VE5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.46Å | 1.45Å | |
| O | C1 | doub | 1.22Å | 1.23Å | |
| N | C1 | sing | 1.35Å | 1.33Å | |
| C1 | C2 | sing | 1.48Å | 1.48Å | |
| C2 | C3 | sing | 1.41Å | 1.39Å | Aromatic |
| C2 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C3 | C4 | doub | 1.37Å | 1.38Å | Aromatic |
| N3 | N2 | sing | 1.28Å | 1.37Å | Aromatic |
| C4 | N2 | sing | 1.37Å | 1.36Å | Aromatic |
| C4 | C5 | sing | 1.47Å | 1.49Å | |
| N2 | C9 | sing | 1.46Å | 1.47Å | |
| C5 | N1 | sing | 1.35Å | 1.34Å | |
| C5 | O1 | doub | 1.22Å | 1.23Å | |
| C9 | C10 | sing | 1.51Å | 1.51Å | |
| N1 | C6 | sing | 1.46Å | 1.46Å | |
| C8 | C6 | sing | 1.53Å | 1.47Å | |
| C8 | C7 | sing | 1.53Å | 1.48Å | |
| C6 | C7 | sing | 1.53Å | 1.47Å | |
| C15 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| N | H10 | sing | 0.97Å | 1.00Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | H17 | sing | 1.08Å | 1.08Å | |
| C11 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | C1 | 122.2° | 120.0° |
| C | N | H10 | 118.9° | 120.0° |
| N | C | H11 | 109.5° | 109.5° |
| N | C | H12 | 109.5° | 109.5° |
| N | C | H13 | 109.5° | 109.5° |
| O | C1 | N | 123.9° | 119.9° |
| O | C1 | C2 | 121.1° | 120.0° |
| N | C1 | C2 | 115.0° | 120.0° |
| C1 | N | H10 | 118.9° | 120.0° |
| C1 | C2 | C3 | 127.2° | 126.3° |
| C1 | C2 | N3 | 121.1° | 126.3° |
| C3 | C2 | N3 | 111.6° | 107.5° |
| C2 | C3 | C4 | 105.7° | 105.5° |
| C2 | C3 | H9 | 127.1° | 127.3° |
| C2 | N3 | N2 | 104.3° | 110.5° |
| C3 | C4 | N2 | 106.7° | 106.7° |
| C3 | C4 | C5 | 130.0° | 126.6° |
| C4 | C3 | H9 | 127.2° | 127.3° |
| N3 | N2 | C4 | 111.7° | 109.9° |
| N3 | N2 | C9 | 118.2° | 125.1° |
| N2 | C4 | C5 | 123.2° | 126.7° |
| C4 | N2 | C9 | 130.1° | 125.1° |
| C4 | C5 | N1 | 115.2° | 120.0° |
| C4 | C5 | O1 | 121.8° | 120.0° |
| N2 | C9 | C10 | 112.4° | 109.5° |
| N2 | C9 | H14 | 108.7° | 109.5° |
| N2 | C9 | H15 | 108.7° | 109.5° |
| N1 | C5 | O1 | 123.0° | 120.0° |
| C5 | N1 | C6 | 123.2° | 120.0° |
| C5 | N1 | H1 | 118.4° | 120.0° |
| C9 | C10 | C15 | 120.6° | 120.0° |
| C9 | C10 | C11 | 120.9° | 120.0° |
| C10 | C9 | H14 | 108.7° | 109.4° |
| C10 | C9 | H15 | 108.7° | 109.5° |
| N1 | C6 | C8 | 118.4° | 117.5° |
| N1 | C6 | C7 | 118.2° | 117.5° |
| C6 | N1 | H1 | 118.4° | 120.0° |
| N1 | C6 | H2 | 116.3° | 115.6° |
| C6 | C8 | C7 | 59.9° | 60.0° |
| C8 | C6 | C7 | 60.2° | 60.0° |
| C8 | C6 | H2 | 116.0° | 117.5° |
| C6 | C8 | H5 | 120.0° | 117.5° |
| C6 | C8 | H6 | 120.1° | 117.5° |
| C8 | C7 | C6 | 59.9° | 60.0° |
| C8 | C7 | H3 | 120.0° | 117.5° |
| C8 | C7 | H4 | 120.0° | 117.5° |
| C7 | C8 | H5 | 120.0° | 117.4° |
| C7 | C8 | H6 | 120.0° | 117.5° |
| C7 | C6 | H2 | 116.0° | 117.5° |
| C6 | C7 | H3 | 120.0° | 117.5° |
| C6 | C7 | H4 | 120.0° | 117.5° |
| C10 | C15 | C14 | 120.8° | 120.0° |
| C15 | C10 | C11 | 118.4° | 120.0° |
| C10 | C15 | H8 | 119.6° | 120.0° |
| C15 | C14 | C13 | 120.2° | 120.0° |
| C14 | C15 | H8 | 119.6° | 120.0° |
| C15 | C14 | H16 | 119.9° | 120.1° |
| C10 | C11 | C12 | 120.7° | 120.0° |
| C10 | C11 | H18 | 119.6° | 120.0° |
| C14 | C13 | C12 | 119.6° | 120.0° |
| C14 | C13 | H7 | 120.2° | 120.0° |
| C13 | C14 | H16 | 119.9° | 119.9° |
| C11 | C12 | C13 | 120.2° | 120.0° |
| C11 | C12 | H17 | 119.9° | 120.0° |
| C12 | C11 | H18 | 119.7° | 120.0° |
| C12 | C13 | H7 | 120.2° | 120.0° |
| C13 | C12 | H17 | 119.9° | 120.0° |
| H3 | C7 | H4 | 109.5° | 115.5° |
| H5 | C8 | H6 | 109.4° | 115.6° |
| H11 | C | H12 | 109.5° | 109.5° |
| H11 | C | H13 | 109.5° | 109.4° |
| H12 | C | H13 | 109.4° | 109.5° |
| H14 | C9 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | C1 | O | 5.3° | 0.0° |
| C | N | C1 | H10 | 180.0° | 179.9° |
| C | N | C1 | C2 | 173.8° | 180.0° |
| N | C | H11 | H12 | 120.0° | 120.0° |
| N | C | H11 | H13 | 120.0° | 119.9° |
| N | C | H12 | H13 | 120.0° | 120.0° |
| O | C1 | N | C2 | 179.1° | 180.0° |
| O | C1 | C2 | C3 | 5.7° | 0.1° |
| O | C1 | C2 | N3 | 169.9° | 179.9° |
| O | C1 | N | H10 | 174.7° | 180.0° |
| N | C1 | C2 | C3 | 175.1° | 179.9° |
| N | C1 | C2 | N3 | 9.3° | 0.1° |
| C1 | N | C | H11 | 180.0° | 180.0° |
| C1 | N | C | H12 | 60.0° | 60.0° |
| C1 | N | C | H13 | 60.0° | 60.1° |
| C1 | C2 | C3 | N3 | 176.0° | 179.9° |
| C1 | C2 | C3 | C4 | 174.3° | 180.0° |
| C1 | C2 | N3 | N2 | 174.8° | 180.0° |
| C1 | C2 | C3 | H9 | 5.7° | 0.1° |
| C2 | C1 | N | H10 | 6.2° | 0.0° |
| C2 | C3 | C4 | H9 | 180.0° | 179.9° |
| C3 | C2 | N3 | N2 | 1.5° | 0.1° |
| C2 | C3 | C4 | N2 | 1.1° | 0.0° |
| C2 | C3 | C4 | C5 | 175.5° | 180.0° |
| N3 | C2 | C3 | C4 | 1.6° | 0.1° |
| C2 | N3 | N2 | C4 | 0.8° | 0.1° |
| C2 | N3 | N2 | C9 | 177.6° | 180.0° |
| N3 | C2 | C3 | H9 | 178.4° | 180.0° |
| C3 | C4 | N2 | N3 | 0.2° | 0.0° |
| C3 | C4 | N2 | C5 | 176.9° | 180.0° |
| C3 | C4 | N2 | C9 | 178.3° | 180.0° |
| C3 | C4 | C5 | N1 | 22.1° | 4.8° |
| C3 | C4 | C5 | O1 | 157.5° | 175.2° |
| N3 | N2 | C4 | C9 | 178.1° | 179.9° |
| N3 | N2 | C4 | C5 | 176.6° | 180.0° |
| N3 | N2 | C9 | C10 | 81.3° | 83.8° |
| N3 | N2 | C9 | H14 | 158.3° | 36.1° |
| N3 | N2 | C9 | H15 | 39.2° | 156.1° |
| N2 | C4 | C5 | N1 | 153.9° | 175.2° |
| N2 | C4 | C5 | O1 | 26.5° | 4.8° |
| C4 | N2 | C9 | C10 | 96.7° | 96.1° |
| N2 | C4 | C3 | H9 | 178.9° | 180.0° |
| C4 | N2 | C9 | H14 | 23.7° | 143.9° |
| C4 | N2 | C9 | H15 | 142.9° | 23.9° |
| C5 | C4 | N2 | C9 | 1.4° | 0.0° |
| C4 | C5 | N1 | O1 | 179.6° | 180.0° |
| C4 | C5 | N1 | C6 | 175.1° | 174.9° |
| C4 | C5 | N1 | H1 | 4.9° | 5.3° |
| C5 | C4 | C3 | H9 | 4.5° | 0.0° |
| N2 | C9 | C10 | H14 | 120.4° | 120.0° |
| N2 | C9 | C10 | H15 | 120.4° | 120.0° |
| N2 | C9 | C10 | C15 | 65.3° | 84.8° |
| N2 | C9 | C10 | C11 | 113.1° | 95.5° |
| N2 | C9 | H14 | H15 | 118.7° | 120.0° |
| C5 | N1 | C6 | H1 | 180.0° | 179.7° |
| C5 | N1 | C6 | C8 | 110.9° | 136.6° |
| C5 | N1 | C6 | C7 | 179.6° | 154.7° |
| C5 | N1 | C6 | H2 | 34.5° | 9.1° |
| O1 | C5 | N1 | C6 | 4.5° | 5.1° |
| O1 | C5 | N1 | H1 | 175.5° | 174.7° |
| C9 | C10 | C15 | C11 | 178.5° | 179.6° |
| C9 | C10 | C15 | C14 | 177.7° | 179.7° |
| C9 | C10 | C11 | C12 | 177.9° | 179.7° |
| C9 | C10 | C15 | H8 | 2.2° | 0.3° |
| C10 | C9 | H14 | H15 | 118.6° | 120.0° |
| C9 | C10 | C11 | H18 | 2.1° | 0.4° |
| N1 | C6 | C8 | C7 | 108.0° | 107.5° |
| N1 | C6 | C8 | H2 | 145.5° | 145.0° |
| N1 | C6 | C7 | H2 | 145.2° | 145.0° |
| N1 | C6 | C7 | H3 | 1.1° | 145.0° |
| N1 | C6 | C7 | H4 | 142.2° | 0.0° |
| N1 | C6 | C8 | H5 | 1.4° | 0.1° |
| N1 | C6 | C8 | H6 | 142.5° | 145.1° |
| C6 | C8 | C7 | H5 | 109.5° | 107.5° |
| C6 | C8 | C7 | H6 | 109.5° | 107.5° |
| C8 | C6 | C7 | H2 | 106.5° | 107.5° |
| C8 | C6 | N1 | H1 | 69.1° | 43.6° |
| C6 | C8 | C7 | H3 | 109.5° | 107.5° |
| C6 | C8 | C7 | H4 | 109.5° | 107.5° |
| C6 | C8 | H5 | H6 | 144.8° | 145.8° |
| C8 | C7 | H3 | H4 | 144.8° | 145.7° |
| C7 | C8 | H5 | H6 | 144.8° | 145.6° |
| C7 | C6 | N1 | H1 | 0.4° | 25.0° |
| C6 | C7 | H3 | H4 | 144.8° | 145.7° |
| C10 | C15 | C14 | H8 | 180.0° | 179.9° |
| C10 | C15 | C14 | C13 | 0.3° | 0.0° |
| C15 | C10 | C11 | C12 | 0.6° | 0.1° |
| C15 | C10 | C9 | H14 | 174.2° | 35.2° |
| C15 | C10 | C9 | H15 | 55.1° | 155.1° |
| C10 | C15 | C14 | H16 | 179.7° | 180.0° |
| C15 | C10 | C11 | H18 | 179.4° | 180.0° |
| C14 | C15 | C10 | C11 | 0.7° | 0.1° |
| C15 | C14 | C13 | H16 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.3° | 0.1° |
| C15 | C14 | C13 | H7 | 179.7° | 180.0° |
| C10 | C11 | C12 | H18 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.1° | 0.0° |
| C11 | C10 | C15 | H8 | 179.3° | 180.0° |
| C11 | C10 | C9 | H14 | 7.3° | 144.5° |
| C11 | C10 | C9 | H15 | 126.5° | 24.5° |
| C10 | C11 | C12 | H17 | 179.9° | 180.0° |
| C14 | C13 | C12 | C11 | 0.4° | 0.1° |
| C14 | C13 | C12 | H7 | 180.0° | 179.9° |
| C13 | C14 | C15 | H8 | 179.7° | 179.9° |
| C14 | C13 | C12 | H17 | 179.6° | 180.0° |
| C11 | C12 | C13 | H17 | 180.0° | 180.0° |
| C11 | C12 | C13 | H7 | 179.6° | 180.0° |
| C12 | C13 | C14 | H16 | 179.7° | 180.0° |
| C13 | C12 | C11 | H18 | 179.9° | 179.9° |
| H1 | N1 | C6 | H2 | 145.5° | 170.7° |
| H2 | C6 | C7 | H3 | 144.1° | 0.0° |
| H2 | C6 | C7 | H4 | 3.0° | 145.0° |
| H2 | C6 | C8 | H5 | 144.1° | 145.1° |
| H2 | C6 | C8 | H6 | 3.0° | 0.0° |
| H3 | C7 | C8 | H5 | 0.0° | 145.0° |
| H3 | C7 | C8 | H6 | 141.0° | 0.0° |
| H4 | C7 | C8 | H5 | 141.1° | 0.0° |
| H4 | C7 | C8 | H6 | 0.0° | 145.0° |
| H7 | C13 | C14 | H16 | 0.3° | 0.0° |
| H7 | C13 | C12 | H17 | 0.4° | 0.0° |
| H8 | C15 | C14 | H16 | 0.3° | 0.0° |
| H10 | N | C | H11 | 0.0° | 0.1° |
| H10 | N | C | H12 | 120.0° | 120.0° |
| H10 | N | C | H13 | 120.0° | 120.0° |
| H11 | C | H12 | H13 | 120.0° | 120.0° |
| H17 | C12 | C11 | H18 | 0.1° | 0.1° |
