2HV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C13 | sing | 1.53Å | 1.52Å | |
| C14 | C15 | sing | 1.53Å | 1.51Å | |
| C | C1 | sing | 1.51Å | 1.50Å | |
| C13 | C12 | sing | 1.53Å | 1.51Å | |
| C15 | C16 | sing | 1.53Å | 1.51Å | |
| C1 | N | sing | 1.35Å | 1.37Å | |
| C1 | O | doub | 1.21Å | 1.23Å | |
| C12 | N3 | sing | 1.47Å | 1.47Å | |
| C16 | N3 | sing | 1.47Å | 1.47Å | |
| N | C2 | sing | 1.39Å | 1.38Å | |
| N3 | C11 | sing | 1.40Å | 1.42Å | |
| C2 | N1 | doub | 1.29Å | 1.31Å | Aromatic |
| C2 | S | sing | 1.76Å | 1.73Å | Aromatic |
| N1 | C3 | sing | 1.34Å | 1.38Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| S | C4 | sing | 1.71Å | 1.72Å | Aromatic |
| N2 | C6 | sing | 1.40Å | 1.42Å | |
| N2 | C5 | sing | 1.35Å | 1.35Å | |
| C6 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C5 | sing | 1.47Å | 1.48Å | |
| C3 | C4 | doub | 1.35Å | 1.36Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | O1 | doub | 1.22Å | 1.23Å | |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| N | H3 | sing | 0.97Å | 1.00Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C14 | C15 | 110.7° | 109.2° |
| C14 | C13 | C12 | 111.2° | 109.3° |
| C13 | C14 | H14 | 109.1° | 109.5° |
| C13 | C14 | H15 | 109.2° | 109.5° |
| C14 | C13 | H12 | 109.0° | 109.5° |
| C14 | C13 | H13 | 109.0° | 109.5° |
| C14 | C15 | C16 | 110.6° | 109.3° |
| C14 | C15 | H16 | 109.2° | 109.5° |
| C14 | C15 | H17 | 109.2° | 109.5° |
| C15 | C14 | H14 | 109.2° | 109.5° |
| C15 | C14 | H15 | 109.2° | 109.5° |
| C | C1 | N | 115.2° | 120.0° |
| C | C1 | O | 121.8° | 120.0° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H | 109.5° | 109.5° |
| C13 | C12 | N3 | 112.1° | 109.5° |
| C12 | C13 | H12 | 109.0° | 109.5° |
| C12 | C13 | H13 | 109.0° | 109.5° |
| C13 | C12 | H11 | 108.8° | 109.5° |
| C13 | C12 | H10 | 108.8° | 109.5° |
| C15 | C16 | N3 | 112.4° | 109.5° |
| C15 | C16 | H18 | 108.7° | 109.5° |
| C15 | C16 | H19 | 108.7° | 109.4° |
| C16 | C15 | H16 | 109.2° | 109.5° |
| C16 | C15 | H17 | 109.2° | 109.6° |
| N | C1 | O | 123.0° | 120.0° |
| C1 | N | C2 | 126.5° | 120.0° |
| C1 | N | H3 | 116.7° | 120.0° |
| C12 | N3 | C16 | 113.6° | 111.2° |
| C12 | N3 | C11 | 117.4° | 111.0° |
| N3 | C12 | H11 | 108.8° | 109.4° |
| N3 | C12 | H10 | 108.8° | 109.5° |
| C16 | N3 | C11 | 122.4° | 111.0° |
| N3 | C16 | H18 | 108.7° | 109.5° |
| N3 | C16 | H19 | 108.7° | 109.5° |
| N | C2 | N1 | 120.2° | 125.3° |
| N | C2 | S | 124.2° | 125.3° |
| C2 | N | H3 | 116.8° | 120.0° |
| N3 | C11 | C10 | 118.5° | 120.1° |
| N3 | C11 | C6 | 122.2° | 120.1° |
| N1 | C2 | S | 115.6° | 109.5° |
| C2 | N1 | C3 | 109.5° | 115.7° |
| C2 | S | C4 | 88.7° | 90.7° |
| N1 | C3 | C5 | 120.4° | 122.5° |
| N1 | C3 | C4 | 115.9° | 115.0° |
| C10 | C11 | C6 | 119.3° | 119.8° |
| C11 | C10 | C9 | 120.3° | 120.0° |
| C11 | C10 | H9 | 119.8° | 120.0° |
| C11 | C6 | N2 | 120.7° | 120.1° |
| C11 | C6 | C7 | 119.0° | 119.8° |
| C10 | C9 | C8 | 120.4° | 120.2° |
| C9 | C10 | H9 | 119.8° | 120.0° |
| C10 | C9 | H8 | 119.8° | 119.9° |
| S | C4 | C3 | 110.3° | 109.2° |
| S | C4 | H4 | 124.8° | 125.4° |
| C6 | N2 | C5 | 130.3° | 120.0° |
| N2 | C6 | C7 | 119.5° | 120.1° |
| C6 | N2 | H5 | 114.8° | 120.0° |
| N2 | C5 | C3 | 113.6° | 120.0° |
| N2 | C5 | O1 | 125.3° | 120.0° |
| C5 | N2 | H5 | 114.9° | 120.0° |
| C6 | C7 | C8 | 120.2° | 120.0° |
| C6 | C7 | H6 | 119.9° | 120.0° |
| C5 | C3 | C4 | 123.7° | 122.4° |
| C3 | C5 | O1 | 121.0° | 120.0° |
| C3 | C4 | H4 | 124.9° | 125.4° |
| C9 | C8 | C7 | 120.5° | 120.2° |
| C8 | C9 | H8 | 119.8° | 119.9° |
| C9 | C8 | H7 | 119.7° | 119.9° |
| C7 | C8 | H7 | 119.7° | 119.9° |
| C8 | C7 | H6 | 119.9° | 120.0° |
| H1 | C | H2 | 109.5° | 109.5° |
| H1 | C | H | 109.4° | 109.4° |
| H2 | C | H | 109.5° | 109.5° |
| H18 | C16 | H19 | 109.5° | 109.4° |
| H16 | C15 | H17 | 109.5° | 109.5° |
| H14 | C14 | H15 | 109.5° | 109.6° |
| H12 | C13 | H13 | 109.5° | 109.5° |
| H11 | C12 | H10 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C14 | C15 | H14 | 120.1° | 119.9° |
| C13 | C14 | C15 | H15 | 120.2° | 119.9° |
| C14 | C13 | C12 | H12 | 120.2° | 120.0° |
| C14 | C13 | C12 | H13 | 120.3° | 120.0° |
| C13 | C14 | C15 | C16 | 55.1° | 57.6° |
| C14 | C13 | C12 | N3 | 53.2° | 59.1° |
| C13 | C14 | C15 | H16 | 175.2° | 62.3° |
| C13 | C14 | C15 | H17 | 65.1° | 177.7° |
| C13 | C14 | H14 | H15 | 119.4° | 120.1° |
| C14 | C13 | H12 | H13 | 119.2° | 120.1° |
| C14 | C13 | C12 | H11 | 173.6° | 60.8° |
| C14 | C13 | C12 | H10 | 67.2° | 179.2° |
| C15 | C14 | C13 | C12 | 54.9° | 57.6° |
| C14 | C15 | C16 | H16 | 120.2° | 119.9° |
| C14 | C15 | C16 | H17 | 120.2° | 120.0° |
| C14 | C15 | C16 | N3 | 54.0° | 59.1° |
| C14 | C15 | C16 | H18 | 66.4° | 179.2° |
| C14 | C15 | C16 | H19 | 174.5° | 60.9° |
| C14 | C15 | H16 | H17 | 119.5° | 120.1° |
| C15 | C14 | H14 | H15 | 119.5° | 120.2° |
| C15 | C14 | C13 | H12 | 65.3° | 62.3° |
| C15 | C14 | C13 | H13 | 175.2° | 177.6° |
| C | C1 | N | O | 179.6° | 180.0° |
| C | C1 | N | C2 | 179.6° | 180.0° |
| C | C1 | N | H3 | 0.4° | 0.0° |
| C1 | C | H1 | H2 | 120.0° | 120.0° |
| C1 | C | H1 | H | 120.0° | 120.0° |
| C1 | C | H2 | H | 120.0° | 120.0° |
| C13 | C12 | N3 | H11 | 120.4° | 120.0° |
| C13 | C12 | N3 | H10 | 120.4° | 120.1° |
| C13 | C12 | N3 | C16 | 52.5° | 61.7° |
| C13 | C12 | N3 | C11 | 155.2° | 174.2° |
| C12 | C13 | C14 | H14 | 65.2° | 177.5° |
| C12 | C13 | C14 | H15 | 175.1° | 62.3° |
| C12 | C13 | H12 | H13 | 119.2° | 120.0° |
| C13 | C12 | H11 | H10 | 118.8° | 120.1° |
| C15 | C16 | N3 | C12 | 53.1° | 61.7° |
| C15 | C16 | N3 | H18 | 120.4° | 120.1° |
| C15 | C16 | N3 | H19 | 120.4° | 120.0° |
| C15 | C16 | N3 | C11 | 156.2° | 174.2° |
| C15 | C16 | H18 | H19 | 118.6° | 119.9° |
| C16 | C15 | H16 | H17 | 119.5° | 120.2° |
| C16 | C15 | C14 | H14 | 65.1° | 177.5° |
| C16 | C15 | C14 | H15 | 175.2° | 62.3° |
| C1 | N | C2 | H3 | 180.0° | 180.0° |
| C1 | N | C2 | N1 | 173.2° | 180.0° |
| C1 | N | C2 | S | 6.9° | 0.2° |
| N | C1 | C | H1 | 179.6° | 90.0° |
| N | C1 | C | H2 | 59.6° | 150.0° |
| N | C1 | C | H | 60.4° | 30.0° |
| O | C1 | N | C2 | 0.0° | 0.0° |
| O | C1 | N | H3 | 180.0° | 180.0° |
| O | C1 | C | H1 | 0.0° | 90.0° |
| O | C1 | C | H2 | 120.0° | 30.0° |
| O | C1 | C | H | 120.0° | 150.1° |
| C12 | N3 | C16 | C11 | 150.7° | 124.1° |
| C12 | N3 | C11 | C10 | 73.1° | 64.2° |
| C12 | N3 | C11 | C6 | 109.1° | 115.8° |
| C12 | N3 | C16 | H18 | 67.3° | 178.2° |
| C12 | N3 | C16 | H19 | 173.5° | 58.2° |
| N3 | C12 | C13 | H12 | 67.0° | 60.8° |
| N3 | C12 | C13 | H13 | 173.5° | 179.1° |
| N3 | C12 | H11 | H10 | 118.8° | 120.0° |
| C16 | N3 | C11 | C10 | 137.2° | 60.0° |
| C16 | N3 | C11 | C6 | 40.6° | 120.0° |
| N3 | C16 | H18 | H19 | 118.7° | 120.0° |
| N3 | C16 | C15 | H16 | 174.2° | 60.8° |
| N3 | C16 | C15 | H17 | 66.2° | 179.1° |
| C16 | N3 | C12 | H11 | 172.9° | 58.3° |
| C16 | N3 | C12 | H10 | 67.9° | 178.2° |
| N | C2 | N1 | S | 179.9° | 179.9° |
| N | C2 | N1 | C3 | 179.8° | 180.0° |
| N | C2 | S | C4 | 179.6° | 179.9° |
| N3 | C11 | C10 | C6 | 177.9° | 180.0° |
| N3 | C11 | C10 | C9 | 174.6° | 180.0° |
| N3 | C11 | C6 | N2 | 17.4° | 0.0° |
| N3 | C11 | C6 | C7 | 172.2° | 179.8° |
| N3 | C11 | C10 | H9 | 5.4° | 0.0° |
| C11 | N3 | C16 | H18 | 83.4° | 54.1° |
| C11 | N3 | C16 | H19 | 35.7° | 65.9° |
| C11 | N3 | C12 | H11 | 34.8° | 65.8° |
| C11 | N3 | C12 | H10 | 84.4° | 54.1° |
| N1 | C2 | S | C4 | 0.3° | 0.0° |
| C2 | N1 | C3 | C5 | 176.9° | 180.0° |
| C2 | N1 | C3 | C4 | 0.9° | 0.3° |
| N1 | C2 | N | H3 | 6.8° | 0.0° |
| S | C2 | N1 | C3 | 0.3° | 0.1° |
| C2 | S | C4 | C3 | 0.8° | 0.2° |
| C2 | S | C4 | H4 | 179.2° | 179.8° |
| S | C2 | N | H3 | 173.1° | 179.9° |
| N1 | C3 | C4 | S | 1.2° | 0.3° |
| N1 | C3 | C5 | N2 | 5.6° | 0.6° |
| N1 | C3 | C5 | C4 | 177.7° | 179.7° |
| N1 | C3 | C5 | O1 | 172.2° | 179.6° |
| N1 | C3 | C4 | H4 | 178.8° | 179.7° |
| C11 | C10 | C9 | H9 | 180.0° | 179.9° |
| C10 | C11 | C6 | N2 | 164.8° | 180.0° |
| C10 | C11 | C6 | C7 | 5.6° | 0.2° |
| C11 | C10 | C9 | C8 | 0.0° | 0.0° |
| C11 | C10 | C9 | H8 | 180.0° | 179.9° |
| C6 | C11 | C10 | C9 | 3.3° | 0.0° |
| C11 | C6 | N2 | C7 | 170.3° | 179.8° |
| C11 | C6 | N2 | C5 | 178.4° | 155.4° |
| C11 | C6 | C7 | C8 | 4.6° | 0.6° |
| C11 | C6 | N2 | H5 | 1.6° | 24.5° |
| C6 | C11 | C10 | H9 | 176.7° | 180.0° |
| C11 | C6 | C7 | H6 | 175.4° | 179.7° |
| C10 | C9 | C8 | H8 | 180.0° | 179.9° |
| C10 | C9 | C8 | C7 | 1.1° | 0.4° |
| C10 | C9 | C8 | H7 | 178.9° | 180.0° |
| S | C4 | C3 | C5 | 176.6° | 180.0° |
| S | C4 | C3 | H4 | 180.0° | 180.0° |
| C6 | N2 | C5 | H5 | 180.0° | 180.0° |
| C6 | N2 | C5 | C3 | 161.3° | 174.2° |
| C6 | N2 | C5 | O1 | 21.1° | 5.6° |
| N2 | C6 | C7 | C8 | 165.9° | 179.7° |
| N2 | C6 | C7 | H6 | 14.1° | 0.0° |
| C5 | N2 | C6 | C7 | 11.3° | 24.8° |
| N2 | C5 | C3 | O1 | 177.7° | 179.8° |
| N2 | C5 | C3 | C4 | 172.1° | 179.7° |
| C6 | C7 | C8 | C9 | 1.3° | 0.7° |
| C6 | C7 | C8 | H6 | 180.0° | 179.7° |
| C7 | C6 | N2 | H5 | 168.7° | 155.2° |
| C6 | C7 | C8 | H7 | 178.7° | 179.7° |
| C5 | C3 | C4 | H4 | 3.4° | 0.0° |
| C3 | C5 | N2 | H5 | 18.6° | 5.8° |
| C4 | C3 | C5 | O1 | 10.1° | 0.1° |
| C9 | C8 | C7 | H7 | 180.0° | 179.6° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C9 | C8 | C7 | H6 | 178.7° | 179.6° |
| O1 | C5 | N2 | H5 | 159.0° | 174.4° |
| C7 | C8 | C9 | H8 | 178.9° | 179.7° |
| H1 | C | H2 | H | 120.0° | 120.0° |
| H9 | C10 | C9 | H8 | 0.0° | 0.0° |
| H8 | C9 | C8 | H7 | 1.1° | 0.1° |
| H7 | C8 | C7 | H6 | 1.2° | 0.0° |
| H18 | C16 | C15 | H16 | 53.7° | 59.4° |
| H18 | C16 | C15 | H17 | 173.4° | 60.8° |
| H19 | C16 | C15 | H16 | 65.4° | 179.3° |
| H19 | C16 | C15 | H17 | 54.3° | 59.1° |
| H16 | C15 | C14 | H14 | 55.1° | 57.6° |
| H16 | C15 | C14 | H15 | 64.6° | 177.8° |
| H17 | C15 | C14 | H14 | 174.7° | 62.4° |
| H17 | C15 | C14 | H15 | 55.0° | 57.7° |
| H14 | C14 | C13 | H12 | 174.5° | 57.6° |
| H14 | C14 | C13 | H13 | 55.0° | 62.5° |
| H15 | C14 | C13 | H12 | 54.9° | 177.7° |
| H15 | C14 | C13 | H13 | 64.6° | 57.7° |
| H12 | C13 | C12 | H11 | 53.4° | 179.2° |
| H12 | C13 | C12 | H10 | 172.6° | 59.2° |
| H13 | C13 | C12 | H11 | 66.1° | 59.2° |
| H13 | C13 | C12 | H10 | 53.1° | 60.8° |
