CMB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C1 | HC1 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | sing | 1.39Å | 1.42Å | Aromatic |
| C3 | C4 | doub | 1.41Å | 1.39Å | Aromatic |
| C3 | N7 | sing | 1.37Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.46Å | Aromatic |
| C4 | C9 | sing | 1.42Å | 1.41Å | Aromatic |
| C5 | C6 | doub | 1.36Å | 1.42Å | Aromatic |
| C5 | C10 | sing | 1.51Å | 1.47Å | |
| C6 | HC6 | sing | 1.08Å | 1.08Å | |
| N7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| N7 | C17 | sing | 1.47Å | 1.47Å | |
| C8 | C9 | doub | 1.36Å | 1.45Å | Aromatic |
| C8 | C11 | sing | 1.47Å | 1.42Å | |
| C9 | HC9 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| C11 | N12 | sing | 1.35Å | 1.36Å | |
| C11 | O45 | doub | 1.22Å | 1.23Å | |
| N12 | C13 | sing | 1.46Å | 1.46Å | |
| N12 | H12 | sing | 0.97Å | 1.00Å | |
| C13 | C14 | sing | 1.51Å | 1.53Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C14 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C30 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.51Å | 1.51Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C18 | C21 | doub | 1.38Å | 1.41Å | Aromatic |
| C18 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.41Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | C23 | doub | 1.38Å | 1.41Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | C24 | sing | 1.40Å | 1.41Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | C25 | doub | 1.39Å | 1.39Å | Aromatic |
| C24 | C31 | sing | 1.48Å | 1.45Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C26 | C27 | doub | 1.38Å | 1.40Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | C28 | sing | 1.38Å | 1.40Å | Aromatic |
| C27 | CL1 | sing | 1.74Å | 1.76Å | |
| C28 | C29 | doub | 1.38Å | 1.41Å | Aromatic |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C29 | C30 | sing | 1.38Å | 1.41Å | Aromatic |
| C29 | CL2 | sing | 1.74Å | 1.76Å | |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C31 | N32 | doub | 1.30Å | 1.33Å | |
| C31 | N53 | sing | 1.38Å | 1.33Å | |
| N32 | H32 | sing | 0.97Å | 1.00Å | |
| N53 | H531 | sing | 0.97Å | 1.00Å | |
| N53 | H532 | sing | 0.97Å | 1.00Å | |
| C2 | HC2 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 118.2° | 120.7° |
| C2 | C1 | HC1 | 120.9° | 119.6° |
| C1 | C2 | C3 | 120.7° | 119.8° |
| C1 | C2 | HC2 | 119.6° | 120.1° |
| C6 | C1 | HC1 | 120.9° | 119.7° |
| C1 | C6 | C5 | 121.4° | 120.6° |
| C1 | C6 | HC6 | 119.3° | 119.7° |
| C2 | C3 | C4 | 122.7° | 119.4° |
| C2 | C3 | N7 | 128.1° | 133.2° |
| C3 | C2 | HC2 | 119.7° | 120.1° |
| C4 | C3 | N7 | 109.0° | 107.4° |
| C3 | C4 | C5 | 116.6° | 119.7° |
| C3 | C4 | C9 | 110.4° | 106.9° |
| C3 | N7 | C8 | 106.5° | 108.8° |
| C3 | N7 | C17 | 124.4° | 125.6° |
| C5 | C4 | C9 | 132.9° | 133.4° |
| C4 | C5 | C6 | 120.3° | 119.8° |
| C4 | C5 | C10 | 120.6° | 120.1° |
| C4 | C9 | C8 | 102.8° | 107.7° |
| C4 | C9 | HC9 | 128.6° | 126.1° |
| C6 | C5 | C10 | 119.1° | 120.1° |
| C5 | C6 | HC6 | 119.3° | 119.7° |
| C5 | C10 | H101 | 109.5° | 109.5° |
| C5 | C10 | H102 | 109.5° | 109.5° |
| C5 | C10 | H103 | 109.5° | 109.5° |
| C8 | N7 | C17 | 128.7° | 125.6° |
| N7 | C8 | C9 | 111.1° | 109.1° |
| N7 | C8 | C11 | 124.6° | 125.5° |
| N7 | C17 | C18 | 114.1° | 109.5° |
| N7 | C17 | H171 | 108.0° | 109.5° |
| N7 | C17 | H172 | 106.9° | 109.5° |
| C9 | C8 | C11 | 124.2° | 125.5° |
| C8 | C9 | HC9 | 128.6° | 126.1° |
| C8 | C11 | N12 | 118.4° | 120.0° |
| C8 | C11 | O45 | 120.8° | 120.0° |
| H101 | C10 | H102 | 109.4° | 109.5° |
| H101 | C10 | H103 | 109.5° | 109.4° |
| H102 | C10 | H103 | 109.5° | 109.5° |
| N12 | C11 | O45 | 120.7° | 120.0° |
| C11 | N12 | C13 | 119.8° | 120.0° |
| C11 | N12 | H12 | 120.1° | 120.0° |
| C13 | N12 | H12 | 120.1° | 120.1° |
| N12 | C13 | C14 | 117.2° | 109.4° |
| N12 | C13 | H131 | 107.0° | 109.5° |
| N12 | C13 | H132 | 105.2° | 109.5° |
| C14 | C13 | H131 | 107.0° | 109.4° |
| C14 | C13 | H132 | 105.2° | 109.5° |
| C13 | C14 | C26 | 119.5° | 120.0° |
| C13 | C14 | C30 | 121.9° | 120.0° |
| H131 | C13 | H132 | 115.7° | 109.5° |
| C26 | C14 | C30 | 118.5° | 120.0° |
| C14 | C26 | C27 | 121.9° | 120.1° |
| C14 | C26 | H26 | 119.1° | 119.9° |
| C14 | C30 | C29 | 121.0° | 120.0° |
| C14 | C30 | H30 | 119.5° | 120.0° |
| C18 | C17 | H171 | 107.9° | 109.4° |
| C18 | C17 | H172 | 106.9° | 109.5° |
| C17 | C18 | C21 | 124.8° | 120.0° |
| C17 | C18 | C25 | 114.1° | 119.9° |
| H171 | C17 | H172 | 113.2° | 109.5° |
| C21 | C18 | C25 | 120.9° | 120.1° |
| C18 | C21 | C22 | 120.0° | 120.3° |
| C18 | C21 | H21 | 120.0° | 119.8° |
| C18 | C25 | C24 | 119.7° | 119.8° |
| C18 | C25 | H251 | 120.2° | 120.1° |
| C22 | C21 | H21 | 120.0° | 119.9° |
| C21 | C22 | C23 | 118.6° | 120.1° |
| C21 | C22 | H22 | 120.7° | 120.0° |
| C23 | C22 | H22 | 120.7° | 119.9° |
| C22 | C23 | C24 | 120.5° | 119.9° |
| C22 | C23 | H23 | 119.8° | 120.1° |
| C24 | C23 | H23 | 119.8° | 120.0° |
| C23 | C24 | C25 | 120.2° | 119.7° |
| C23 | C24 | C31 | 124.0° | 120.1° |
| C25 | C24 | C31 | 115.7° | 120.1° |
| C24 | C25 | H251 | 120.2° | 120.1° |
| C24 | C31 | N32 | 122.9° | 120.0° |
| C24 | C31 | N53 | 115.6° | 120.0° |
| C27 | C26 | H26 | 119.1° | 120.0° |
| C26 | C27 | C28 | 118.8° | 120.0° |
| C26 | C27 | CL1 | 120.1° | 120.0° |
| C28 | C27 | CL1 | 121.0° | 120.0° |
| C27 | C28 | C29 | 120.6° | 119.9° |
| C27 | C28 | H28 | 119.7° | 120.0° |
| C29 | C28 | H28 | 119.7° | 120.1° |
| C28 | C29 | C30 | 119.2° | 120.0° |
| C28 | C29 | CL2 | 121.1° | 119.9° |
| C30 | C29 | CL2 | 119.6° | 120.0° |
| C29 | C30 | H30 | 119.5° | 120.0° |
| N32 | C31 | N53 | 121.5° | 120.0° |
| C31 | N32 | H32 | 109.5° | 120.0° |
| C31 | N53 | H531 | 109.5° | 120.0° |
| C31 | N53 | H532 | 125.3° | 120.0° |
| H531 | N53 | H532 | 125.2° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | HC1 | 180.0° | 179.7° |
| C1 | C2 | C3 | HC2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 1.4° | 0.0° |
| C1 | C2 | C3 | N7 | 173.9° | 179.9° |
| C2 | C1 | C6 | C5 | 1.4° | 0.0° |
| C2 | C1 | C6 | HC6 | 178.6° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C1 | C6 | C5 | C4 | 1.3° | 0.0° |
| C1 | C6 | C5 | HC6 | 180.0° | 180.0° |
| C1 | C6 | C5 | C10 | 177.1° | 180.0° |
| C6 | C1 | C2 | HC2 | 179.9° | 180.0° |
| HC1 | C1 | C2 | C3 | 179.9° | 179.7° |
| HC1 | C1 | C6 | C5 | 178.6° | 179.7° |
| HC1 | C1 | C6 | HC6 | 1.4° | 0.3° |
| HC1 | C1 | C2 | HC2 | 0.1° | 0.3° |
| C2 | C3 | C4 | N7 | 176.1° | 179.9° |
| C2 | C3 | C4 | C5 | 1.6° | 0.0° |
| C2 | C3 | C4 | C9 | 179.5° | 180.0° |
| C2 | C3 | N7 | C8 | 178.0° | 179.9° |
| C2 | C3 | N7 | C17 | 5.2° | 0.1° |
| C3 | C4 | C5 | C9 | 178.6° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C3 | C4 | C5 | C10 | 178.6° | 179.9° |
| C4 | C3 | N7 | C8 | 2.1° | 0.0° |
| C4 | C3 | N7 | C17 | 170.6° | 180.0° |
| C3 | C4 | C9 | C8 | 4.5° | 0.1° |
| C3 | C4 | C9 | HC9 | 175.5° | 180.0° |
| C4 | C3 | C2 | HC2 | 178.5° | 180.0° |
| N7 | C3 | C4 | C5 | 174.6° | 180.0° |
| N7 | C3 | C4 | C9 | 4.3° | 0.1° |
| C3 | N7 | C8 | C17 | 172.3° | 180.0° |
| C3 | N7 | C8 | C9 | 0.8° | 0.0° |
| C3 | N7 | C8 | C11 | 177.8° | 180.0° |
| C3 | N7 | C17 | C18 | 91.2° | 84.2° |
| C3 | N7 | C17 | H171 | 28.7° | 155.9° |
| C3 | N7 | C17 | H172 | 150.9° | 35.9° |
| N7 | C3 | C2 | HC2 | 6.1° | 0.1° |
| C4 | C5 | C6 | C10 | 178.4° | 180.0° |
| C4 | C5 | C6 | HC6 | 178.7° | 180.0° |
| C5 | C4 | C9 | C8 | 174.2° | 180.0° |
| C5 | C4 | C9 | HC9 | 5.8° | 0.0° |
| C4 | C5 | C10 | H101 | 155.2° | 90.0° |
| C4 | C5 | C10 | H102 | 84.8° | 150.0° |
| C4 | C5 | C10 | H103 | 35.2° | 30.0° |
| C9 | C4 | C5 | C6 | 178.9° | 180.0° |
| C9 | C4 | C5 | C10 | 2.8° | 0.0° |
| C4 | C9 | C8 | N7 | 3.3° | 0.0° |
| C4 | C9 | C8 | HC9 | 180.0° | 180.0° |
| C4 | C9 | C8 | C11 | 175.3° | 180.0° |
| C6 | C5 | C10 | H101 | 26.4° | 90.1° |
| C6 | C5 | C10 | H102 | 93.5° | 30.0° |
| C6 | C5 | C10 | H103 | 146.4° | 150.0° |
| C10 | C5 | C6 | HC6 | 2.9° | 0.0° |
| C5 | C10 | H101 | H102 | 120.0° | 120.0° |
| C5 | C10 | H101 | H103 | 120.0° | 120.0° |
| C5 | C10 | H102 | H103 | 120.0° | 120.0° |
| N7 | C8 | C9 | C11 | 178.6° | 180.0° |
| N7 | C8 | C9 | HC9 | 176.7° | 180.0° |
| N7 | C8 | C11 | N12 | 151.3° | 175.3° |
| N7 | C8 | C11 | O45 | 27.6° | 4.8° |
| C8 | N7 | C17 | C18 | 97.7° | 95.9° |
| C8 | N7 | C17 | H171 | 142.3° | 24.1° |
| C8 | N7 | C17 | H172 | 20.2° | 144.1° |
| C17 | N7 | C8 | C9 | 173.1° | 180.0° |
| C17 | N7 | C8 | C11 | 5.5° | 0.0° |
| N7 | C17 | C18 | H171 | 120.0° | 120.0° |
| N7 | C17 | C18 | H172 | 117.9° | 120.0° |
| N7 | C17 | H171 | H172 | 118.1° | 120.0° |
| N7 | C17 | C18 | C21 | 29.7° | 85.1° |
| N7 | C17 | C18 | C25 | 154.8° | 95.1° |
| C9 | C8 | C11 | N12 | 27.1° | 4.7° |
| C9 | C8 | C11 | O45 | 154.0° | 175.2° |
| C11 | C8 | C9 | HC9 | 4.7° | 0.0° |
| C8 | C11 | N12 | O45 | 178.9° | 179.9° |
| C8 | C11 | N12 | C13 | 179.6° | 175.0° |
| C8 | C11 | N12 | H12 | 0.4° | 5.1° |
| H101 | C10 | H102 | H103 | 120.0° | 120.0° |
| C11 | N12 | C13 | H12 | 180.0° | 179.9° |
| C11 | N12 | C13 | C14 | 69.1° | 180.0° |
| C11 | N12 | C13 | H131 | 170.9° | 60.0° |
| C11 | N12 | C13 | H132 | 47.4° | 60.1° |
| O45 | C11 | N12 | C13 | 0.7° | 5.0° |
| O45 | C11 | N12 | H12 | 179.3° | 174.9° |
| N12 | C13 | C14 | H131 | 120.0° | 120.0° |
| N12 | C13 | C14 | H132 | 116.4° | 120.0° |
| N12 | C13 | H131 | H132 | 116.9° | 120.1° |
| N12 | C13 | C14 | C26 | 167.7° | 90.0° |
| N12 | C13 | C14 | C30 | 17.1° | 90.3° |
| H12 | N12 | C13 | C14 | 110.9° | 0.0° |
| H12 | N12 | C13 | H131 | 9.1° | 119.9° |
| H12 | N12 | C13 | H132 | 132.6° | 120.0° |
| C14 | C13 | H131 | H132 | 116.8° | 120.0° |
| C13 | C14 | C26 | C30 | 175.4° | 179.7° |
| C13 | C14 | C26 | C27 | 174.1° | 180.0° |
| C13 | C14 | C26 | H26 | 5.9° | 0.0° |
| C13 | C14 | C30 | C29 | 174.0° | 179.8° |
| C13 | C14 | C30 | H30 | 6.0° | 0.0° |
| H131 | C13 | C14 | C26 | 72.3° | 30.0° |
| H131 | C13 | C14 | C30 | 102.9° | 149.7° |
| H132 | C13 | C14 | C26 | 51.2° | 150.0° |
| H132 | C13 | C14 | C30 | 133.5° | 29.7° |
| C14 | C26 | C27 | H26 | 180.0° | 179.9° |
| C14 | C26 | C27 | C28 | 1.0° | 0.0° |
| C14 | C26 | C27 | CL1 | 175.5° | 180.0° |
| C26 | C14 | C30 | C29 | 1.3° | 0.5° |
| C26 | C14 | C30 | H30 | 178.7° | 179.7° |
| C30 | C14 | C26 | C27 | 1.3° | 0.2° |
| C30 | C14 | C26 | H26 | 178.7° | 179.7° |
| C14 | C30 | C29 | C28 | 1.1° | 0.5° |
| C14 | C30 | C29 | H30 | 180.0° | 179.8° |
| C14 | C30 | C29 | CL2 | 176.4° | 179.7° |
| C18 | C17 | H171 | H172 | 118.1° | 120.0° |
| C17 | C18 | C21 | C25 | 175.2° | 179.8° |
| C17 | C18 | C21 | C22 | 171.1° | 180.0° |
| C17 | C18 | C21 | H21 | 9.0° | 0.0° |
| C17 | C18 | C25 | C24 | 172.4° | 179.7° |
| C17 | C18 | C25 | H251 | 7.5° | 0.1° |
| H171 | C17 | C18 | C21 | 149.7° | 34.9° |
| H171 | C17 | C18 | C25 | 34.8° | 144.9° |
| H172 | C17 | C18 | C21 | 88.2° | 154.9° |
| H172 | C17 | C18 | C25 | 87.3° | 24.9° |
| C18 | C21 | C22 | H21 | 180.0° | 180.0° |
| C18 | C21 | C22 | C23 | 1.5° | 0.0° |
| C18 | C21 | C22 | H22 | 178.5° | 180.0° |
| C21 | C18 | C25 | C24 | 3.2° | 0.5° |
| C21 | C18 | C25 | H251 | 176.8° | 179.7° |
| C25 | C18 | C21 | C22 | 4.1° | 0.2° |
| C25 | C18 | C21 | H21 | 175.9° | 179.8° |
| C18 | C25 | C24 | C23 | 0.3° | 0.5° |
| C18 | C25 | C24 | H251 | 180.0° | 179.8° |
| C18 | C25 | C24 | C31 | 178.4° | 179.8° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 2.0° | 0.1° |
| C21 | C22 | C23 | H23 | 178.0° | 180.0° |
| H21 | C21 | C22 | C23 | 178.5° | 180.0° |
| H21 | C21 | C22 | H22 | 1.5° | 0.0° |
| C22 | C23 | C24 | H23 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 2.9° | 0.3° |
| C22 | C23 | C24 | C31 | 175.6° | 180.0° |
| H22 | C22 | C23 | C24 | 178.0° | 179.9° |
| H22 | C22 | C23 | H23 | 2.0° | 0.0° |
| C23 | C24 | C25 | C31 | 178.6° | 179.7° |
| C23 | C24 | C25 | H251 | 179.7° | 179.7° |
| C23 | C24 | C31 | N32 | 16.5° | 180.0° |
| C23 | C24 | C31 | N53 | 166.1° | 0.1° |
| H23 | C23 | C24 | C25 | 177.1° | 179.8° |
| H23 | C23 | C24 | C31 | 4.4° | 0.1° |
| C25 | C24 | C31 | N32 | 165.0° | 0.3° |
| C25 | C24 | C31 | N53 | 12.5° | 179.7° |
| C31 | C24 | C25 | H251 | 1.7° | 0.0° |
| C24 | C31 | N32 | N53 | 177.3° | 180.0° |
| C24 | C31 | N32 | H32 | 180.0° | 180.0° |
| C24 | C31 | N53 | H531 | 1.1° | 0.0° |
| C24 | C31 | N53 | H532 | 178.9° | 179.9° |
| C26 | C27 | C28 | CL1 | 176.5° | 180.0° |
| C26 | C27 | C28 | C29 | 0.7° | 0.1° |
| C26 | C27 | C28 | H28 | 179.3° | 179.9° |
| H26 | C26 | C27 | C28 | 179.0° | 180.0° |
| H26 | C26 | C27 | CL1 | 4.5° | 0.1° |
| C27 | C28 | C29 | H28 | 180.0° | 180.0° |
| C27 | C28 | C29 | C30 | 0.7° | 0.2° |
| C27 | C28 | C29 | CL2 | 176.6° | 180.0° |
| CL1 | C27 | C28 | C29 | 175.8° | 180.0° |
| CL1 | C27 | C28 | H28 | 4.2° | 0.0° |
| C28 | C29 | C30 | CL2 | 177.4° | 179.8° |
| C28 | C29 | C30 | H30 | 178.9° | 179.8° |
| H28 | C28 | C29 | C30 | 179.3° | 179.8° |
| H28 | C28 | C29 | CL2 | 3.4° | 0.0° |
| CL2 | C29 | C30 | H30 | 3.6° | 0.1° |
| N32 | C31 | N53 | H531 | 178.5° | 180.0° |
| N32 | C31 | N53 | H532 | 1.4° | 0.1° |
| N53 | C31 | N32 | H32 | 2.7° | 0.0° |
| C31 | N53 | H531 | H532 | 180.0° | 179.9° |
