TRR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.32Å | 1.38Å | Aromatic |
| N1 | C6 | sing | 1.32Å | 1.37Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 0.98Å | |
| C2 | N2 | sing | 1.38Å | 1.38Å | |
| C2 | N3 | sing | 1.32Å | 1.38Å | Aromatic |
| N2 | H21 | sing | 0.97Å | 0.99Å | |
| N2 | H22 | sing | 0.97Å | 0.99Å | |
| N3 | C4 | doub | 1.33Å | 1.38Å | Aromatic |
| C4 | N4 | sing | 1.39Å | 1.38Å | |
| C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| N4 | H41 | sing | 0.97Å | 0.99Å | |
| N4 | H42 | sing | 0.97Å | 0.99Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C7 | sing | 1.51Å | 1.51Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | C11 | sing | 1.51Å | 1.50Å | |
| C7 | H71 | sing | 1.09Å | 1.09Å | |
| C7 | H72 | sing | 1.09Å | 1.09Å | |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | O13 | sing | 1.36Å | 1.39Å | |
| C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | O14 | sing | 1.36Å | 1.38Å | |
| C15 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | O15 | sing | 1.36Å | 1.39Å | |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| O13 | C17 | sing | 1.43Å | 1.41Å | |
| O14 | C18 | sing | 1.43Å | 1.40Å | |
| O15 | C19 | sing | 1.43Å | 1.41Å | |
| C17 | H171 | sing | 1.09Å | 1.09Å | |
| C17 | H172 | sing | 1.09Å | 1.09Å | |
| C17 | H173 | sing | 1.09Å | 1.09Å | |
| C18 | H181 | sing | 1.09Å | 1.09Å | |
| C18 | H182 | sing | 1.09Å | 1.09Å | |
| C18 | H183 | sing | 1.09Å | 1.09Å | |
| C19 | H191 | sing | 1.09Å | 1.09Å | |
| C19 | H192 | sing | 1.09Å | 1.09Å | |
| C19 | H193 | sing | 1.09Å | 1.09Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 120.4° | 121.0° |
| C2 | N1 | H1 | 119.8° | 119.5° |
| N1 | C2 | N2 | 119.9° | 119.2° |
| N1 | C2 | N3 | 119.9° | 121.6° |
| C6 | N1 | H1 | 119.8° | 119.6° |
| N1 | C6 | C5 | 120.1° | 119.3° |
| N1 | C6 | H6 | 119.9° | 120.4° |
| N2 | C2 | N3 | 120.2° | 119.2° |
| C2 | N2 | H21 | 120.6° | 120.0° |
| C2 | N2 | H22 | 120.4° | 120.0° |
| C2 | N3 | C4 | 120.2° | 120.6° |
| H21 | N2 | H22 | 119.0° | 120.0° |
| N3 | C4 | N4 | 120.0° | 120.5° |
| N3 | C4 | C5 | 120.0° | 119.0° |
| N4 | C4 | C5 | 120.1° | 120.4° |
| C4 | N4 | H41 | 120.5° | 119.9° |
| C4 | N4 | H42 | 120.5° | 120.0° |
| C4 | C5 | C6 | 119.5° | 118.5° |
| C4 | C5 | C7 | 120.2° | 120.8° |
| H41 | N4 | H42 | 119.0° | 120.0° |
| C6 | C5 | C7 | 120.3° | 120.7° |
| C5 | C6 | H6 | 120.0° | 120.4° |
| C5 | C7 | C11 | 113.2° | 109.5° |
| C5 | C7 | H71 | 108.8° | 109.4° |
| C5 | C7 | H72 | 108.9° | 109.5° |
| C11 | C7 | H71 | 109.2° | 109.5° |
| C11 | C7 | H72 | 108.4° | 109.5° |
| C7 | C11 | C12 | 120.0° | 119.9° |
| C7 | C11 | C16 | 119.9° | 119.9° |
| H71 | C7 | H72 | 108.3° | 109.4° |
| C12 | C11 | C16 | 120.1° | 120.2° |
| C11 | C12 | C13 | 120.0° | 120.1° |
| C11 | C12 | H12 | 119.9° | 120.0° |
| C11 | C16 | C15 | 120.1° | 120.1° |
| C11 | C16 | H16 | 119.9° | 119.9° |
| C13 | C12 | H12 | 120.1° | 120.0° |
| C12 | C13 | C14 | 119.8° | 119.9° |
| C12 | C13 | O13 | 120.7° | 120.1° |
| C14 | C13 | O13 | 119.5° | 120.0° |
| C13 | C14 | C15 | 120.2° | 119.8° |
| C13 | C14 | O14 | 119.9° | 120.1° |
| C13 | O13 | C17 | 119.2° | 106.8° |
| C15 | C14 | O14 | 119.9° | 120.1° |
| C14 | C15 | C16 | 119.8° | 119.9° |
| C14 | C15 | O15 | 119.5° | 120.1° |
| C14 | O14 | C18 | 117.9° | 106.8° |
| C16 | C15 | O15 | 120.8° | 120.1° |
| C15 | C16 | H16 | 120.1° | 119.9° |
| C15 | O15 | C19 | 119.1° | 106.8° |
| O13 | C17 | H171 | 111.4° | 109.5° |
| O13 | C17 | H172 | 111.4° | 109.5° |
| O13 | C17 | H173 | 111.4° | 109.5° |
| O14 | C18 | H181 | 111.4° | 109.5° |
| O14 | C18 | H182 | 111.5° | 109.5° |
| O14 | C18 | H183 | 111.4° | 109.4° |
| O15 | C19 | H191 | 111.4° | 109.5° |
| O15 | C19 | H192 | 111.4° | 109.4° |
| O15 | C19 | H193 | 111.5° | 109.5° |
| H171 | C17 | H172 | 107.5° | 109.5° |
| H171 | C17 | H173 | 107.5° | 109.5° |
| H172 | C17 | H173 | 107.4° | 109.4° |
| H181 | C18 | H182 | 107.4° | 109.5° |
| H181 | C18 | H183 | 107.4° | 109.5° |
| H182 | C18 | H183 | 107.5° | 109.5° |
| H191 | C19 | H192 | 107.4° | 109.5° |
| H191 | C19 | H193 | 107.4° | 109.4° |
| H192 | C19 | H193 | 107.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C6 | H1 | 179.9° | 179.9° |
| N1 | C2 | N2 | N3 | 180.0° | 179.9° |
| N1 | C2 | N2 | H21 | 0.0° | 0.1° |
| N1 | C2 | N2 | H22 | 180.0° | 180.0° |
| N1 | C2 | N3 | C4 | NaN° | 0.3° |
| C2 | N1 | C6 | C5 | 0.0° | 0.1° |
| C2 | N1 | C6 | H6 | 180.0° | 180.0° |
| C6 | N1 | C2 | N2 | 180.0° | 180.0° |
| C6 | N1 | C2 | N3 | 0.0° | 0.1° |
| N1 | C6 | C5 | C4 | 0.0° | 0.3° |
| N1 | C6 | C5 | H6 | 180.0° | 179.9° |
| N1 | C6 | C5 | C7 | 179.9° | 179.9° |
| H1 | N1 | C2 | N2 | 0.0° | 0.1° |
| H1 | N1 | C2 | N3 | 180.0° | 180.0° |
| H1 | N1 | C6 | C5 | 180.0° | 180.0° |
| H1 | N1 | C6 | H6 | 0.0° | 0.0° |
| C2 | N2 | H21 | H22 | 180.0° | 179.9° |
| N2 | C2 | N3 | C4 | 180.0° | 179.8° |
| N3 | C2 | N2 | H21 | 180.0° | 180.0° |
| N3 | C2 | N2 | H22 | 0.0° | 0.1° |
| C2 | N3 | C4 | N4 | 180.0° | 180.0° |
| C2 | N3 | C4 | C5 | 0.0° | 0.5° |
| N3 | C4 | N4 | C5 | 180.0° | 179.5° |
| N3 | C4 | N4 | H41 | 180.0° | 0.0° |
| N3 | C4 | N4 | H42 | 0.0° | 180.0° |
| N3 | C4 | C5 | C6 | 0.0° | 0.5° |
| N3 | C4 | C5 | C7 | 179.9° | 179.8° |
| C4 | N4 | H41 | H42 | 180.0° | 180.0° |
| N4 | C4 | C5 | C6 | 180.0° | 179.9° |
| N4 | C4 | C5 | C7 | 0.1° | 0.3° |
| C5 | C4 | N4 | H41 | 0.0° | 179.5° |
| C5 | C4 | N4 | H42 | 180.0° | 0.5° |
| C4 | C5 | C6 | C7 | 179.9° | 179.6° |
| C4 | C5 | C6 | H6 | 180.0° | 179.7° |
| C4 | C5 | C7 | C11 | 156.6° | 84.7° |
| C4 | C5 | C7 | H71 | 81.9° | 35.4° |
| C4 | C5 | C7 | H72 | 35.9° | 155.3° |
| C6 | C5 | C7 | C11 | 23.5° | 94.9° |
| C6 | C5 | C7 | H71 | 98.0° | 145.0° |
| C6 | C5 | C7 | H72 | 144.2° | 25.1° |
| C7 | C5 | C6 | H6 | 0.1° | 0.1° |
| C5 | C7 | C11 | H71 | 121.3° | 120.0° |
| C5 | C7 | C11 | H72 | 121.0° | 120.0° |
| C5 | C7 | H71 | H72 | 118.2° | 119.9° |
| C5 | C7 | C11 | C12 | 112.7° | 90.0° |
| C5 | C7 | C11 | C16 | 67.1° | 90.0° |
| C11 | C7 | H71 | H72 | 117.8° | 120.0° |
| C7 | C11 | C12 | C16 | 179.8° | 180.0° |
| C7 | C11 | C12 | C13 | 179.9° | 180.0° |
| C7 | C11 | C12 | H12 | 0.1° | 0.0° |
| C7 | C11 | C16 | C15 | 180.0° | 180.0° |
| C7 | C11 | C16 | H16 | 0.1° | 0.1° |
| H71 | C7 | C11 | C12 | 8.6° | 150.0° |
| H71 | C7 | C11 | C16 | 171.6° | 30.0° |
| H72 | C7 | C11 | C12 | 126.3° | 30.0° |
| H72 | C7 | C11 | C16 | 53.9° | 150.0° |
| C11 | C12 | C13 | H12 | 179.9° | 180.0° |
| C11 | C12 | C13 | C14 | 0.0° | 0.3° |
| C11 | C12 | C13 | O13 | 179.9° | 180.0° |
| C12 | C11 | C16 | C15 | 0.1° | 0.0° |
| C12 | C11 | C16 | H16 | 180.0° | 180.0° |
| C16 | C11 | C12 | C13 | 0.1° | 0.0° |
| C16 | C11 | C12 | H12 | 180.0° | 180.0° |
| C11 | C16 | C15 | C14 | 0.1° | 0.3° |
| C11 | C16 | C15 | H16 | 179.9° | 179.9° |
| C11 | C16 | C15 | O15 | 179.8° | 180.0° |
| C12 | C13 | C14 | O13 | 179.9° | 179.7° |
| C12 | C13 | C14 | C15 | 0.0° | 0.6° |
| C12 | C13 | C14 | O14 | 180.0° | 179.9° |
| C12 | C13 | O13 | C17 | 0.0° | 0.0° |
| H12 | C12 | C13 | C14 | 180.0° | 179.7° |
| H12 | C12 | C13 | O13 | 0.0° | 0.0° |
| C13 | C14 | C15 | O14 | 180.0° | 179.5° |
| C13 | C14 | C15 | C16 | 0.0° | 0.6° |
| C13 | C14 | C15 | O15 | 179.8° | 179.8° |
| C14 | C13 | O13 | C17 | 179.9° | 179.7° |
| C13 | C14 | O14 | C18 | 83.6° | 90.5° |
| O13 | C13 | C14 | C15 | 179.9° | 179.7° |
| O13 | C13 | C14 | O14 | 0.0° | 0.3° |
| C13 | O13 | C17 | H171 | 163.7° | 60.0° |
| C13 | O13 | C17 | H172 | 43.7° | 60.0° |
| C13 | O13 | C17 | H173 | 76.3° | 179.9° |
| C14 | C15 | C16 | O15 | 179.7° | 179.6° |
| C14 | C15 | C16 | H16 | 180.0° | 179.7° |
| C15 | C14 | O14 | C18 | 96.5° | 90.0° |
| C14 | C15 | O15 | C19 | 179.4° | 179.7° |
| O14 | C14 | C15 | C16 | 180.0° | 179.9° |
| O14 | C14 | C15 | O15 | 0.3° | 0.3° |
| C14 | O14 | C18 | H181 | 97.8° | 180.0° |
| C14 | O14 | C18 | H182 | 22.1° | 60.0° |
| C14 | O14 | C18 | H183 | 142.2° | 60.0° |
| C16 | C15 | O15 | C19 | 0.3° | 0.0° |
| O15 | C15 | C16 | H16 | 0.3° | 0.1° |
| C15 | O15 | C19 | H191 | 75.0° | 180.0° |
| C15 | O15 | C19 | H192 | 165.1° | 60.0° |
| C15 | O15 | C19 | H193 | 45.0° | 60.0° |
| O13 | C17 | H171 | H172 | 122.4° | 120.0° |
| O13 | C17 | H171 | H173 | 122.3° | 120.0° |
| O13 | C17 | H172 | H173 | 122.2° | 119.9° |
| O14 | C18 | H181 | H182 | 122.3° | 120.0° |
| O14 | C18 | H181 | H183 | 122.3° | 120.0° |
| O14 | C18 | H182 | H183 | 122.4° | 120.0° |
| O15 | C19 | H191 | H192 | 122.2° | 120.0° |
| O15 | C19 | H191 | H193 | 122.4° | 120.0° |
| O15 | C19 | H192 | H193 | 122.5° | 120.0° |
| H171 | C17 | H172 | H173 | 115.4° | 120.0° |
| H181 | C18 | H182 | H183 | 115.4° | 120.0° |
| H191 | C19 | H192 | H193 | 115.3° | 120.0° |
