Q40
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.35Å | 1.34Å | |
| C | O | doub | 1.21Å | 1.22Å | |
| C1 | C | sing | 1.51Å | 1.49Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.55Å | |
| C3 | N1 | sing | 1.47Å | 1.50Å | |
| C4 | N1 | sing | 1.47Å | 1.51Å | |
| C5 | C4 | sing | 1.53Å | 1.50Å | |
| C6 | C5 | sing | 1.51Å | 1.54Å | |
| C6 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| N1 | C12 | sing | 1.47Å | 1.50Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C13 | C1 | sing | 1.53Å | 1.53Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| N | H | sing | 0.97Å | 1.00Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | O | 120.8° | 120.0° |
| N | C | C1 | 116.4° | 120.0° |
| C | N | H1 | 120.0° | 120.1° |
| C | N | H | 120.0° | 120.0° |
| O | C | C1 | 122.8° | 120.0° |
| C | C1 | C2 | 111.7° | 109.5° |
| C | C1 | C13 | 107.7° | 109.5° |
| C | C1 | H2 | 109.5° | 109.5° |
| C1 | C2 | C3 | 108.1° | 109.3° |
| C2 | C1 | C13 | 110.1° | 109.2° |
| C2 | C1 | H2 | 108.9° | 109.6° |
| C1 | C2 | H3 | 109.8° | 109.5° |
| C1 | C2 | H4 | 109.8° | 109.5° |
| C2 | C3 | N1 | 103.8° | 109.5° |
| C3 | C2 | H3 | 109.8° | 109.5° |
| C3 | C2 | H4 | 109.8° | 109.5° |
| C2 | C3 | H5 | 110.9° | 109.5° |
| C2 | C3 | H6 | 110.9° | 109.5° |
| C3 | N1 | C4 | 117.2° | 111.0° |
| C3 | N1 | C12 | 108.5° | 111.2° |
| N1 | C3 | H5 | 110.9° | 109.4° |
| N1 | C3 | H6 | 110.9° | 109.4° |
| N1 | C4 | C5 | 113.4° | 109.4° |
| C4 | N1 | C12 | 114.0° | 111.0° |
| N1 | C4 | H8 | 108.5° | 109.4° |
| N1 | C4 | H7 | 108.5° | 109.5° |
| C4 | C5 | C6 | 111.3° | 109.4° |
| C5 | C4 | H8 | 108.5° | 109.5° |
| C5 | C4 | H7 | 108.5° | 109.5° |
| C4 | C5 | H9 | 109.0° | 109.5° |
| C4 | C5 | H10 | 109.0° | 109.5° |
| C5 | C6 | C7 | 118.9° | 120.0° |
| C5 | C6 | C11 | 122.1° | 120.0° |
| C6 | C5 | H9 | 109.0° | 109.4° |
| C6 | C5 | H10 | 109.0° | 109.5° |
| C6 | C7 | C8 | 120.9° | 120.0° |
| C7 | C6 | C11 | 118.7° | 120.0° |
| C6 | C7 | H11 | 119.6° | 120.0° |
| C7 | C8 | C9 | 120.3° | 120.0° |
| C8 | C7 | H11 | 119.5° | 120.0° |
| C7 | C8 | H12 | 119.8° | 120.0° |
| C8 | C9 | C10 | 119.1° | 120.0° |
| C9 | C8 | H12 | 119.8° | 120.0° |
| C8 | C9 | H13 | 120.4° | 120.0° |
| C9 | C10 | C11 | 120.4° | 120.0° |
| C9 | C10 | H14 | 119.8° | 120.0° |
| C10 | C9 | H13 | 120.5° | 120.0° |
| C10 | C11 | C6 | 120.5° | 120.0° |
| C11 | C10 | H14 | 119.8° | 120.0° |
| C10 | C11 | H15 | 119.7° | 120.0° |
| C6 | C11 | H15 | 119.7° | 120.0° |
| N1 | C12 | C13 | 104.8° | 109.5° |
| N1 | C12 | H16 | 110.6° | 109.5° |
| N1 | C12 | H17 | 110.6° | 109.5° |
| C12 | C13 | C1 | 109.1° | 109.3° |
| C12 | C13 | H18 | 109.5° | 109.5° |
| C12 | C13 | H19 | 109.5° | 109.5° |
| C13 | C12 | H16 | 110.7° | 109.5° |
| C13 | C12 | H17 | 110.7° | 109.4° |
| C1 | C13 | H18 | 109.6° | 109.5° |
| C1 | C13 | H19 | 109.6° | 109.5° |
| C13 | C1 | H2 | 108.9° | 109.5° |
| H8 | C4 | H7 | 109.5° | 109.5° |
| H9 | C5 | H10 | 109.5° | 109.5° |
| H18 | C13 | H19 | 109.5° | 109.5° |
| H1 | N | H | 120.0° | 120.0° |
| H16 | C12 | H17 | 109.5° | 109.4° |
| H3 | C2 | H4 | 109.4° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | O | C1 | 177.6° | 179.9° |
| N | C | C1 | C2 | 138.2° | 60.3° |
| N | C | C1 | C13 | 100.8° | 180.0° |
| C | N | H1 | H | 180.0° | 180.0° |
| N | C | C1 | H2 | 17.5° | 60.0° |
| O | C | C1 | C2 | 44.0° | 119.6° |
| O | C | C1 | C13 | 77.0° | 0.1° |
| O | C | N | H1 | 0.0° | 0.1° |
| O | C | N | H | 180.0° | 179.9° |
| O | C | C1 | H2 | 164.8° | 120.1° |
| C | C1 | C2 | C13 | 119.6° | 119.9° |
| C | C1 | C2 | H2 | 121.1° | 120.1° |
| C | C1 | C2 | C3 | 178.4° | 177.6° |
| C | C1 | C13 | C12 | 179.7° | 177.6° |
| C | C1 | C13 | H2 | 118.7° | 120.0° |
| C | C1 | C13 | H18 | 60.3° | 62.5° |
| C | C1 | C13 | H19 | 59.8° | 57.6° |
| C1 | C | N | H1 | 177.8° | 180.0° |
| C1 | C | N | H | 2.2° | 0.0° |
| C | C1 | C2 | H3 | 58.6° | 57.6° |
| C | C1 | C2 | H4 | 61.7° | 62.5° |
| C1 | C2 | C3 | H3 | 119.8° | 120.0° |
| C1 | C2 | C3 | H4 | 119.8° | 119.9° |
| C1 | C2 | C3 | N1 | 63.7° | 59.2° |
| C2 | C1 | C13 | C12 | 58.3° | 57.7° |
| C2 | C1 | C13 | H2 | 119.3° | 120.0° |
| C2 | C1 | C13 | H18 | 61.7° | 177.6° |
| C2 | C1 | C13 | H19 | 178.2° | 62.3° |
| C1 | C2 | H3 | H4 | 120.6° | 120.1° |
| C1 | C2 | C3 | H5 | 177.2° | 60.8° |
| C1 | C2 | C3 | H6 | 55.4° | 179.2° |
| C2 | C3 | N1 | H5 | 119.1° | 120.1° |
| C2 | C3 | N1 | H6 | 119.1° | 120.0° |
| C2 | C3 | N1 | C4 | 157.2° | 174.1° |
| C2 | C3 | N1 | C12 | 71.9° | 61.7° |
| C3 | C2 | C1 | C13 | 58.8° | 57.7° |
| C3 | C2 | C1 | H2 | 60.5° | 62.3° |
| C3 | C2 | H3 | H4 | 120.7° | 120.1° |
| C2 | C3 | H5 | H6 | 122.6° | 120.0° |
| C3 | N1 | C4 | C12 | 128.3° | 124.3° |
| C3 | N1 | C4 | C5 | 53.8° | 65.8° |
| C3 | N1 | C12 | C13 | 71.3° | 61.7° |
| C3 | N1 | C4 | H8 | 174.4° | 54.2° |
| C3 | N1 | C4 | H7 | 66.7° | 174.2° |
| C3 | N1 | C12 | H16 | 169.4° | 178.2° |
| C3 | N1 | C12 | H17 | 47.9° | 58.2° |
| N1 | C3 | C2 | H3 | 56.1° | 60.8° |
| N1 | C3 | C2 | H4 | 176.6° | 179.1° |
| N1 | C3 | H5 | H6 | 122.6° | 119.9° |
| N1 | C4 | C5 | H8 | 120.6° | 119.9° |
| N1 | C4 | C5 | H7 | 120.6° | 120.0° |
| N1 | C4 | C5 | C6 | 165.4° | 180.0° |
| C4 | N1 | C12 | C13 | 156.0° | 174.2° |
| N1 | C4 | H8 | H7 | 118.2° | 120.0° |
| N1 | C4 | C5 | H9 | 74.3° | 60.1° |
| N1 | C4 | C5 | H10 | 45.1° | 60.0° |
| C4 | N1 | C12 | H16 | 36.8° | 54.1° |
| C4 | N1 | C12 | H17 | 84.7° | 65.9° |
| C4 | N1 | C3 | H5 | 38.1° | 65.8° |
| C4 | N1 | C3 | H6 | 83.7° | 54.1° |
| C4 | C5 | C6 | H9 | 120.3° | 120.0° |
| C4 | C5 | C6 | H10 | 120.3° | 120.0° |
| C4 | C5 | C6 | C7 | 136.3° | 90.0° |
| C4 | C5 | C6 | C11 | 50.2° | 90.3° |
| C5 | C4 | N1 | C12 | 74.5° | 170.0° |
| C5 | C4 | H8 | H7 | 118.2° | 120.0° |
| C4 | C5 | H9 | H10 | 119.1° | 120.1° |
| C5 | C6 | C7 | C11 | 173.7° | 179.7° |
| C5 | C6 | C7 | C8 | 170.8° | 180.0° |
| C5 | C6 | C11 | C10 | 171.3° | 179.9° |
| C6 | C5 | C4 | H8 | 44.8° | 60.1° |
| C6 | C5 | C4 | H7 | 74.0° | 60.0° |
| C6 | C5 | H9 | H10 | 119.2° | 120.0° |
| C5 | C6 | C7 | H11 | 9.1° | 0.0° |
| C5 | C6 | C11 | H15 | 8.7° | 0.0° |
| C6 | C7 | C8 | H11 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 1.5° | 0.0° |
| C7 | C6 | C11 | C10 | 2.2° | 0.2° |
| C7 | C6 | C5 | H9 | 103.4° | 30.0° |
| C7 | C6 | C5 | H10 | 16.1° | 150.0° |
| C6 | C7 | C8 | H12 | 178.5° | 180.0° |
| C7 | C6 | C11 | H15 | 177.8° | 179.7° |
| C7 | C8 | C9 | H12 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.5° | 0.3° |
| C8 | C7 | C6 | C11 | 2.8° | 0.2° |
| C7 | C8 | C9 | H13 | 179.5° | 180.0° |
| C8 | C9 | C10 | H13 | 180.0° | 179.7° |
| C8 | C9 | C10 | C11 | 1.2° | 0.3° |
| C9 | C8 | C7 | H11 | 178.5° | 180.0° |
| C8 | C9 | C10 | H14 | 178.8° | 179.8° |
| C9 | C10 | C11 | H14 | 180.0° | 179.9° |
| C9 | C10 | C11 | C6 | 0.2° | 0.1° |
| C10 | C9 | C8 | H12 | 179.5° | 179.8° |
| C9 | C10 | C11 | H15 | 179.8° | 180.0° |
| C10 | C11 | C6 | H15 | 180.0° | 180.0° |
| C11 | C10 | C9 | H13 | 178.8° | 180.0° |
| C11 | C6 | C5 | H9 | 70.1° | 149.7° |
| C11 | C6 | C5 | H10 | 170.5° | 29.7° |
| C11 | C6 | C7 | H11 | 177.2° | 179.7° |
| C6 | C11 | C10 | H14 | 179.9° | 179.9° |
| N1 | C12 | C13 | H16 | 119.2° | 120.1° |
| N1 | C12 | C13 | H17 | 119.2° | 120.0° |
| N1 | C12 | C13 | C1 | 62.2° | 59.1° |
| C12 | N1 | C4 | H8 | 46.1° | 70.1° |
| C12 | N1 | C4 | H7 | 164.9° | 50.0° |
| N1 | C12 | C13 | H18 | 57.7° | 179.1° |
| N1 | C12 | C13 | H19 | 177.8° | 60.8° |
| N1 | C12 | H16 | H17 | 122.1° | 120.0° |
| C12 | N1 | C3 | H5 | 169.0° | 58.3° |
| C12 | N1 | C3 | H6 | 47.2° | 178.2° |
| C12 | C13 | C1 | H18 | 120.0° | 119.9° |
| C12 | C13 | C1 | H19 | 119.9° | 120.0° |
| C12 | C13 | H18 | H19 | 120.1° | 120.1° |
| C12 | C13 | C1 | H2 | 61.1° | 62.4° |
| C13 | C12 | H16 | H17 | 122.2° | 119.9° |
| C1 | C13 | H18 | H19 | 120.2° | 120.1° |
| C1 | C13 | C12 | H16 | 178.5° | 179.2° |
| C1 | C13 | C12 | H17 | 57.0° | 60.9° |
| C13 | C1 | C2 | H3 | 61.0° | 62.3° |
| C13 | C1 | C2 | H4 | 178.7° | 177.6° |
| H8 | C4 | C5 | H9 | 165.1° | 180.0° |
| H8 | C4 | C5 | H10 | 75.5° | 59.9° |
| H7 | C4 | C5 | H9 | 46.3° | 60.0° |
| H7 | C4 | C5 | H10 | 165.7° | 180.0° |
| H11 | C7 | C8 | H12 | 1.5° | 0.1° |
| H12 | C8 | C9 | H13 | 0.5° | 0.1° |
| H14 | C10 | C11 | H15 | 0.1° | 0.1° |
| H14 | C10 | C9 | H13 | 1.2° | 0.1° |
| H18 | C13 | C1 | H2 | 179.0° | 57.5° |
| H18 | C13 | C12 | H16 | 61.5° | 60.8° |
| H18 | C13 | C12 | H17 | 177.0° | 59.1° |
| H19 | C13 | C1 | H2 | 58.9° | 177.6° |
| H19 | C13 | C12 | H16 | 58.6° | 59.3° |
| H19 | C13 | C12 | H17 | 62.9° | 179.2° |
| H2 | C1 | C2 | H3 | 179.7° | 177.7° |
| H2 | C1 | C2 | H4 | 59.3° | 57.6° |
| H3 | C2 | C3 | H5 | 63.0° | 179.2° |
| H3 | C2 | C3 | H6 | 175.2° | 59.2° |
| H4 | C2 | C3 | H5 | 57.5° | 59.1° |
| H4 | C2 | C3 | H6 | 64.4° | 60.9° |
