Q00
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C1 | sing | 1.47Å | 1.46Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | C3 | sing | 1.53Å | 1.53Å | |
| C1 | H25 | sing | 1.09Å | 1.10Å | |
| C2 | C10 | sing | 1.53Å | 1.53Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.51Å | 1.50Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | N2 | sing | 1.47Å | 1.46Å | |
| N2 | C11 | sing | 1.47Å | 1.47Å | |
| N2 | H14 | sing | 1.01Å | 1.00Å | |
| C11 | C | sing | 1.51Å | 1.54Å | |
| C11 | C13 | sing | 1.53Å | 1.53Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C | O | doub | 1.21Å | 1.23Å | |
| C | OXT | sing | 1.34Å | 1.33Å | |
| C13 | C14 | sing | 1.51Å | 1.50Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | H18 | sing | 1.08Å | 1.08Å | |
| C16 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | H19 | sing | 1.08Å | 1.08Å | |
| C17 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | H20 | sing | 1.08Å | 1.08Å | |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | H21 | sing | 1.08Å | 1.08Å | |
| C19 | H22 | sing | 1.08Å | 1.08Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| N | H2 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N | H | 109.5° | 111.0° |
| N | C1 | C2 | 110.9° | 109.5° |
| N | C1 | C3 | 109.9° | 109.4° |
| N | C1 | H25 | 109.0° | 109.4° |
| C1 | N | H2 | 109.5° | 111.0° |
| H | N | H2 | 109.4° | 111.0° |
| C2 | C1 | C3 | 111.7° | 109.5° |
| C2 | C1 | H25 | 107.1° | 109.5° |
| C1 | C2 | C10 | 113.6° | 109.5° |
| C1 | C2 | H3 | 108.1° | 109.5° |
| C1 | C2 | H4 | 108.1° | 109.5° |
| C3 | C1 | H25 | 108.1° | 109.4° |
| C1 | C3 | C4 | 113.3° | 109.5° |
| C1 | C3 | H5 | 108.2° | 109.5° |
| C1 | C3 | H6 | 108.2° | 109.4° |
| C10 | C2 | H3 | 108.1° | 109.4° |
| C10 | C2 | H4 | 108.1° | 109.5° |
| C2 | C10 | H12 | 108.6° | 109.5° |
| C2 | C10 | H13 | 108.6° | 109.5° |
| C2 | C10 | N2 | 112.1° | 109.5° |
| H3 | C2 | H4 | 110.8° | 109.5° |
| C4 | C3 | H5 | 108.2° | 109.5° |
| C4 | C3 | H6 | 108.2° | 109.5° |
| C3 | C4 | C5 | 120.6° | 120.0° |
| C3 | C4 | C6 | 120.5° | 120.0° |
| H5 | C3 | H6 | 110.7° | 109.4° |
| C5 | C4 | C6 | 118.8° | 120.0° |
| C4 | C5 | C7 | 120.9° | 120.0° |
| C4 | C5 | H7 | 119.5° | 120.0° |
| C4 | C6 | C8 | 120.7° | 120.0° |
| C4 | C6 | H8 | 119.6° | 120.0° |
| C7 | C5 | H7 | 119.6° | 120.0° |
| C5 | C7 | C9 | 119.7° | 120.0° |
| C5 | C7 | H9 | 120.1° | 120.0° |
| C8 | C6 | H8 | 119.7° | 120.1° |
| C6 | C8 | C9 | 119.9° | 120.0° |
| C6 | C8 | H10 | 120.1° | 119.9° |
| C9 | C7 | H9 | 120.2° | 119.9° |
| C7 | C9 | C8 | 120.0° | 120.0° |
| C7 | C9 | H11 | 120.0° | 120.0° |
| C9 | C8 | H10 | 120.1° | 120.0° |
| C8 | C9 | H11 | 120.0° | 120.0° |
| H12 | C10 | H13 | 110.3° | 109.5° |
| H12 | C10 | N2 | 108.6° | 109.4° |
| H13 | C10 | N2 | 108.6° | 109.5° |
| C10 | N2 | C11 | 115.5° | 111.0° |
| C10 | N2 | H14 | 107.5° | 110.9° |
| C11 | N2 | H14 | 107.5° | 111.0° |
| N2 | C11 | C | 117.6° | 109.4° |
| N2 | C11 | C13 | 109.7° | 109.5° |
| N2 | C11 | H15 | 103.0° | 109.5° |
| C | C11 | C13 | 107.9° | 109.5° |
| C | C11 | H15 | 105.0° | 109.5° |
| C11 | C | O | 120.8° | 120.0° |
| C11 | C | OXT | 116.2° | 120.0° |
| C13 | C11 | H15 | 113.6° | 109.4° |
| C11 | C13 | C14 | 113.6° | 109.5° |
| C11 | C13 | H16 | 108.1° | 109.5° |
| C11 | C13 | H17 | 108.1° | 109.5° |
| O | C | OXT | 123.0° | 120.0° |
| C | OXT | HXT | 109.5° | 117.0° |
| C14 | C13 | H16 | 108.1° | 109.5° |
| C14 | C13 | H17 | 108.1° | 109.5° |
| C13 | C14 | C15 | 120.5° | 120.0° |
| C13 | C14 | C16 | 120.6° | 120.0° |
| H16 | C13 | H17 | 110.7° | 109.5° |
| C15 | C14 | C16 | 118.9° | 120.0° |
| C14 | C15 | C17 | 121.0° | 120.0° |
| C14 | C15 | H18 | 119.5° | 120.0° |
| C14 | C16 | C18 | 120.6° | 120.0° |
| C14 | C16 | H19 | 119.7° | 120.0° |
| C17 | C15 | H18 | 119.5° | 119.9° |
| C15 | C17 | C19 | 119.8° | 120.0° |
| C15 | C17 | H20 | 120.1° | 120.0° |
| C18 | C16 | H19 | 119.7° | 119.9° |
| C16 | C18 | C19 | 119.8° | 120.0° |
| C16 | C18 | H21 | 120.1° | 120.0° |
| C19 | C17 | H20 | 120.1° | 120.0° |
| C17 | C19 | C18 | 119.8° | 120.0° |
| C17 | C19 | H22 | 120.1° | 120.0° |
| C19 | C18 | H21 | 120.1° | 120.0° |
| C18 | C19 | H22 | 120.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N | H | H2 | 120.0° | 123.9° |
| N | C1 | C2 | C3 | 123.0° | 120.0° |
| N | C1 | C2 | H25 | 118.8° | 120.0° |
| N | C1 | C3 | H25 | 118.9° | 119.9° |
| N | C1 | C2 | C10 | 111.1° | 65.0° |
| N | C1 | C2 | H3 | 128.8° | 175.1° |
| N | C1 | C2 | H4 | 8.9° | 55.0° |
| N | C1 | C3 | C4 | 57.5° | 64.9° |
| N | C1 | C3 | H5 | 62.5° | 55.1° |
| N | C1 | C3 | H6 | 177.5° | 175.0° |
| H | N | C1 | C2 | 180.0° | 63.9° |
| H | N | C1 | C3 | 56.1° | 176.0° |
| H | N | C1 | H25 | 62.3° | 56.1° |
| C2 | C1 | C3 | H25 | 117.6° | 120.0° |
| C1 | C2 | C10 | H3 | 120.0° | 120.0° |
| C1 | C2 | C10 | H4 | 120.0° | 120.0° |
| C1 | C2 | H3 | H4 | 118.3° | 120.0° |
| C2 | C1 | C3 | C4 | 179.0° | 175.0° |
| C2 | C1 | C3 | H5 | 61.0° | 65.0° |
| C2 | C1 | C3 | H6 | 59.0° | 55.0° |
| C1 | C2 | C10 | H12 | 29.8° | 60.0° |
| C1 | C2 | C10 | H13 | 149.8° | 60.0° |
| C1 | C2 | C10 | N2 | 90.2° | 179.9° |
| C2 | C1 | N | H2 | 60.0° | 60.0° |
| C3 | C1 | C2 | C10 | 125.9° | 175.0° |
| C3 | C1 | C2 | H3 | 5.9° | 55.0° |
| C3 | C1 | C2 | H4 | 114.1° | 65.0° |
| C1 | C3 | C4 | H5 | 120.0° | 120.0° |
| C1 | C3 | C4 | H6 | 120.0° | 120.0° |
| C1 | C3 | H5 | H6 | 118.4° | 119.9° |
| C1 | C3 | C4 | C5 | 97.7° | 90.0° |
| C1 | C3 | C4 | C6 | 78.4° | 90.3° |
| C3 | C1 | N | H2 | 176.0° | 60.1° |
| H25 | C1 | C2 | C10 | 7.7° | 55.0° |
| H25 | C1 | C2 | H3 | 112.4° | 64.9° |
| H25 | C1 | C2 | H4 | 127.6° | 175.0° |
| H25 | C1 | C3 | C4 | 61.4° | 55.0° |
| H25 | C1 | C3 | H5 | 178.6° | 175.0° |
| H25 | C1 | C3 | H6 | 58.7° | 65.0° |
| H25 | C1 | N | H2 | 57.7° | 180.0° |
| C10 | C2 | H3 | H4 | 118.3° | 120.0° |
| C2 | C10 | H12 | H13 | 118.9° | 120.0° |
| C2 | C10 | H12 | N2 | 122.2° | 120.0° |
| C2 | C10 | H13 | N2 | 122.2° | 120.0° |
| C2 | C10 | N2 | C11 | 166.1° | 180.0° |
| C2 | C10 | N2 | H14 | 73.9° | 56.1° |
| H3 | C2 | C10 | H12 | 90.2° | 180.0° |
| H3 | C2 | C10 | H13 | 29.8° | 60.0° |
| H3 | C2 | C10 | N2 | 149.8° | 60.1° |
| H4 | C2 | C10 | H12 | 149.8° | 60.0° |
| H4 | C2 | C10 | H13 | 90.2° | 180.0° |
| H4 | C2 | C10 | N2 | 29.7° | 60.0° |
| C4 | C3 | H5 | H6 | 118.4° | 120.0° |
| C3 | C4 | C5 | C6 | 176.2° | 179.7° |
| C3 | C4 | C5 | C7 | 175.8° | 180.0° |
| C3 | C4 | C5 | H7 | 4.2° | 0.1° |
| C3 | C4 | C6 | C8 | 175.8° | 180.0° |
| C3 | C4 | C6 | H8 | 4.2° | 0.0° |
| H5 | C3 | C4 | C5 | 22.3° | 30.0° |
| H5 | C3 | C4 | C6 | 161.6° | 149.7° |
| H6 | C3 | C4 | C5 | 142.3° | 150.0° |
| H6 | C3 | C4 | C6 | 41.6° | 29.7° |
| C4 | C5 | C7 | H7 | 180.0° | 180.0° |
| C5 | C4 | C6 | C8 | 0.4° | 0.3° |
| C5 | C4 | C6 | H8 | 179.6° | 179.7° |
| C4 | C5 | C7 | C9 | 0.1° | 0.1° |
| C4 | C5 | C7 | H9 | 179.9° | 179.9° |
| C6 | C4 | C5 | C7 | 0.3° | 0.3° |
| C6 | C4 | C5 | H7 | 179.7° | 179.7° |
| C4 | C6 | C8 | H8 | 180.0° | 180.0° |
| C4 | C6 | C8 | C9 | 0.2° | 0.1° |
| C4 | C6 | C8 | H10 | 179.9° | 180.0° |
| C5 | C7 | C9 | H9 | 180.0° | 180.0° |
| C5 | C7 | C9 | C8 | 0.1° | 0.2° |
| C5 | C7 | C9 | H11 | 179.9° | 179.9° |
| H7 | C5 | C7 | C9 | 179.9° | 180.0° |
| H7 | C5 | C7 | H9 | 0.1° | 0.0° |
| C6 | C8 | C9 | C7 | 0.1° | 0.2° |
| C6 | C8 | C9 | H10 | 180.0° | 179.9° |
| C6 | C8 | C9 | H11 | 179.9° | 179.9° |
| H8 | C6 | C8 | C9 | 179.8° | 180.0° |
| H8 | C6 | C8 | H10 | 0.1° | 0.0° |
| C7 | C9 | C8 | H11 | 180.0° | 179.9° |
| C7 | C9 | C8 | H10 | 179.9° | 179.7° |
| H9 | C7 | C9 | C8 | 179.9° | 179.8° |
| H9 | C7 | C9 | H11 | 0.1° | 0.0° |
| H10 | C8 | C9 | H11 | 0.1° | 0.1° |
| H12 | C10 | H13 | N2 | 118.9° | 120.0° |
| H12 | C10 | N2 | C11 | 46.1° | 60.1° |
| H12 | C10 | N2 | H14 | 166.1° | 176.1° |
| H13 | C10 | N2 | C11 | 73.9° | 59.9° |
| H13 | C10 | N2 | H14 | 46.1° | 64.0° |
| C10 | N2 | C11 | H14 | 120.0° | 123.8° |
| C10 | N2 | C11 | C | 19.8° | 85.1° |
| C10 | N2 | C11 | C13 | 143.6° | 155.0° |
| C10 | N2 | C11 | H15 | 95.1° | 35.0° |
| N2 | C11 | C | C13 | 124.7° | 119.9° |
| N2 | C11 | C | H15 | 113.8° | 120.1° |
| N2 | C11 | C13 | H15 | 114.7° | 120.0° |
| N2 | C11 | C | O | 65.7° | 0.0° |
| N2 | C11 | C | OXT | 115.5° | 180.0° |
| N2 | C11 | C13 | C14 | 174.6° | 65.0° |
| N2 | C11 | C13 | H16 | 54.6° | 54.9° |
| N2 | C11 | C13 | H17 | 65.4° | 174.9° |
| H14 | N2 | C11 | C | 139.8° | 151.1° |
| H14 | N2 | C11 | C13 | 96.4° | 31.1° |
| H14 | N2 | C11 | H15 | 24.9° | 88.8° |
| C | C11 | C13 | H15 | 116.0° | 120.0° |
| C11 | C | O | OXT | 178.7° | 180.0° |
| C | C11 | C13 | C14 | 56.2° | 175.0° |
| C | C11 | C13 | H16 | 176.2° | 65.0° |
| C | C11 | C13 | H17 | 63.9° | 55.0° |
| C11 | C | OXT | HXT | 178.7° | 180.0° |
| C13 | C11 | C | O | 58.9° | 120.0° |
| C13 | C11 | C | OXT | 119.8° | 60.0° |
| C11 | C13 | C14 | H16 | 120.0° | 120.0° |
| C11 | C13 | C14 | H17 | 120.0° | 120.0° |
| C11 | C13 | H16 | H17 | 118.3° | 120.0° |
| C11 | C13 | C14 | C15 | 139.3° | 90.0° |
| C11 | C13 | C14 | C16 | 39.5° | 90.2° |
| H15 | C11 | C | O | 179.5° | 120.1° |
| H15 | C11 | C | OXT | 1.7° | 60.0° |
| H15 | C11 | C13 | C14 | 59.9° | 55.0° |
| H15 | C11 | C13 | H16 | 60.1° | 175.0° |
| H15 | C11 | C13 | H17 | 179.9° | 65.0° |
| O | C | OXT | HXT | 0.0° | 0.0° |
| C14 | C13 | H16 | H17 | 118.3° | 120.0° |
| C13 | C14 | C15 | C16 | 178.8° | 179.7° |
| C13 | C14 | C15 | C17 | 178.5° | 180.0° |
| C13 | C14 | C15 | H18 | 1.5° | 0.0° |
| C13 | C14 | C16 | C18 | 178.5° | 180.0° |
| C13 | C14 | C16 | H19 | 1.5° | 0.1° |
| H16 | C13 | C14 | C15 | 100.7° | 30.0° |
| H16 | C13 | C14 | C16 | 80.5° | 149.8° |
| H17 | C13 | C14 | C15 | 19.3° | 150.0° |
| H17 | C13 | C14 | C16 | 159.5° | 29.8° |
| C14 | C15 | C17 | H18 | 180.0° | 180.0° |
| C15 | C14 | C16 | C18 | 0.3° | 0.2° |
| C15 | C14 | C16 | H19 | 179.7° | 179.7° |
| C14 | C15 | C17 | C19 | 0.1° | 0.0° |
| C14 | C15 | C17 | H20 | 180.0° | 179.9° |
| C16 | C14 | C15 | C17 | 0.3° | 0.2° |
| C16 | C14 | C15 | H18 | 179.7° | 179.8° |
| C14 | C16 | C18 | H19 | 180.0° | 179.9° |
| C14 | C16 | C18 | C19 | 0.1° | 0.1° |
| C14 | C16 | C18 | H21 | 179.9° | 180.0° |
| C15 | C17 | C19 | H20 | 180.0° | 179.9° |
| C15 | C17 | C19 | C18 | 0.1° | 0.3° |
| C15 | C17 | C19 | H22 | 179.9° | 180.0° |
| H18 | C15 | C17 | C19 | 179.9° | 180.0° |
| H18 | C15 | C17 | H20 | 0.0° | 0.1° |
| C16 | C18 | C19 | C17 | 0.1° | 0.4° |
| C16 | C18 | C19 | H21 | 180.0° | 180.0° |
| C16 | C18 | C19 | H22 | 179.9° | 179.9° |
| H19 | C16 | C18 | C19 | 179.9° | 180.0° |
| H19 | C16 | C18 | H21 | 0.1° | 0.1° |
| C17 | C19 | C18 | H22 | 180.0° | 179.7° |
| C17 | C19 | C18 | H21 | 179.9° | 179.7° |
| H20 | C17 | C19 | C18 | 179.9° | 179.8° |
| H20 | C17 | C19 | H22 | 0.1° | 0.1° |
| H21 | C18 | C19 | H22 | 0.1° | 0.0° |
