MUJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C3 | doub | 1.33Å | 1.35Å | Aromatic |
| N1 | C5 | sing | 1.32Å | 1.35Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.43Å | Aromatic |
| C2 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| C2 | C7 | sing | 1.51Å | 1.52Å | |
| C3 | N26 | sing | 1.39Å | 1.33Å | |
| C4 | N6 | sing | 1.32Å | 1.34Å | Aromatic |
| C5 | N6 | doub | 1.32Å | 1.35Å | Aromatic |
| C5 | N27 | sing | 1.38Å | 1.33Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| C8 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | O16 | sing | 1.36Å | 1.37Å | |
| C12 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | O14 | sing | 1.36Å | 1.37Å | |
| O14 | C15 | sing | 1.43Å | 1.42Å | |
| O16 | C17 | sing | 1.43Å | 1.43Å | |
| C17 | C18 | sing | 1.51Å | 1.50Å | |
| C18 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C21 | sing | 1.39Å | 1.38Å | Aromatic |
| C21 | C23 | doub | 1.39Å | 1.38Å | Aromatic |
| C21 | O24 | sing | 1.36Å | 1.37Å | |
| C22 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| O24 | C25 | sing | 1.43Å | 1.42Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H71C | sing | 1.09Å | 1.10Å | |
| C7 | H72C | sing | 1.09Å | 1.10Å | |
| N26 | H261 | sing | 0.97Å | 1.00Å | |
| N26 | H262 | sing | 0.97Å | 1.00Å | |
| N27 | H271 | sing | 0.97Å | 1.00Å | |
| N27 | H272 | sing | 0.97Å | 1.00Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H153 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C25 | H253 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | N1 | C5 | 117.0° | 120.6° |
| N1 | C3 | C2 | 121.4° | 119.0° |
| N1 | C3 | N26 | 116.7° | 120.5° |
| N1 | C5 | N6 | 125.8° | 121.6° |
| N1 | C5 | N27 | 116.9° | 119.1° |
| C3 | C2 | C4 | 115.5° | 118.5° |
| C3 | C2 | C7 | 122.5° | 120.8° |
| C2 | C3 | N26 | 121.9° | 120.5° |
| C4 | C2 | C7 | 122.0° | 120.7° |
| C2 | C4 | N6 | 124.6° | 119.3° |
| C2 | C4 | H4 | 117.7° | 120.3° |
| C2 | C7 | C8 | 114.9° | 109.5° |
| C2 | C7 | H71C | 108.1° | 109.5° |
| C2 | C7 | H72C | 108.1° | 109.5° |
| C3 | N26 | H261 | 109.5° | 120.0° |
| C3 | N26 | H262 | 109.5° | 120.0° |
| C4 | N6 | C5 | 115.7° | 120.9° |
| N6 | C4 | H4 | 117.7° | 120.4° |
| N6 | C5 | N27 | 117.3° | 119.2° |
| C5 | N27 | H271 | 109.5° | 120.1° |
| C5 | N27 | H272 | 109.5° | 120.0° |
| C7 | C8 | C10 | 120.8° | 119.9° |
| C7 | C8 | C12 | 120.4° | 120.0° |
| C8 | C7 | H71C | 108.1° | 109.5° |
| C8 | C7 | H72C | 108.1° | 109.4° |
| C10 | C8 | C12 | 118.8° | 120.1° |
| C8 | C10 | C9 | 121.4° | 120.2° |
| C8 | C10 | H10 | 119.3° | 119.9° |
| C8 | C12 | C13 | 120.6° | 120.0° |
| C8 | C12 | H12 | 119.7° | 120.0° |
| C10 | C9 | C11 | 119.6° | 120.0° |
| C9 | C10 | H10 | 119.3° | 119.9° |
| C10 | C9 | H9 | 120.2° | 120.0° |
| C9 | C11 | C13 | 119.7° | 119.9° |
| C9 | C11 | O16 | 124.3° | 120.1° |
| C11 | C9 | H9 | 120.2° | 120.0° |
| C13 | C11 | O16 | 116.0° | 120.0° |
| C11 | C13 | C12 | 119.9° | 119.9° |
| C11 | C13 | O14 | 115.5° | 120.1° |
| C11 | O16 | C17 | 117.5° | 117.0° |
| C12 | C13 | O14 | 124.6° | 120.1° |
| C13 | C12 | H12 | 119.6° | 120.0° |
| C13 | O14 | C15 | 117.6° | 117.0° |
| O14 | C15 | H151 | 109.5° | 109.5° |
| O14 | C15 | H152 | 109.5° | 109.5° |
| O14 | C15 | H153 | 109.5° | 109.4° |
| O16 | C17 | C18 | 109.0° | 109.5° |
| O16 | C17 | H171 | 109.6° | 109.5° |
| O16 | C17 | H172 | 109.6° | 109.5° |
| C17 | C18 | C20 | 120.9° | 119.9° |
| C17 | C18 | C22 | 120.9° | 120.0° |
| C18 | C17 | H171 | 109.6° | 109.5° |
| C18 | C17 | H172 | 109.6° | 109.5° |
| C20 | C18 | C22 | 118.3° | 120.1° |
| C18 | C20 | C19 | 121.2° | 120.0° |
| C18 | C20 | H20 | 119.4° | 120.0° |
| C18 | C22 | C23 | 121.1° | 120.1° |
| C18 | C22 | H22 | 119.4° | 120.0° |
| C20 | C19 | C21 | 119.7° | 119.9° |
| C19 | C20 | H20 | 119.4° | 120.0° |
| C20 | C19 | H19 | 120.1° | 120.0° |
| C19 | C21 | C23 | 119.9° | 119.9° |
| C19 | C21 | O24 | 120.1° | 120.1° |
| C21 | C19 | H19 | 120.1° | 120.0° |
| C23 | C21 | O24 | 120.0° | 120.1° |
| C21 | C23 | C22 | 119.8° | 119.9° |
| C21 | C23 | H23 | 120.1° | 120.0° |
| C21 | O24 | C25 | 117.6° | 117.0° |
| C23 | C22 | H22 | 119.4° | 119.9° |
| C22 | C23 | H23 | 120.1° | 120.1° |
| O24 | C25 | H251 | 109.5° | 109.5° |
| O24 | C25 | H252 | 109.5° | 109.4° |
| O24 | C25 | H253 | 109.5° | 109.4° |
| H71C | C7 | H72C | 109.5° | 109.5° |
| H261 | N26 | H262 | 109.5° | 120.0° |
| H271 | N27 | H272 | 109.5° | 120.0° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H151 | C15 | H153 | 109.5° | 109.5° |
| H152 | C15 | H153 | 109.4° | 109.5° |
| H171 | C17 | H172 | 109.5° | 109.4° |
| H251 | C25 | H252 | 109.5° | 109.5° |
| H251 | C25 | H253 | 109.5° | 109.5° |
| H252 | C25 | H253 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C3 | C2 | N26 | 180.0° | 179.9° |
| N1 | C3 | C2 | C4 | 0.0° | 0.1° |
| N1 | C3 | C2 | C7 | 180.0° | 180.0° |
| C3 | N1 | C5 | N6 | 0.1° | 0.1° |
| C3 | N1 | C5 | N27 | 180.0° | 180.0° |
| N1 | C3 | N26 | H261 | 0.0° | 0.1° |
| N1 | C3 | N26 | H262 | 120.0° | 180.0° |
| C5 | N1 | C3 | C2 | 0.0° | 0.0° |
| C5 | N1 | C3 | N26 | 180.0° | 179.9° |
| N1 | C5 | N6 | C4 | 0.0° | 0.1° |
| N1 | C5 | N6 | N27 | 179.9° | 179.9° |
| N1 | C5 | N27 | H271 | 0.0° | 0.1° |
| N1 | C5 | N27 | H272 | 120.0° | 180.0° |
| C3 | C2 | C4 | C7 | 179.9° | 180.0° |
| C3 | C2 | C4 | N6 | 0.1° | 0.0° |
| C3 | C2 | C7 | C8 | 49.2° | 85.0° |
| C3 | C2 | C4 | H4 | 180.0° | 180.0° |
| C3 | C2 | C7 | H71C | 71.6° | 155.1° |
| C3 | C2 | C7 | H72C | 170.0° | 35.0° |
| C2 | C3 | N26 | H261 | 180.0° | 180.0° |
| C2 | C3 | N26 | H262 | 59.9° | 0.2° |
| C4 | C2 | C3 | N26 | 179.9° | 179.9° |
| C2 | C4 | N6 | H4 | 180.0° | 180.0° |
| C2 | C4 | N6 | C5 | 0.0° | 0.0° |
| C4 | C2 | C7 | C8 | 130.9° | 95.0° |
| C4 | C2 | C7 | H71C | 108.3° | 25.0° |
| C4 | C2 | C7 | H72C | 10.1° | 145.0° |
| C7 | C2 | C3 | N26 | 0.0° | 0.1° |
| C7 | C2 | C4 | N6 | 180.0° | 180.0° |
| C2 | C7 | C8 | H71C | 120.8° | 120.0° |
| C2 | C7 | C8 | H72C | 120.8° | 120.0° |
| C2 | C7 | C8 | C10 | 124.5° | 90.0° |
| C2 | C7 | C8 | C12 | 55.5° | 90.2° |
| C7 | C2 | C4 | H4 | 0.0° | 0.0° |
| C2 | C7 | H71C | H72C | 117.5° | 120.0° |
| C3 | N26 | H261 | H262 | 120.0° | 179.9° |
| C4 | N6 | C5 | N27 | 180.0° | 180.0° |
| C5 | N6 | C4 | H4 | 180.0° | 179.9° |
| N6 | C5 | N27 | H271 | 179.9° | 180.0° |
| N6 | C5 | N27 | H272 | 60.0° | 0.1° |
| C5 | N27 | H271 | H272 | 120.0° | 180.0° |
| C7 | C8 | C10 | C12 | 180.0° | 179.7° |
| C7 | C8 | C10 | C9 | 180.0° | 180.0° |
| C7 | C8 | C12 | C13 | 180.0° | 180.0° |
| C8 | C7 | H71C | H72C | 117.5° | 120.0° |
| C7 | C8 | C10 | H10 | 0.0° | 0.1° |
| C7 | C8 | C12 | H12 | 0.0° | 0.0° |
| C8 | C10 | C9 | H10 | 180.0° | 179.9° |
| C8 | C10 | C9 | C11 | 0.0° | 0.1° |
| C10 | C8 | C12 | C13 | 0.1° | 0.3° |
| C10 | C8 | C7 | H71C | 3.6° | 30.0° |
| C10 | C8 | C7 | H72C | 114.7° | 150.0° |
| C10 | C8 | C12 | H12 | 179.9° | 179.7° |
| C8 | C10 | C9 | H9 | 180.0° | 180.0° |
| C12 | C8 | C10 | C9 | 0.0° | 0.3° |
| C8 | C12 | C13 | C11 | 0.1° | 0.0° |
| C8 | C12 | C13 | H12 | 180.0° | 180.0° |
| C8 | C12 | C13 | O14 | 180.0° | 179.8° |
| C12 | C8 | C7 | H71C | 176.3° | 149.7° |
| C12 | C8 | C7 | H72C | 65.3° | 29.7° |
| C12 | C8 | C10 | H10 | 179.9° | 179.8° |
| C10 | C9 | C11 | H9 | 180.0° | 179.9° |
| C10 | C9 | C11 | C13 | 0.0° | 0.2° |
| C10 | C9 | C11 | O16 | 180.0° | 180.0° |
| C9 | C11 | C13 | O16 | 180.0° | 179.8° |
| C9 | C11 | C13 | C12 | 0.0° | 0.2° |
| C9 | C11 | C13 | O14 | 180.0° | 180.0° |
| C9 | C11 | O16 | C17 | 5.1° | 0.0° |
| C11 | C9 | C10 | H10 | 180.0° | 180.0° |
| C11 | C13 | C12 | O14 | 179.9° | 179.8° |
| C11 | C13 | O14 | C15 | 180.0° | 180.0° |
| C13 | C11 | O16 | C17 | 174.8° | 179.8° |
| C11 | C13 | C12 | H12 | 180.0° | 180.0° |
| C13 | C11 | C9 | H9 | 180.0° | 179.7° |
| O16 | C11 | C13 | C12 | 179.9° | 180.0° |
| O16 | C11 | C13 | O14 | 0.0° | 0.2° |
| C11 | O16 | C17 | C18 | 168.4° | 180.0° |
| O16 | C11 | C9 | H9 | 0.0° | 0.0° |
| C11 | O16 | C17 | H171 | 48.5° | 60.0° |
| C11 | O16 | C17 | H172 | 71.7° | 60.0° |
| C12 | C13 | O14 | C15 | 0.1° | 0.2° |
| O14 | C13 | C12 | H12 | 0.0° | 0.2° |
| C13 | O14 | C15 | H151 | 180.0° | 60.0° |
| C13 | O14 | C15 | H152 | 60.0° | 180.0° |
| C13 | O14 | C15 | H153 | 60.0° | 60.0° |
| O14 | C15 | H151 | H152 | 120.0° | 120.0° |
| O14 | C15 | H151 | H153 | 120.0° | 120.0° |
| O14 | C15 | H152 | H153 | 120.0° | 120.0° |
| O16 | C17 | C18 | H171 | 119.9° | 120.0° |
| O16 | C17 | C18 | H172 | 119.9° | 120.0° |
| O16 | C17 | C18 | C20 | 83.4° | 90.0° |
| O16 | C17 | C18 | C22 | 96.6° | 90.3° |
| O16 | C17 | H171 | H172 | 120.2° | 120.0° |
| C17 | C18 | C20 | C22 | 179.9° | 179.7° |
| C17 | C18 | C20 | C19 | 179.9° | 180.0° |
| C17 | C18 | C22 | C23 | 179.9° | 180.0° |
| C18 | C17 | H171 | H172 | 120.2° | 120.0° |
| C17 | C18 | C20 | H20 | 0.1° | 0.0° |
| C17 | C18 | C22 | H22 | 0.1° | 0.0° |
| C18 | C20 | C19 | H20 | 180.0° | 180.0° |
| C18 | C20 | C19 | C21 | 0.0° | 0.1° |
| C20 | C18 | C22 | C23 | 0.0° | 0.3° |
| C20 | C18 | C17 | H171 | 156.7° | 30.0° |
| C20 | C18 | C17 | H172 | 36.5° | 150.0° |
| C20 | C18 | C22 | H22 | 180.0° | 179.7° |
| C18 | C20 | C19 | H19 | 180.0° | 180.0° |
| C22 | C18 | C20 | C19 | 0.0° | 0.3° |
| C18 | C22 | C23 | C21 | 0.0° | 0.0° |
| C18 | C22 | C23 | H22 | 180.0° | 180.0° |
| C22 | C18 | C17 | H171 | 23.3° | 149.7° |
| C22 | C18 | C17 | H172 | 143.5° | 29.7° |
| C22 | C18 | C20 | H20 | 180.0° | 179.7° |
| C18 | C22 | C23 | H23 | 180.0° | 179.8° |
| C20 | C19 | C21 | H19 | 180.0° | 179.9° |
| C20 | C19 | C21 | C23 | 0.1° | 0.2° |
| C20 | C19 | C21 | O24 | 180.0° | 180.0° |
| C19 | C21 | C23 | O24 | 179.9° | 179.8° |
| C19 | C21 | C23 | C22 | 0.0° | 0.2° |
| C19 | C21 | O24 | C25 | 0.1° | 180.0° |
| C21 | C19 | C20 | H20 | 180.0° | 179.9° |
| C19 | C21 | C23 | H23 | 180.0° | 180.0° |
| C21 | C23 | C22 | H23 | 180.0° | 179.8° |
| C23 | C21 | O24 | C25 | 180.0° | 0.2° |
| C21 | C23 | C22 | H22 | 180.0° | 180.0° |
| C23 | C21 | C19 | H19 | 180.0° | 179.8° |
| O24 | C21 | C23 | C22 | 180.0° | 180.0° |
| O24 | C21 | C19 | H19 | 0.0° | 0.0° |
| O24 | C21 | C23 | H23 | 0.0° | 0.2° |
| C21 | O24 | C25 | H251 | 180.0° | 60.0° |
| C21 | O24 | C25 | H252 | 60.0° | 60.0° |
| C21 | O24 | C25 | H253 | 60.0° | 180.0° |
| O24 | C25 | H251 | H252 | 120.0° | 119.9° |
| O24 | C25 | H251 | H253 | 120.0° | 120.0° |
| O24 | C25 | H252 | H253 | 120.0° | 119.9° |
| H10 | C10 | C9 | H9 | 0.0° | 0.1° |
| H151 | C15 | H152 | H153 | 120.0° | 120.0° |
| H20 | C20 | C19 | H19 | 0.0° | 0.0° |
| H22 | C22 | C23 | H23 | 0.0° | 0.2° |
| H251 | C25 | H252 | H253 | 120.0° | 120.1° |
