T4V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C | sing | 1.51Å | 1.49Å | |
| O | C1 | doub | 1.21Å | 1.23Å | |
| C1 | N | sing | 1.35Å | 1.34Å | |
| N | C2 | sing | 1.47Å | 1.47Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| N1 | C3 | sing | 1.47Å | 1.46Å | |
| N1 | C4 | sing | 1.47Å | 1.47Å | |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | C6 | sing | 1.36Å | 1.37Å | Aromatic |
| C7 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| C8 | C7 | sing | 1.36Å | 1.36Å | Aromatic |
| C9 | C8 | doub | 1.41Å | 1.41Å | Aromatic |
| C10 | C9 | sing | 1.41Å | 1.41Å | Aromatic |
| C11 | C10 | doub | 1.36Å | 1.36Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C12 | doub | 1.36Å | 1.36Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.42Å | Aromatic |
| C5 | C14 | doub | 1.40Å | 1.42Å | Aromatic |
| C14 | C9 | sing | 1.42Å | 1.42Å | Aromatic |
| C15 | N1 | sing | 1.47Å | 1.46Å | |
| C16 | C15 | sing | 1.53Å | 1.51Å | |
| N | C16 | sing | 1.47Å | 1.46Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H20 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | O | 122.5° | 120.0° |
| C | C1 | N | 113.4° | 120.0° |
| C1 | C | H | 109.5° | 109.5° |
| C1 | C | H20 | 109.4° | 109.4° |
| C1 | C | H1 | 109.5° | 109.5° |
| O | C1 | N | 124.1° | 120.0° |
| C1 | N | C2 | 116.0° | 120.9° |
| C1 | N | C16 | 117.4° | 120.9° |
| N | C2 | C3 | 113.1° | 108.6° |
| C2 | N | C16 | 113.6° | 118.3° |
| N | C2 | H3 | 108.6° | 109.6° |
| N | C2 | H2 | 108.5° | 109.6° |
| C2 | C3 | N1 | 111.5° | 109.3° |
| C3 | C2 | H3 | 108.5° | 109.6° |
| C3 | C2 | H2 | 108.6° | 109.8° |
| C2 | C3 | H5 | 109.0° | 109.5° |
| C2 | C3 | H4 | 108.9° | 109.5° |
| C3 | N1 | C4 | 111.0° | 111.0° |
| C3 | N1 | C15 | 109.3° | 111.3° |
| N1 | C3 | H5 | 108.9° | 109.5° |
| N1 | C3 | H4 | 108.9° | 109.5° |
| N1 | C4 | C5 | 112.3° | 109.5° |
| C4 | N1 | C15 | 111.2° | 111.0° |
| N1 | C4 | H6 | 108.8° | 109.4° |
| N1 | C4 | H7 | 108.7° | 109.5° |
| C4 | C5 | C6 | 121.0° | 120.1° |
| C4 | C5 | C14 | 119.8° | 120.2° |
| C5 | C4 | H6 | 108.7° | 109.5° |
| C5 | C4 | H7 | 108.8° | 109.5° |
| C5 | C6 | C7 | 121.8° | 121.0° |
| C6 | C5 | C14 | 119.1° | 119.7° |
| C5 | C6 | H8 | 119.1° | 119.5° |
| C6 | C7 | C8 | 120.1° | 121.0° |
| C7 | C6 | H8 | 119.1° | 119.5° |
| C6 | C7 | H9 | 120.0° | 119.5° |
| C7 | C8 | C9 | 120.6° | 119.6° |
| C8 | C7 | H9 | 119.9° | 119.5° |
| C7 | C8 | H10 | 119.7° | 120.2° |
| C8 | C9 | C10 | 121.4° | 121.2° |
| C8 | C9 | C14 | 119.4° | 119.4° |
| C9 | C8 | H10 | 119.7° | 120.2° |
| C9 | C10 | C11 | 120.8° | 119.6° |
| C10 | C9 | C14 | 119.2° | 119.4° |
| C9 | C10 | H11 | 119.6° | 120.2° |
| C10 | C11 | C12 | 120.5° | 121.0° |
| C11 | C10 | H11 | 119.6° | 120.2° |
| C10 | C11 | H12 | 119.7° | 119.5° |
| C11 | C12 | C13 | 120.2° | 121.0° |
| C12 | C11 | H12 | 119.7° | 119.5° |
| C11 | C12 | H13 | 119.9° | 119.5° |
| C12 | C13 | C14 | 121.3° | 119.7° |
| C12 | C13 | H14 | 119.4° | 120.2° |
| C13 | C12 | H13 | 119.9° | 119.5° |
| C13 | C14 | C5 | 123.2° | 121.3° |
| C13 | C14 | C9 | 117.9° | 119.4° |
| C14 | C13 | H14 | 119.3° | 120.2° |
| C5 | C14 | C9 | 118.9° | 119.3° |
| N1 | C15 | C16 | 110.9° | 109.3° |
| N1 | C15 | H16 | 109.1° | 109.5° |
| N1 | C15 | H15 | 109.1° | 109.5° |
| C15 | C16 | N | 112.2° | 108.5° |
| C16 | C15 | H16 | 109.1° | 109.5° |
| C16 | C15 | H15 | 109.1° | 109.5° |
| C15 | C16 | H18 | 108.8° | 109.6° |
| C15 | C16 | H17 | 108.8° | 109.6° |
| N | C16 | H18 | 108.8° | 109.6° |
| N | C16 | H17 | 108.8° | 109.6° |
| H6 | C4 | H7 | 109.5° | 109.5° |
| H16 | C15 | H15 | 109.5° | 109.5° |
| H | C | H20 | 109.5° | 109.5° |
| H | C | H1 | 109.4° | 109.5° |
| H20 | C | H1 | 109.5° | 109.4° |
| H18 | C16 | H17 | 109.5° | 109.8° |
| H3 | C2 | H2 | 109.5° | 109.6° |
| H5 | C3 | H4 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | O | N | 178.2° | 180.0° |
| C | C1 | N | C2 | 35.2° | 180.0° |
| C | C1 | N | C16 | 103.7° | 0.0° |
| C1 | C | H | H20 | 120.0° | 120.0° |
| C1 | C | H | H1 | 120.0° | 120.0° |
| C1 | C | H20 | H1 | 120.0° | 120.0° |
| O | C1 | N | C2 | 146.4° | 0.0° |
| O | C1 | N | C16 | 74.6° | 179.9° |
| O | C1 | C | H | 0.0° | 90.0° |
| O | C1 | C | H20 | 120.0° | 150.0° |
| O | C1 | C | H1 | 120.0° | 30.1° |
| C1 | N | C2 | C16 | 140.5° | 179.9° |
| C1 | N | C2 | C3 | 94.2° | 128.8° |
| C1 | N | C16 | C15 | 91.9° | 128.8° |
| N | C1 | C | H | 178.4° | 90.0° |
| N | C1 | C | H20 | 61.6° | 30.0° |
| N | C1 | C | H1 | 58.4° | 150.0° |
| C1 | N | C16 | H18 | 28.5° | 9.1° |
| C1 | N | C16 | H17 | 147.7° | 111.5° |
| C1 | N | C2 | H3 | 26.3° | 9.1° |
| C1 | N | C2 | H2 | 145.2° | 111.3° |
| N | C2 | C3 | H3 | 120.6° | 119.7° |
| N | C2 | C3 | H2 | 120.5° | 119.8° |
| N | C2 | C3 | N1 | 51.6° | 53.8° |
| C2 | N | C16 | C15 | 48.0° | 51.1° |
| C2 | N | C16 | H18 | 168.4° | 170.9° |
| C2 | N | C16 | H17 | 72.4° | 68.6° |
| N | C2 | H3 | H2 | 118.3° | 120.3° |
| N | C2 | C3 | H5 | 68.7° | 173.8° |
| N | C2 | C3 | H4 | 171.9° | 66.1° |
| C2 | C3 | N1 | H5 | 120.3° | 119.9° |
| C2 | C3 | N1 | H4 | 120.3° | 119.9° |
| C2 | C3 | N1 | C4 | 178.5° | 172.8° |
| C2 | C3 | N1 | C15 | 58.5° | 63.1° |
| C3 | C2 | N | C16 | 46.3° | 51.1° |
| C3 | C2 | H3 | H2 | 118.4° | 120.6° |
| C2 | C3 | H5 | H4 | 119.1° | 120.1° |
| C3 | N1 | C4 | C15 | 122.0° | 124.3° |
| C3 | N1 | C4 | C5 | 35.9° | 164.2° |
| C3 | N1 | C15 | C16 | 60.4° | 63.1° |
| C3 | N1 | C4 | H6 | 156.3° | 75.8° |
| C3 | N1 | C4 | H7 | 84.5° | 44.2° |
| C3 | N1 | C15 | H16 | 59.8° | 56.8° |
| C3 | N1 | C15 | H15 | 179.3° | 176.9° |
| N1 | C3 | C2 | H3 | 172.2° | 173.5° |
| N1 | C3 | C2 | H2 | 68.9° | 66.0° |
| N1 | C3 | H5 | H4 | 119.0° | 120.1° |
| N1 | C4 | C5 | H6 | 120.4° | 120.0° |
| N1 | C4 | C5 | H7 | 120.4° | 120.0° |
| N1 | C4 | C5 | C6 | 100.6° | 105.5° |
| N1 | C4 | C5 | C14 | 76.1° | 74.8° |
| C4 | N1 | C15 | C16 | 176.7° | 172.7° |
| N1 | C4 | H6 | H7 | 118.7° | 120.0° |
| C4 | N1 | C15 | H16 | 63.1° | 67.3° |
| C4 | N1 | C15 | H15 | 56.5° | 52.8° |
| C4 | N1 | C3 | H5 | 61.2° | 52.8° |
| C4 | N1 | C3 | H4 | 58.1° | 67.4° |
| C4 | C5 | C6 | C14 | 176.7° | 179.7° |
| C4 | C5 | C6 | C7 | 178.7° | 180.0° |
| C4 | C5 | C14 | C13 | 2.3° | 0.0° |
| C4 | C5 | C14 | C9 | 178.1° | 179.7° |
| C5 | C4 | N1 | C15 | 157.9° | 71.5° |
| C5 | C4 | H6 | H7 | 118.7° | 120.0° |
| C4 | C5 | C6 | H8 | 1.3° | 0.1° |
| C5 | C6 | C7 | H8 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 1.3° | 0.0° |
| C6 | C5 | C14 | C13 | 179.1° | 179.7° |
| C6 | C5 | C14 | C9 | 1.4° | 0.6° |
| C6 | C5 | C4 | H6 | 139.0° | 14.4° |
| C6 | C5 | C4 | H7 | 19.8° | 134.5° |
| C5 | C6 | C7 | H9 | 178.7° | 180.0° |
| C6 | C7 | C8 | H9 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.1° | 0.0° |
| C7 | C6 | C5 | C14 | 2.0° | 0.3° |
| C6 | C7 | C8 | H10 | 179.9° | 180.0° |
| C7 | C8 | C9 | H10 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 179.5° | 179.7° |
| C7 | C8 | C9 | C14 | 0.5° | 0.3° |
| C8 | C7 | C6 | H8 | 178.7° | 179.9° |
| C8 | C9 | C10 | C14 | 180.0° | 179.4° |
| C8 | C9 | C10 | C11 | 179.4° | 179.4° |
| C8 | C9 | C14 | C13 | 179.7° | 179.7° |
| C8 | C9 | C14 | C5 | 0.2° | 0.6° |
| C9 | C8 | C7 | H9 | 179.9° | 180.0° |
| C8 | C9 | C10 | H11 | 0.6° | 0.6° |
| C9 | C10 | C11 | H11 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 1.5° | 0.2° |
| C10 | C9 | C14 | C13 | 0.3° | 0.3° |
| C10 | C9 | C14 | C5 | 179.8° | 180.0° |
| C10 | C9 | C8 | H10 | 0.5° | 0.4° |
| C9 | C10 | C11 | H12 | 178.5° | 180.0° |
| C10 | C11 | C12 | H12 | 180.0° | 179.8° |
| C10 | C11 | C12 | C13 | 1.5° | 0.2° |
| C11 | C10 | C9 | C14 | 0.6° | 0.0° |
| C10 | C11 | C12 | H13 | 178.4° | 179.7° |
| C11 | C12 | C13 | H13 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.7° | 0.0° |
| C12 | C11 | C10 | H11 | 178.5° | 179.7° |
| C11 | C12 | C13 | H14 | 179.3° | 179.9° |
| C12 | C13 | C14 | H14 | 180.0° | 179.9° |
| C12 | C13 | C14 | C5 | 179.8° | 180.0° |
| C12 | C13 | C14 | C9 | 0.2° | 0.3° |
| C13 | C12 | C11 | H12 | 178.5° | 180.0° |
| C13 | C14 | C5 | C9 | 179.6° | 179.7° |
| C14 | C13 | C12 | H13 | 179.3° | 180.0° |
| C14 | C5 | C4 | H6 | 44.3° | 165.2° |
| C14 | C5 | C4 | H7 | 163.5° | 45.2° |
| C14 | C5 | C6 | H8 | 178.0° | 179.7° |
| C5 | C14 | C13 | H14 | 0.2° | 0.0° |
| C14 | C9 | C8 | H10 | 179.5° | 179.7° |
| C14 | C9 | C10 | H11 | 179.4° | 180.0° |
| C9 | C14 | C13 | H14 | 179.8° | 179.6° |
| N1 | C15 | C16 | H16 | 120.2° | 120.0° |
| N1 | C15 | C16 | H15 | 120.2° | 120.0° |
| N1 | C15 | C16 | N | 55.5° | 53.8° |
| C15 | N1 | C4 | H6 | 81.7° | 48.5° |
| C15 | N1 | C4 | H7 | 37.4° | 168.5° |
| N1 | C15 | H16 | H15 | 119.3° | 120.1° |
| N1 | C15 | C16 | H18 | 175.9° | 173.6° |
| N1 | C15 | C16 | H17 | 64.9° | 65.9° |
| C15 | N1 | C3 | H5 | 61.8° | 176.9° |
| C15 | N1 | C3 | H4 | 178.8° | 56.8° |
| C15 | C16 | N | H18 | 120.4° | 119.7° |
| C15 | C16 | N | H17 | 120.4° | 119.7° |
| C16 | C15 | H16 | H15 | 119.4° | 120.1° |
| C15 | C16 | H18 | H17 | 118.7° | 120.5° |
| N | C16 | C15 | H16 | 64.7° | 66.2° |
| N | C16 | C15 | H15 | 175.7° | 173.8° |
| N | C16 | H18 | H17 | 118.8° | 120.4° |
| C16 | N | C2 | H3 | 166.8° | 170.9° |
| C16 | N | C2 | H2 | 74.3° | 68.8° |
| H8 | C6 | C7 | H9 | 1.3° | 0.1° |
| H9 | C7 | C8 | H10 | 0.1° | 0.1° |
| H11 | C10 | C11 | H12 | 1.5° | 0.0° |
| H14 | C13 | C12 | H13 | 0.7° | 0.1° |
| H16 | C15 | C16 | H18 | 55.7° | 53.6° |
| H16 | C15 | C16 | H17 | 174.9° | 174.2° |
| H15 | C15 | C16 | H18 | 63.9° | 66.5° |
| H15 | C15 | C16 | H17 | 55.3° | 54.1° |
| H | C | H20 | H1 | 120.0° | 120.0° |
| H12 | C11 | C12 | H13 | 1.5° | 0.0° |
| H3 | C2 | C3 | H5 | 51.9° | 66.5° |
| H3 | C2 | C3 | H4 | 67.5° | 53.7° |
| H2 | C2 | C3 | H5 | 170.8° | 53.9° |
| H2 | C2 | C3 | H4 | 51.4° | 174.1° |
