C3 | 0.9° | 0.3° |
| N1 | C1 | C2 | N4 | 179.0° | 179.8° |
| C1 | C2 | C3 | N4 | 179.9° | 179.9° |
| C1 | C2 | C3 | N2 | 2.3° | 0.3° |
| C1 | C2 | C3 | N3 | 176.9° | 180.0° |
| C1 | C2 | N4 | C5 | 177.9° | 180.0° |
| C2 | C1 | N1 | HN1 | 179.6° | 180.0° |
| O1 | C6 | C4 | N3 | 3.9° | 180.0° |
| O1 | C6 | C4 | C5 | 179.0° | 0.0° |
| O1 | C6 | C4 | N5 | 165.5° | 179.9° |
| O1 | C6 | N5 | C7 | 16.7° | 0.1° |
| O1 | C6 | N5 | HN5 | 163.3° | 180.0° |
| C2 | C3 | N2 | N3 | 179.2° | 179.7° |
| C2 | C3 | N3 | C4 | 1.4° | 0.0° |
| C3 | C2 | N4 | C5 | 2.0° | 0.1° |
| N4 | C2 | C3 | N2 | 177.8° | 179.8° |
| N4 | C2 | C3 | N3 | 3.0° | 0.1° |
| C2 | N4 | C5 | C4 | 3.1° | 0.1° |
| C2 | N4 | C5 | H5 | 176.9° | 180.0° |
| N2 | C3 | N3 | C4 | 177.8° | 179.7° |
| O2 | C9 | N6 | C8 | 138.6° | 0.1° |
| O2 | C9 | N6 | N7 | 179.1° | 179.9° |
| O2 | C9 | N7 | C10 | 6.6° | 4.7° |
| O2 | C9 | N6 | HN6 | 41.4° | 180.0° |
| O2 | C9 | N7 | HN7 | 173.4° | 175.3° |
| C3 | N3 | C4 | C5 | 6.9° | 0.0° |
| C3 | N3 | C4 | C6 | 178.3° | 180.0° |
| N3 | C4 | C5 | C6 | 174.9° | 180.0° |
| N3 | C4 | C5 | N4 | 7.9° | 0.0° |
| N3 | C4 | C6 | N5 | 169.4° | 0.0° |
| N3 | C4 | C5 | H5 | 172.2° | 179.9° |
| C4 | C5 | N4 | H5 | 180.0° | 179.9° |
| C5 | C4 | C6 | N5 | 15.6° | 179.9° |
| C6 | C4 | C5 | N4 | 177.3° | 180.0° |
| C4 | C6 | N5 | C7 | 177.2° | 180.0° |
| C6 | C4 | C5 | H5 | 2.7° | 0.0° |
| C4 | C6 | N5 | HN5 | 2.8° | 0.1° |
| C6 | N5 | C7 | HN5 | 180.0° | 179.9° |
| C6 | N5 | C7 | C8 | 129.7° | 180.0° |
| C6 | N5 | C7 | H7 | 10.2° | 60.0° |
| C6 | N5 | C7 | H7A | 110.8° | 60.1° |
| N5 | C7 | C8 | N6 | 66.4° | 180.0° |
| N5 | C7 | C8 | H7 | 119.5° | 120.0° |
| N5 | C7 | C8 | H7A | 119.5° | 119.9° |
| N5 | C7 | H7 | H7A | 121.4° | 120.0° |
| N5 | C7 | C8 | H8 | 174.1° | 60.0° |
| N5 | C7 | C8 | H8A | 53.1° | 60.0° |
| C8 | N6 | C9 | HN6 | 180.0° | 179.9° |
| N6 | C8 | C7 | H8 | 119.5° | 120.0° |
| N6 | C8 | C7 | H8A | 119.5° | 120.0° |
| C8 | N6 | C9 | N7 | 42.3° | 180.0° |
| N6 | C8 | C7 | H7 | 174.1° | 60.0° |
| N6 | C8 | C7 | H7A | 53.1° | 60.1° |
| N6 | C8 | H8 | H8A | 121.5° | 120.0° |
| C9 | N6 | C8 | C7 | 138.6° | 180.0° |
| N6 | C9 | N7 | C10 | 172.4° | 175.4° |
| N6 | C9 | N7 | HN7 | 7.6° | 4.5° |
| C9 | N6 | C8 | H8 | 101.9° | 60.0° |
| C9 | N6 | C8 | H8A | 19.2° | 59.9° |
| C8 | C7 | N5 | HN5 | 50.3° | 0.0° |
| C7 | C8 | N6 | HN6 | 41.4° | 0.0° |
| C8 | C7 | H7 | H7A | 121.4° | 120.0° |
| C7 | C8 | H8 | H8A | 121.5° | 120.0° |
| C9 | N7 | C10 | HN7 | 180.0° | 179.9° |
| C9 | N7 | C10 | C11 | 141.3° | 35.1° |
| C9 | N7 | C10 | C15 | 41.3° | 145.1° |
| N7 | C9 | N6 | HN6 | 137.7° | 0.1° |
| N7 | C10 | C11 | C15 | 177.6° | 179.8° |
| N7 | C10 | C11 | C12 | 178.4° | 179.9° |
| N7 | C10 | C15 | C14 | 177.1° | 179.8° |
| N7 | C10 | C11 | H11 | 1.5° | 0.0° |
| N7 | C10 | C15 | H15 | 3.0° | 0.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 1.3° | 0.1° |
| C11 | C10 | C15 | C14 | 0.3° | 0.5° |
| C11 | C10 | N7 | HN7 | 38.7° | 144.9° |
| C10 | C11 | C12 | H12 | 178.7° | 180.0° |
| C11 | C10 | C15 | H15 | 179.6° | 179.8° |
| C15 | C10 | C11 | C12 | 0.8° | 0.2° |
| C10 | C15 | C14 | C13 | 1.1° | 0.5° |
| C10 | C15 | C14 | H15 | 180.0° | 179.8° |
| C15 | C10 | N7 | HN7 | 138.8° | 34.8° |
| C15 | C10 | C11 | H11 | 179.2° | 179.7° |
| C10 | C15 | C14 | H14 | 179.0° | 179.7° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.6° | 0.1° |
| C11 | C12 | C13 | H13 | 179.5° | 179.9° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.6° | 0.2° |
| C13 | C12 | C11 | H11 | 178.7° | 180.0° |
| C12 | C13 | C14 | H14 | 179.4° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.8° |
| C14 | C13 | C12 | H12 | 179.4° | 180.0° |
| C13 | C14 | C15 | H15 | 178.9° | 179.8° |
| C15 | C14 | C13 | H13 | 179.4° | 179.8° |
| HN5 | N5 | C7 | H7 | 169.8° | 119.9° |
| HN5 | N5 | C7 | H7A | 69.2° | 120.0° |
| HN6 | N6 | C8 | H8 | 78.1° | 120.1° |
| HN6 | N6 | C8 | H8A | 160.8° | 120.0° |
| H7 | C7 | C8 | H8 | 54.6° | 59.9° |
| H7 | C7 | C8 | H8A | 66.4° | 179.9° |
| H7A | C7 | C8 | H8 | 66.4° | 180.0° |
| H7A | C7 | C8 | H8A | 172.6° | 60.0° |
| H11 | C11 | C12 | H12 | 1.3° | 0.1° |
| H12 | C12 | C13 | H13 | 0.6° | 0.0° |
| H13 | C13 | C14 | H14 | 0.6° | 0.0° |
| H14 | C14 | C15 | H15 | 1.1° | 0.1° |
