ML2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C16 | sing | 1.51Å | 1.51Å | |
| C16 | N15 | sing | 1.35Å | 1.30Å | |
| C16 | O17 | doub | 1.21Å | 1.24Å | |
| N15 | C14 | sing | 1.47Å | 1.47Å | |
| C13 | C14 | sing | 1.53Å | 1.56Å | |
| C13 | C12 | sing | 1.51Å | 1.54Å | |
| C12 | C2 | doub | 1.34Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.47Å | 1.40Å | Aromatic |
| I1 | C2 | sing | 2.09Å | 2.04Å | |
| C2 | N3 | sing | 1.37Å | 1.34Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.42Å | Aromatic |
| C10 | C7 | sing | 1.38Å | 1.43Å | Aromatic |
| C11 | C4 | sing | 1.41Å | 1.42Å | Aromatic |
| O8 | C7 | sing | 1.36Å | 1.40Å | |
| O8 | C9 | sing | 1.43Å | 1.44Å | |
| C7 | C6 | doub | 1.39Å | 1.43Å | Aromatic |
| N3 | C4 | sing | 1.38Å | 1.32Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C9 | H93 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| N15 | H15 | sing | 0.97Å | 1.00Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H183 | sing | 1.09Å | 1.10Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C16 | N15 | 115.5° | 120.0° |
| C18 | C16 | O17 | 118.2° | 120.0° |
| C16 | C18 | H181 | 109.5° | 109.5° |
| C16 | C18 | H182 | 109.5° | 109.5° |
| C16 | C18 | H183 | 109.4° | 109.5° |
| N15 | C16 | O17 | 126.2° | 120.0° |
| C16 | N15 | C14 | 117.1° | 119.9° |
| C16 | N15 | H15 | 121.4° | 120.0° |
| N15 | C14 | C13 | 113.2° | 109.4° |
| C14 | N15 | H15 | 121.5° | 120.0° |
| N15 | C14 | H141 | 108.3° | 109.5° |
| N15 | C14 | H142 | 107.4° | 109.5° |
| C14 | C13 | C12 | 109.1° | 109.5° |
| C14 | C13 | H131 | 109.6° | 109.4° |
| C14 | C13 | H132 | 109.7° | 109.5° |
| C13 | C14 | H141 | 108.3° | 109.4° |
| C13 | C14 | H142 | 107.4° | 109.4° |
| C13 | C12 | C2 | 128.2° | 126.5° |
| C13 | C12 | C11 | 127.0° | 126.5° |
| C12 | C13 | H131 | 109.6° | 109.5° |
| C12 | C13 | H132 | 109.7° | 109.5° |
| C2 | C12 | C11 | 104.7° | 107.0° |
| C12 | C2 | I1 | 127.2° | 125.0° |
| C12 | C2 | N3 | 109.9° | 110.0° |
| C12 | C11 | C10 | 132.2° | 133.9° |
| C12 | C11 | C4 | 106.9° | 106.1° |
| I1 | C2 | N3 | 122.8° | 125.0° |
| C2 | N3 | C4 | 109.6° | 109.8° |
| C2 | N3 | H3 | 125.2° | 125.0° |
| C11 | C10 | C7 | 118.1° | 119.6° |
| C10 | C11 | C4 | 120.9° | 120.0° |
| C11 | C10 | H10 | 121.0° | 120.2° |
| C10 | C7 | O8 | 121.5° | 119.9° |
| C10 | C7 | C6 | 119.5° | 120.3° |
| C7 | C10 | H10 | 121.0° | 120.2° |
| C11 | C4 | N3 | 108.9° | 107.2° |
| C11 | C4 | C5 | 121.8° | 119.6° |
| C7 | O8 | C9 | 123.2° | 117.0° |
| O8 | C7 | C6 | 119.0° | 119.9° |
| O8 | C9 | H91 | 109.5° | 109.5° |
| O8 | C9 | H92 | 109.4° | 109.5° |
| O8 | C9 | H93 | 109.5° | 109.5° |
| C7 | C6 | C5 | 122.0° | 120.6° |
| C7 | C6 | H6 | 119.0° | 119.7° |
| N3 | C4 | C5 | 129.3° | 133.3° |
| C4 | N3 | H3 | 125.2° | 125.2° |
| C4 | C5 | C6 | 117.6° | 120.0° |
| C4 | C5 | H5 | 121.2° | 120.0° |
| C6 | C5 | H5 | 121.2° | 120.0° |
| C5 | C6 | H6 | 119.0° | 119.7° |
| H91 | C9 | H92 | 109.5° | 109.5° |
| H91 | C9 | H93 | 109.5° | 109.5° |
| H92 | C9 | H93 | 109.5° | 109.4° |
| H131 | C13 | H132 | 109.2° | 109.5° |
| H181 | C18 | H182 | 109.5° | 109.5° |
| H181 | C18 | H183 | 109.4° | 109.5° |
| H182 | C18 | H183 | 109.5° | 109.5° |
| H141 | C14 | H142 | 112.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C16 | N15 | O17 | 179.7° | 179.9° |
| C18 | C16 | N15 | C14 | 179.2° | 180.0° |
| C18 | C16 | N15 | H15 | 0.8° | 0.0° |
| C16 | C18 | H181 | H182 | 120.0° | 120.1° |
| C16 | C18 | H181 | H183 | 120.0° | 120.0° |
| C16 | C18 | H182 | H183 | 120.0° | 120.0° |
| C16 | N15 | C14 | H15 | 180.0° | 180.0° |
| C16 | N15 | C14 | C13 | 90.1° | 180.0° |
| N15 | C16 | C18 | H181 | 79.1° | 0.1° |
| N15 | C16 | C18 | H182 | 160.9° | 120.0° |
| N15 | C16 | C18 | H183 | 40.9° | 120.0° |
| C16 | N15 | C14 | H141 | 29.9° | 60.1° |
| C16 | N15 | C14 | H142 | 151.5° | 60.0° |
| O17 | C16 | N15 | C14 | 0.5° | 0.1° |
| O17 | C16 | N15 | H15 | 179.5° | 179.9° |
| O17 | C16 | C18 | H181 | 100.6° | 180.0° |
| O17 | C16 | C18 | H182 | 19.4° | 59.9° |
| O17 | C16 | C18 | H183 | 139.4° | 60.1° |
| N15 | C14 | C13 | H141 | 120.0° | 120.0° |
| N15 | C14 | C13 | H142 | 118.4° | 120.0° |
| N15 | C14 | C13 | C12 | 159.4° | 180.0° |
| N15 | C14 | C13 | H131 | 80.5° | 60.0° |
| N15 | C14 | C13 | H132 | 39.3° | 60.0° |
| N15 | C14 | H141 | H142 | 118.5° | 120.1° |
| C14 | C13 | C12 | H131 | 120.0° | 120.0° |
| C14 | C13 | C12 | H132 | 120.2° | 120.0° |
| C14 | C13 | C12 | C2 | 111.3° | 89.9° |
| C14 | C13 | C12 | C11 | 69.1° | 90.0° |
| C14 | C13 | H131 | H132 | 120.1° | 120.0° |
| C13 | C14 | N15 | H15 | 89.8° | 0.0° |
| C13 | C14 | H141 | H142 | 118.5° | 120.0° |
| C13 | C12 | C2 | C11 | 179.7° | 180.0° |
| C13 | C12 | C2 | I1 | 0.1° | 0.3° |
| C13 | C12 | C2 | N3 | 179.8° | 180.0° |
| C13 | C12 | C11 | C10 | 0.1° | 0.0° |
| C13 | C12 | C11 | C4 | 179.8° | 180.0° |
| C12 | C13 | H131 | H132 | 120.1° | 120.0° |
| C12 | C13 | C14 | H141 | 39.4° | 60.0° |
| C12 | C13 | C14 | H142 | 82.2° | 60.0° |
| C12 | C2 | I1 | N3 | 179.7° | 179.6° |
| C2 | C12 | C11 | C10 | 179.6° | 179.9° |
| C2 | C12 | C11 | C4 | 0.1° | 0.0° |
| C12 | C2 | N3 | C4 | 0.1° | 0.1° |
| C2 | C12 | C13 | H131 | 8.7° | 150.1° |
| C2 | C12 | C13 | H132 | 128.5° | 30.0° |
| C12 | C2 | N3 | H3 | 179.9° | 180.0° |
| C11 | C12 | C2 | I1 | 179.6° | 179.7° |
| C11 | C12 | C2 | N3 | 0.2° | 0.0° |
| C12 | C11 | C10 | C4 | 179.7° | 179.9° |
| C12 | C11 | C10 | C7 | 179.4° | 180.0° |
| C12 | C11 | C4 | N3 | 0.1° | 0.0° |
| C12 | C11 | C4 | C5 | 179.8° | 179.9° |
| C11 | C12 | C13 | H131 | 170.9° | 30.0° |
| C11 | C12 | C13 | H132 | 51.1° | 150.0° |
| C12 | C11 | C10 | H10 | 0.6° | 0.0° |
| I1 | C2 | N3 | C4 | 179.7° | 179.8° |
| I1 | C2 | N3 | H3 | 0.3° | 0.4° |
| C2 | N3 | C4 | C11 | 0.0° | 0.1° |
| C2 | N3 | C4 | H3 | 180.0° | 179.9° |
| C2 | N3 | C4 | C5 | 179.7° | 180.0° |
| C11 | C10 | C7 | H10 | 180.0° | 179.9° |
| C11 | C10 | C7 | O8 | 179.2° | 180.0° |
| C11 | C10 | C7 | C6 | 0.4° | 0.1° |
| C10 | C11 | C4 | N3 | 179.7° | 180.0° |
| C10 | C11 | C4 | C5 | 0.0° | 0.1° |
| C7 | C10 | C11 | C4 | 0.3° | 0.1° |
| C10 | C7 | O8 | C6 | 179.6° | 180.0° |
| C10 | C7 | O8 | C9 | 176.7° | 180.0° |
| C10 | C7 | C6 | C5 | 0.1° | 0.1° |
| C10 | C7 | C6 | H6 | 179.8° | 180.0° |
| C11 | C4 | N3 | C5 | 179.7° | 179.9° |
| C11 | C4 | C5 | C6 | 0.3° | 0.1° |
| C11 | C4 | C5 | H5 | 179.7° | 180.0° |
| C11 | C4 | N3 | H3 | 180.0° | 180.0° |
| C4 | C11 | C10 | H10 | 179.7° | 180.0° |
| O8 | C7 | C6 | C5 | 179.4° | 180.0° |
| O8 | C7 | C6 | H6 | 0.6° | 0.0° |
| C7 | O8 | C9 | H91 | 88.1° | 180.0° |
| C7 | O8 | C9 | H92 | 152.0° | 60.0° |
| C7 | O8 | C9 | H93 | 31.9° | 60.0° |
| O8 | C7 | C10 | H10 | 0.8° | 0.0° |
| C9 | O8 | C7 | C6 | 2.9° | 0.0° |
| O8 | C9 | H91 | H92 | 120.0° | 120.0° |
| O8 | C9 | H91 | H93 | 120.0° | 120.1° |
| O8 | C9 | H92 | H93 | 120.0° | 120.0° |
| C7 | C6 | C5 | C4 | 0.2° | 0.1° |
| C7 | C6 | C5 | H6 | 180.0° | 180.0° |
| C7 | C6 | C5 | H5 | 179.8° | 180.0° |
| C6 | C7 | C10 | H10 | 179.6° | 180.0° |
| N3 | C4 | C5 | C6 | 179.4° | 180.0° |
| N3 | C4 | C5 | H5 | 0.6° | 0.2° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | H6 | 179.8° | 180.0° |
| C5 | C4 | N3 | H3 | 0.3° | 0.2° |
| H5 | C5 | C6 | H6 | 0.2° | 0.1° |
| H91 | C9 | H92 | H93 | 120.0° | 120.0° |
| H131 | C13 | C14 | H141 | 159.5° | 180.0° |
| H131 | C13 | C14 | H142 | 37.8° | 60.0° |
| H132 | C13 | C14 | H141 | 80.7° | 60.0° |
| H132 | C13 | C14 | H142 | 157.7° | 180.0° |
| H15 | N15 | C14 | H141 | 150.1° | 119.9° |
| H15 | N15 | C14 | H142 | 28.5° | 120.0° |
| H181 | C18 | H182 | H183 | 120.0° | 120.0° |
