MX5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.54Å | |
| C1 | C6 | doub | 1.39Å | 1.43Å | Aromatic |
| C1 | C7 | sing | 1.39Å | 1.45Å | Aromatic |
| C2 | C19 | sing | 1.53Å | 1.56Å | |
| C2 | H2C1 | sing | 1.09Å | 1.10Å | |
| C2 | H2C2 | sing | 1.09Å | 1.10Å | |
| N20 | N2 | sing | 1.37Å | 1.45Å | |
| N20 | H201 | sing | 1.01Å | 1.00Å | |
| N20 | H202 | sing | 1.01Å | 1.00Å | |
| C4 | C5 | doub | 1.38Å | 1.42Å | Aromatic |
| C4 | C24 | sing | 1.38Å | 1.43Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | sing | 1.38Å | 1.42Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | N3 | sing | 1.40Å | 1.49Å | |
| C7 | C24 | doub | 1.39Å | 1.44Å | Aromatic |
| C9 | C10 | sing | 1.53Å | 1.57Å | |
| C9 | C15 | sing | 1.51Å | 1.54Å | |
| C9 | H9C1 | sing | 1.09Å | 1.10Å | |
| C9 | H9C2 | sing | 1.09Å | 1.10Å | |
| C10 | C11 | sing | 1.51Å | 1.53Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C11 | N2 | sing | 1.35Å | 1.37Å | |
| C11 | O6 | doub | 1.21Å | 1.23Å | |
| C15 | N3 | sing | 1.35Å | 1.41Å | |
| C15 | O4 | doub | 1.21Å | 1.23Å | |
| C12 | C13 | sing | 1.51Å | 1.50Å | |
| C12 | N2 | sing | 1.47Å | 1.48Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C13 | O7 | doub | 1.21Å | 1.22Å | |
| C13 | O8 | sing | 1.34Å | 1.33Å | |
| C14 | N3 | sing | 1.47Å | 1.50Å | |
| C14 | C19 | sing | 1.53Å | 1.56Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| O8 | H8 | sing | 0.97Å | 0.95Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.5° | 118.9° |
| C2 | C1 | C7 | 118.4° | 121.5° |
| C1 | C2 | C19 | 106.6° | 110.5° |
| C1 | C2 | H2C1 | 111.1° | 109.3° |
| C1 | C2 | H2C2 | 110.4° | 109.3° |
| C6 | C1 | C7 | 121.0° | 119.5° |
| C1 | C6 | C5 | 120.2° | 120.3° |
| C1 | C6 | H6 | 119.9° | 119.9° |
| C1 | C7 | N3 | 119.1° | 120.7° |
| C1 | C7 | C24 | 117.6° | 120.0° |
| C19 | C2 | H2C1 | 111.1° | 109.3° |
| C19 | C2 | H2C2 | 110.4° | 109.3° |
| C2 | C19 | C14 | 108.8° | 108.8° |
| C2 | C19 | H191 | 109.8° | 109.6° |
| C2 | C19 | H192 | 109.7° | 109.6° |
| H2C1 | C2 | H2C2 | 107.3° | 109.2° |
| N2 | N20 | H201 | 109.5° | 106.7° |
| N2 | N20 | H202 | 109.5° | 106.7° |
| N20 | N2 | C11 | 124.3° | 120.0° |
| N20 | N2 | C12 | 117.0° | 120.0° |
| H201 | N20 | H202 | 109.5° | 106.7° |
| C5 | C4 | C24 | 120.3° | 119.9° |
| C5 | C4 | H4 | 119.9° | 120.0° |
| C4 | C5 | C6 | 119.8° | 120.1° |
| C4 | C5 | H5 | 120.1° | 120.0° |
| C24 | C4 | H4 | 119.9° | 120.1° |
| C4 | C24 | C7 | 121.1° | 120.1° |
| C4 | C24 | H24 | 119.4° | 120.0° |
| C6 | C5 | H5 | 120.1° | 119.9° |
| C5 | C6 | H6 | 119.9° | 119.8° |
| N3 | C7 | C24 | 123.3° | 119.2° |
| C7 | N3 | C15 | 123.3° | 120.6° |
| C7 | N3 | C14 | 118.1° | 118.9° |
| C7 | C24 | H24 | 119.5° | 119.9° |
| C10 | C9 | C15 | 113.2° | 109.5° |
| C10 | C9 | H9C1 | 107.4° | 109.5° |
| C10 | C9 | H9C2 | 108.2° | 109.5° |
| C9 | C10 | C11 | 113.9° | 109.4° |
| C9 | C10 | H101 | 107.0° | 109.4° |
| C9 | C10 | H102 | 108.0° | 109.5° |
| C15 | C9 | H9C1 | 107.4° | 109.4° |
| C15 | C9 | H9C2 | 108.3° | 109.5° |
| C9 | C15 | N3 | 123.2° | 120.0° |
| C9 | C15 | O4 | 114.1° | 120.0° |
| H9C1 | C9 | H9C2 | 112.5° | 109.5° |
| C11 | C10 | H101 | 107.0° | 109.5° |
| C11 | C10 | H102 | 108.0° | 109.5° |
| C10 | C11 | N2 | 121.1° | 120.0° |
| C10 | C11 | O6 | 117.6° | 120.0° |
| H101 | C10 | H102 | 113.0° | 109.5° |
| N2 | C11 | O6 | 121.3° | 120.0° |
| C11 | N2 | C12 | 118.7° | 120.0° |
| N3 | C15 | O4 | 122.7° | 120.0° |
| C15 | N3 | C14 | 118.6° | 120.5° |
| C13 | C12 | N2 | 113.3° | 109.5° |
| C13 | C12 | H121 | 107.3° | 109.5° |
| C13 | C12 | H122 | 108.2° | 109.4° |
| C12 | C13 | O7 | 122.8° | 120.0° |
| C12 | C13 | O8 | 115.4° | 120.0° |
| N2 | C12 | H121 | 107.3° | 109.5° |
| N2 | C12 | H122 | 108.2° | 109.5° |
| H121 | C12 | H122 | 112.5° | 109.4° |
| O7 | C13 | O8 | 121.7° | 120.0° |
| C13 | O8 | H8 | 109.5° | 120.0° |
| N3 | C14 | C19 | 115.5° | 107.8° |
| N3 | C14 | H141 | 106.1° | 109.8° |
| N3 | C14 | H142 | 107.5° | 109.8° |
| C19 | C14 | H141 | 106.1° | 109.8° |
| C19 | C14 | H142 | 107.5° | 109.8° |
| C14 | C19 | H191 | 109.8° | 109.6° |
| C14 | C19 | H192 | 109.7° | 109.6° |
| H141 | C14 | H142 | 114.3° | 109.8° |
| H191 | C19 | H192 | 109.0° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C7 | 179.9° | 179.7° |
| C1 | C2 | C19 | H2C1 | 121.1° | 120.2° |
| C1 | C2 | C19 | H2C2 | 120.0° | 120.3° |
| C1 | C2 | H2C1 | H2C2 | 120.8° | 119.4° |
| C2 | C1 | C6 | C5 | 179.8° | 179.9° |
| C2 | C1 | C6 | H6 | 0.2° | 0.1° |
| C2 | C1 | C7 | N3 | 0.1° | 0.8° |
| C2 | C1 | C7 | C24 | 179.7° | 179.9° |
| C1 | C2 | C19 | C14 | 63.9° | 51.4° |
| C1 | C2 | C19 | H191 | 56.4° | 68.4° |
| C1 | C2 | C19 | H192 | 176.1° | 171.2° |
| C6 | C1 | C2 | C19 | 136.0° | 159.4° |
| C6 | C1 | C2 | H2C1 | 14.9° | 39.1° |
| C6 | C1 | C2 | H2C2 | 104.0° | 80.3° |
| C1 | C6 | C5 | C4 | 0.0° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 180.0° | 180.0° |
| C6 | C1 | C7 | N3 | 179.8° | 179.4° |
| C6 | C1 | C7 | C24 | 0.2° | 0.4° |
| C7 | C1 | C2 | C19 | 43.9° | 20.9° |
| C7 | C1 | C2 | H2C1 | 165.0° | 141.1° |
| C7 | C1 | C2 | H2C2 | 76.1° | 99.4° |
| C1 | C7 | C24 | C4 | 0.2° | 0.4° |
| C7 | C1 | C6 | C5 | 0.1° | 0.1° |
| C7 | C1 | C6 | H6 | 179.9° | 179.8° |
| C1 | C7 | N3 | C24 | 179.6° | 179.1° |
| C1 | C7 | N3 | C15 | 155.3° | 166.4° |
| C1 | C7 | N3 | C14 | 24.1° | 13.8° |
| C1 | C7 | C24 | H24 | 179.8° | 179.9° |
| C19 | C2 | H2C1 | H2C2 | 120.8° | 119.5° |
| C2 | C19 | C14 | N3 | 43.2° | 63.2° |
| C2 | C19 | C14 | H191 | 120.3° | 119.8° |
| C2 | C19 | C14 | H192 | 120.0° | 119.8° |
| C2 | C19 | C14 | H141 | 74.0° | 177.2° |
| C2 | C19 | C14 | H142 | 163.3° | 56.3° |
| C2 | C19 | H191 | H192 | 120.2° | 120.3° |
| H2C1 | C2 | C19 | C14 | 175.0° | 171.6° |
| H2C1 | C2 | C19 | H191 | 64.8° | 51.9° |
| H2C1 | C2 | C19 | H192 | 55.0° | 68.6° |
| H2C2 | C2 | C19 | C14 | 56.1° | 68.9° |
| H2C2 | C2 | C19 | H191 | 176.4° | 171.3° |
| H2C2 | C2 | C19 | H192 | 63.9° | 50.9° |
| N2 | N20 | H201 | H202 | 120.0° | 113.8° |
| N20 | N2 | C11 | C10 | 0.6° | 0.0° |
| N20 | N2 | C11 | C12 | 179.2° | 180.0° |
| N20 | N2 | C11 | O6 | 180.0° | 180.0° |
| N20 | N2 | C12 | C13 | 40.1° | 90.0° |
| N20 | N2 | C12 | H121 | 78.2° | 30.0° |
| N20 | N2 | C12 | H122 | 160.2° | 150.0° |
| H201 | N20 | N2 | C11 | 121.2° | 0.0° |
| H201 | N20 | N2 | C12 | 59.5° | 180.0° |
| H202 | N20 | N2 | C11 | 118.8° | 113.8° |
| H202 | N20 | N2 | C12 | 60.5° | 66.2° |
| C5 | C4 | C24 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C5 | C4 | C24 | C7 | 0.2° | 0.3° |
| C5 | C4 | C24 | H24 | 179.8° | 180.0° |
| C24 | C4 | C5 | C6 | 0.0° | 0.1° |
| C24 | C4 | C5 | H5 | 179.9° | 179.9° |
| C4 | C24 | C7 | N3 | 179.8° | 179.5° |
| C4 | C24 | C7 | H24 | 180.0° | 179.7° |
| H4 | C4 | C5 | C6 | 180.0° | 180.0° |
| H4 | C4 | C5 | H5 | 0.1° | 0.0° |
| H4 | C4 | C24 | C7 | 179.9° | 179.7° |
| H4 | C4 | C24 | H24 | 0.1° | 0.0° |
| H5 | C5 | C6 | H6 | 0.0° | 0.0° |
| C7 | N3 | C15 | C9 | 179.8° | 172.6° |
| C7 | N3 | C15 | C14 | 179.4° | 179.8° |
| C7 | N3 | C15 | O4 | 0.0° | 7.3° |
| C7 | N3 | C14 | C19 | 1.0° | 44.8° |
| C7 | N3 | C14 | H141 | 118.3° | 164.4° |
| C7 | N3 | C14 | H142 | 119.0° | 74.7° |
| N3 | C7 | C24 | H24 | 0.2° | 0.8° |
| C24 | C7 | N3 | C15 | 25.2° | 12.7° |
| C24 | C7 | N3 | C14 | 155.4° | 167.1° |
| C10 | C9 | C15 | H9C1 | 118.4° | 120.0° |
| C10 | C9 | C15 | H9C2 | 120.0° | 120.0° |
| C10 | C9 | H9C1 | H9C2 | 118.9° | 120.0° |
| C9 | C10 | C11 | H101 | 118.0° | 119.9° |
| C9 | C10 | C11 | H102 | 120.0° | 120.0° |
| C9 | C10 | H101 | H102 | 118.7° | 120.0° |
| C9 | C10 | C11 | N2 | 158.1° | 180.0° |
| C9 | C10 | C11 | O6 | 22.5° | 0.0° |
| C10 | C9 | C15 | N3 | 172.7° | 176.2° |
| C10 | C9 | C15 | O4 | 7.4° | 3.7° |
| C15 | C9 | H9C1 | H9C2 | 119.0° | 120.0° |
| C15 | C9 | C10 | C11 | 129.2° | 180.0° |
| C15 | C9 | C10 | H101 | 112.7° | 60.0° |
| C15 | C9 | C10 | H102 | 9.2° | 60.0° |
| C9 | C15 | N3 | O4 | 179.9° | 179.9° |
| C9 | C15 | N3 | C14 | 0.4° | 7.2° |
| H9C1 | C9 | C10 | C11 | 112.4° | 60.0° |
| H9C1 | C9 | C10 | H101 | 5.6° | 180.0° |
| H9C1 | C9 | C10 | H102 | 127.6° | 60.0° |
| H9C1 | C9 | C15 | N3 | 69.0° | 63.8° |
| H9C1 | C9 | C15 | O4 | 110.9° | 116.3° |
| H9C2 | C9 | C10 | C11 | 9.2° | 60.0° |
| H9C2 | C9 | C10 | H101 | 127.2° | 60.0° |
| H9C2 | C9 | C10 | H102 | 110.8° | 180.0° |
| H9C2 | C9 | C15 | N3 | 52.7° | 56.2° |
| H9C2 | C9 | C15 | O4 | 127.4° | 123.7° |
| C11 | C10 | H101 | H102 | 118.8° | 120.1° |
| C10 | C11 | N2 | O6 | 179.4° | 180.0° |
| C10 | C11 | N2 | C12 | 178.7° | 180.0° |
| H101 | C10 | C11 | N2 | 83.9° | 60.1° |
| H101 | C10 | C11 | O6 | 95.5° | 119.9° |
| H102 | C10 | C11 | N2 | 38.1° | 60.0° |
| H102 | C10 | C11 | O6 | 142.5° | 120.0° |
| C11 | N2 | C12 | C13 | 140.6° | 90.0° |
| C11 | N2 | C12 | H121 | 101.1° | 150.0° |
| C11 | N2 | C12 | H122 | 20.5° | 30.0° |
| O6 | C11 | N2 | C12 | 0.7° | 0.0° |
| C15 | N3 | C14 | C19 | 178.5° | 135.4° |
| C15 | N3 | C14 | H141 | 61.2° | 15.8° |
| C15 | N3 | C14 | H142 | 61.5° | 105.1° |
| O4 | C15 | N3 | C14 | 179.4° | 172.9° |
| C13 | C12 | N2 | H121 | 118.3° | 120.1° |
| C13 | C12 | N2 | H122 | 120.0° | 120.0° |
| C13 | C12 | H121 | H122 | 119.0° | 119.9° |
| C12 | C13 | O7 | O8 | 179.2° | 180.0° |
| C12 | C13 | O8 | H8 | 179.3° | 180.0° |
| N2 | C12 | H121 | H122 | 118.9° | 120.0° |
| N2 | C12 | C13 | O7 | 42.4° | 0.1° |
| N2 | C12 | C13 | O8 | 138.3° | 180.0° |
| H121 | C12 | C13 | O7 | 160.8° | 120.0° |
| H121 | C12 | C13 | O8 | 20.0° | 59.9° |
| H122 | C12 | C13 | O7 | 77.6° | 120.1° |
| H122 | C12 | C13 | O8 | 101.7° | 60.0° |
| O7 | C13 | O8 | H8 | 0.0° | 0.0° |
| N3 | C14 | C19 | H141 | 117.3° | 119.6° |
| N3 | C14 | C19 | H142 | 120.0° | 119.5° |
| N3 | C14 | H141 | H142 | 118.3° | 120.8° |
| N3 | C14 | C19 | H191 | 77.0° | 56.5° |
| N3 | C14 | C19 | H192 | 163.2° | 177.0° |
| C19 | C14 | H141 | H142 | 118.3° | 120.8° |
| C14 | C19 | H191 | H192 | 120.2° | 120.3° |
| H141 | C14 | C19 | H191 | 165.7° | 63.1° |
| H141 | C14 | C19 | H192 | 45.9° | 57.4° |
| H142 | C14 | C19 | H191 | 43.0° | 176.1° |
| H142 | C14 | C19 | H192 | 76.8° | 63.5° |
