PVR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C8 | doub | 1.32Å | 1.33Å | Aromatic |
| N3 | C7 | sing | 1.32Å | 1.34Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | N2 | sing | 1.40Å | 1.42Å | |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| N2 | C5 | sing | 1.35Å | 1.35Å | |
| O1 | C5 | doub | 1.21Å | 1.23Å | |
| C5 | C4 | sing | 1.51Å | 1.52Å | |
| C11 | C13 | sing | 1.53Å | 1.50Å | |
| C11 | C12 | sing | 1.53Å | 1.50Å | |
| C4 | N1 | sing | 1.47Å | 1.46Å | |
| C13 | C12 | sing | 1.53Å | 1.48Å | |
| N1 | C14 | sing | 1.47Å | 1.47Å | |
| N1 | C3 | sing | 1.47Å | 1.47Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C3 | C2 | sing | 1.53Å | 1.51Å | |
| C15 | N | sing | 1.47Å | 1.47Å | |
| C2 | N | sing | 1.47Å | 1.47Å | |
| N | C1 | sing | 1.35Å | 1.35Å | |
| C1 | C | sing | 1.51Å | 1.50Å | |
| C1 | O | doub | 1.21Å | 1.22Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| N2 | H10 | sing | 0.97Å | 1.00Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.08Å | 1.08Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| C2 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C | H21 | sing | 1.09Å | 1.10Å | |
| C | H22 | sing | 1.09Å | 1.10Å | |
| C | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | N3 | C7 | 117.4° | 121.8° |
| N3 | C8 | C9 | 123.7° | 120.9° |
| N3 | C8 | H5 | 118.2° | 119.6° |
| N3 | C7 | C6 | 123.5° | 120.6° |
| N3 | C7 | H4 | 118.3° | 119.7° |
| C8 | C9 | C10 | 119.2° | 119.2° |
| C9 | C8 | H5 | 118.1° | 119.5° |
| C8 | C9 | H14 | 120.4° | 120.4° |
| C7 | C6 | C10 | 118.4° | 119.1° |
| C7 | C6 | N2 | 121.3° | 120.5° |
| C6 | C7 | H4 | 118.2° | 119.7° |
| C9 | C10 | C6 | 117.9° | 118.3° |
| C9 | C10 | C11 | 119.8° | 120.8° |
| C10 | C9 | H14 | 120.4° | 120.3° |
| C10 | C6 | N2 | 120.3° | 120.5° |
| C6 | C10 | C11 | 122.3° | 120.8° |
| C6 | N2 | C5 | 125.4° | 120.0° |
| C6 | N2 | H10 | 117.3° | 120.0° |
| C10 | C11 | C13 | 120.5° | 117.5° |
| C10 | C11 | C12 | 121.8° | 117.5° |
| C10 | C11 | H11 | 114.6° | 115.6° |
| N2 | C5 | O1 | 124.1° | 120.0° |
| N2 | C5 | C4 | 114.5° | 120.0° |
| C5 | N2 | H10 | 117.3° | 120.0° |
| O1 | C5 | C4 | 121.4° | 120.0° |
| C5 | C4 | N1 | 113.0° | 109.5° |
| C5 | C4 | H2 | 108.6° | 109.5° |
| C5 | C4 | H3 | 108.6° | 109.5° |
| C13 | C11 | C12 | 59.0° | 60.0° |
| C11 | C13 | C12 | 60.5° | 60.0° |
| C11 | C13 | H6 | 119.9° | 117.5° |
| C11 | C13 | H7 | 119.9° | 117.5° |
| C13 | C11 | H11 | 114.9° | 117.5° |
| C11 | C12 | C13 | 60.5° | 60.0° |
| C12 | C11 | H11 | 114.9° | 117.5° |
| C11 | C12 | H12 | 119.9° | 117.4° |
| C11 | C12 | H13 | 119.9° | 117.5° |
| C4 | N1 | C14 | 111.6° | 111.0° |
| C4 | N1 | C3 | 111.4° | 111.0° |
| N1 | C4 | H2 | 108.6° | 109.5° |
| N1 | C4 | H3 | 108.6° | 109.5° |
| C12 | C13 | H6 | 119.9° | 117.5° |
| C12 | C13 | H7 | 119.9° | 117.4° |
| C13 | C12 | H12 | 119.9° | 117.5° |
| C13 | C12 | H13 | 119.9° | 117.5° |
| C14 | N1 | C3 | 109.1° | 111.3° |
| N1 | C14 | C15 | 110.1° | 109.3° |
| N1 | C14 | H19 | 109.3° | 109.5° |
| N1 | C14 | H20 | 109.3° | 109.5° |
| N1 | C3 | C2 | 109.8° | 109.3° |
| N1 | C3 | H15 | 109.4° | 109.5° |
| N1 | C3 | H16 | 109.4° | 109.5° |
| C14 | C15 | N | 110.5° | 108.5° |
| C14 | C15 | H8 | 109.2° | 109.6° |
| C14 | C15 | H9 | 109.2° | 109.8° |
| C15 | C14 | H19 | 109.3° | 109.5° |
| C15 | C14 | H20 | 109.3° | 109.5° |
| C3 | C2 | N | 110.1° | 108.5° |
| C2 | C3 | H15 | 109.4° | 109.5° |
| C2 | C3 | H16 | 109.4° | 109.5° |
| C3 | C2 | H17 | 109.3° | 109.6° |
| C3 | C2 | H18 | 109.3° | 109.6° |
| C15 | N | C2 | 115.3° | 118.2° |
| C15 | N | C1 | 125.6° | 120.9° |
| N | C15 | H8 | 109.2° | 109.6° |
| N | C15 | H9 | 109.2° | 109.6° |
| C2 | N | C1 | 119.1° | 120.9° |
| N | C2 | H17 | 109.3° | 109.7° |
| N | C2 | H18 | 109.3° | 109.6° |
| N | C1 | C | 118.1° | 120.0° |
| N | C1 | O | 120.5° | 120.1° |
| C | C1 | O | 121.3° | 120.0° |
| C1 | C | H21 | 109.5° | 109.5° |
| C1 | C | H22 | 109.5° | 109.5° |
| C1 | C | H23 | 109.5° | 109.5° |
| H2 | C4 | H3 | 109.5° | 109.5° |
| H6 | C13 | H7 | 109.5° | 115.6° |
| H8 | C15 | H9 | 109.5° | 109.6° |
| H12 | C12 | H13 | 109.5° | 115.6° |
| H15 | C3 | H16 | 109.5° | 109.5° |
| H17 | C2 | H18 | 109.5° | 109.7° |
| H19 | C14 | H20 | 109.5° | 109.5° |
| H21 | C | H22 | 109.5° | 109.5° |
| H21 | C | H23 | 109.5° | 109.4° |
| H22 | C | H23 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C8 | C9 | H5 | 180.0° | 179.9° |
| C8 | N3 | C7 | C6 | 0.1° | 0.0° |
| N3 | C8 | C9 | C10 | 0.7° | 0.0° |
| C8 | N3 | C7 | H4 | 179.9° | 180.0° |
| N3 | C8 | C9 | H14 | 179.3° | 180.0° |
| C7 | N3 | C8 | C9 | 0.1° | 0.0° |
| N3 | C7 | C6 | H4 | 180.0° | 179.9° |
| N3 | C7 | C6 | C10 | 0.5° | 0.0° |
| N3 | C7 | C6 | N2 | 176.8° | 180.0° |
| C7 | N3 | C8 | H5 | 179.9° | 179.9° |
| C8 | C9 | C10 | H14 | 180.0° | 180.0° |
| C8 | C9 | C10 | C6 | 1.1° | 0.0° |
| C8 | C9 | C10 | C11 | 177.4° | 180.0° |
| C7 | C6 | C10 | C9 | 1.0° | 0.0° |
| C7 | C6 | C10 | N2 | 177.4° | 180.0° |
| C7 | C6 | C10 | C11 | 177.5° | 180.0° |
| C7 | C6 | N2 | C5 | 79.1° | 34.7° |
| C7 | C6 | N2 | H10 | 100.9° | 145.2° |
| C9 | C10 | C6 | C11 | 178.5° | 180.0° |
| C9 | C10 | C6 | N2 | 176.4° | 180.0° |
| C9 | C10 | C11 | C13 | 21.9° | 60.0° |
| C9 | C10 | C11 | C12 | 92.2° | 8.6° |
| C10 | C9 | C8 | H5 | 179.3° | 180.0° |
| C9 | C10 | C11 | H11 | 121.8° | 154.3° |
| C10 | C6 | N2 | C5 | 98.2° | 145.2° |
| C6 | C10 | C11 | C13 | 159.6° | 120.0° |
| C6 | C10 | C11 | C12 | 89.3° | 171.4° |
| C10 | C6 | C7 | H4 | 179.5° | 180.0° |
| C10 | C6 | N2 | H10 | 81.8° | 34.9° |
| C6 | C10 | C11 | H11 | 56.6° | 25.7° |
| C6 | C10 | C9 | H14 | 178.9° | 180.0° |
| N2 | C6 | C10 | C11 | 5.1° | 0.0° |
| C6 | N2 | C5 | H10 | 180.0° | 179.9° |
| C6 | N2 | C5 | O1 | 2.9° | 4.7° |
| C6 | N2 | C5 | C4 | 176.8° | 175.3° |
| N2 | C6 | C7 | H4 | 3.2° | 0.1° |
| C10 | C11 | C13 | C12 | 111.1° | 107.5° |
| C10 | C11 | C13 | H11 | 143.7° | 145.0° |
| C10 | C11 | C12 | H11 | 145.9° | 145.0° |
| C10 | C11 | C13 | H6 | 1.5° | 0.0° |
| C10 | C11 | C13 | H7 | 139.3° | 145.1° |
| C10 | C11 | C12 | H12 | 141.5° | 0.0° |
| C10 | C11 | C12 | H13 | 0.7° | 145.0° |
| C11 | C10 | C9 | H14 | 2.6° | 0.0° |
| N2 | C5 | O1 | C4 | 179.7° | 180.0° |
| N2 | C5 | C4 | N1 | 40.6° | 180.0° |
| N2 | C5 | C4 | H2 | 79.9° | 60.0° |
| N2 | C5 | C4 | H3 | 161.1° | 60.0° |
| O1 | C5 | C4 | N1 | 139.7° | 0.0° |
| O1 | C5 | C4 | H2 | 99.8° | 120.0° |
| O1 | C5 | C4 | H3 | 19.2° | 120.0° |
| O1 | C5 | N2 | H10 | 177.1° | 175.2° |
| C5 | C4 | N1 | H2 | 120.5° | 120.0° |
| C5 | C4 | N1 | H3 | 120.5° | 120.0° |
| C5 | C4 | N1 | C14 | 173.5° | 170.0° |
| C5 | C4 | N1 | C3 | 64.2° | 65.7° |
| C5 | C4 | H2 | H3 | 118.4° | 120.0° |
| C4 | C5 | N2 | H10 | 3.2° | 4.8° |
| C13 | C11 | C12 | H11 | 105.3° | 107.5° |
| C11 | C13 | C12 | H6 | 109.6° | 107.5° |
| C11 | C13 | C12 | H7 | 109.6° | 107.5° |
| C11 | C13 | H6 | H7 | 144.5° | 145.8° |
| C13 | C11 | C12 | H12 | 109.6° | 107.5° |
| C13 | C11 | C12 | H13 | 109.6° | 107.5° |
| C11 | C12 | H12 | H13 | 144.5° | 145.7° |
| C4 | N1 | C14 | C3 | 123.5° | 124.2° |
| C4 | N1 | C14 | C15 | 174.0° | 172.7° |
| C4 | N1 | C3 | C2 | 172.5° | 172.8° |
| N1 | C4 | H2 | H3 | 118.4° | 120.0° |
| C4 | N1 | C3 | H15 | 67.4° | 67.3° |
| C4 | N1 | C3 | H16 | 52.5° | 52.8° |
| C4 | N1 | C14 | H19 | 53.9° | 52.7° |
| C4 | N1 | C14 | H20 | 65.9° | 67.3° |
| C12 | C13 | H6 | H7 | 144.4° | 145.6° |
| C13 | C12 | H12 | H13 | 144.5° | 145.7° |
| N1 | C14 | C15 | H19 | 120.1° | 120.0° |
| N1 | C14 | C15 | H20 | 120.1° | 120.0° |
| C14 | N1 | C3 | C2 | 63.8° | 63.1° |
| N1 | C14 | C15 | N | 54.1° | 53.8° |
| C14 | N1 | C4 | H2 | 53.0° | 70.0° |
| C14 | N1 | C4 | H3 | 66.0° | 50.0° |
| N1 | C14 | C15 | H8 | 66.0° | 65.9° |
| N1 | C14 | C15 | H9 | 174.2° | 173.6° |
| C14 | N1 | C3 | H15 | 56.2° | 56.9° |
| C14 | N1 | C3 | H16 | 176.2° | 176.9° |
| N1 | C14 | H19 | H20 | 119.8° | 120.0° |
| C3 | N1 | C14 | C15 | 62.5° | 63.1° |
| N1 | C3 | C2 | H15 | 120.0° | 119.9° |
| N1 | C3 | C2 | H16 | 120.0° | 120.0° |
| N1 | C3 | C2 | N | 56.4° | 53.8° |
| C3 | N1 | C4 | H2 | 175.2° | 54.3° |
| C3 | N1 | C4 | H3 | 56.3° | 174.3° |
| N1 | C3 | H15 | H16 | 119.8° | 120.1° |
| N1 | C3 | C2 | H17 | 176.5° | 173.5° |
| N1 | C3 | C2 | H18 | 63.7° | 65.9° |
| C3 | N1 | C14 | H19 | 177.4° | 176.9° |
| C3 | N1 | C14 | H20 | 57.6° | 56.9° |
| C14 | C15 | N | H8 | 120.1° | 119.7° |
| C14 | C15 | N | H9 | 120.1° | 119.9° |
| C14 | C15 | N | C2 | 49.1° | 51.2° |
| C14 | C15 | N | C1 | 132.1° | 128.8° |
| C14 | C15 | H8 | H9 | 119.6° | 120.6° |
| C15 | C14 | H19 | H20 | 119.7° | 120.1° |
| C3 | C2 | N | C15 | 50.3° | 51.1° |
| C3 | C2 | N | H17 | 120.1° | 119.8° |
| C3 | C2 | N | H18 | 120.1° | 119.7° |
| C3 | C2 | N | C1 | 130.9° | 128.9° |
| C2 | C3 | H15 | H16 | 119.9° | 120.1° |
| C3 | C2 | H17 | H18 | 119.7° | 120.4° |
| C15 | N | C2 | C1 | 178.9° | 180.0° |
| C15 | N | C1 | C | 30.4° | 174.4° |
| C15 | N | C1 | O | 152.4° | 5.6° |
| N | C15 | H8 | H9 | 119.5° | 120.4° |
| C15 | N | C2 | H17 | 170.4° | 170.9° |
| C15 | N | C2 | H18 | 69.8° | 68.6° |
| N | C15 | C14 | H19 | 174.2° | 173.8° |
| N | C15 | C14 | H20 | 66.0° | 66.1° |
| C2 | N | C1 | C | 148.4° | 5.6° |
| C2 | N | C1 | O | 28.9° | 174.4° |
| C2 | N | C15 | H8 | 71.0° | 68.5° |
| C2 | N | C15 | H9 | 169.3° | 171.1° |
| N | C2 | C3 | H15 | 63.6° | 66.2° |
| N | C2 | C3 | H16 | 176.5° | 173.8° |
| N | C2 | H17 | H18 | 119.7° | 120.5° |
| N | C1 | C | O | 177.2° | 180.0° |
| C1 | N | C15 | H8 | 107.8° | 111.5° |
| C1 | N | C15 | H9 | 12.0° | 8.9° |
| C1 | N | C2 | H17 | 10.8° | 9.1° |
| C1 | N | C2 | H18 | 109.0° | 111.4° |
| N | C1 | C | H21 | 177.2° | 4.8° |
| N | C1 | C | H22 | 57.2° | 115.2° |
| N | C1 | C | H23 | 62.7° | 124.9° |
| C1 | C | H21 | H22 | 120.0° | 120.1° |
| C1 | C | H21 | H23 | 120.0° | 120.1° |
| C1 | C | H22 | H23 | 120.0° | 120.0° |
| O | C1 | C | H21 | 0.0° | 175.2° |
| O | C1 | C | H22 | 120.0° | 64.8° |
| O | C1 | C | H23 | 120.0° | 55.1° |
| H5 | C8 | C9 | H14 | 0.7° | 0.1° |
| H6 | C13 | C11 | H11 | 145.2° | 145.0° |
| H6 | C13 | C12 | H12 | 140.8° | 0.1° |
| H6 | C13 | C12 | H13 | 0.0° | 145.0° |
| H7 | C13 | C11 | H11 | 4.4° | 0.1° |
| H7 | C13 | C12 | H12 | 0.0° | 145.0° |
| H7 | C13 | C12 | H13 | 140.8° | 0.0° |
| H8 | C15 | C14 | H19 | 54.0° | 54.1° |
| H8 | C15 | C14 | H20 | 173.8° | 174.2° |
| H9 | C15 | C14 | H19 | 65.7° | 66.4° |
| H9 | C15 | C14 | H20 | 54.1° | 53.7° |
| H11 | C11 | C12 | H12 | 4.3° | 145.1° |
| H11 | C11 | C12 | H13 | 145.1° | 0.0° |
| H15 | C3 | C2 | H17 | 56.5° | 53.6° |
| H15 | C3 | C2 | H18 | 176.3° | 174.1° |
| H16 | C3 | C2 | H17 | 63.4° | 66.5° |
| H16 | C3 | C2 | H18 | 56.4° | 54.1° |
| H21 | C | H22 | H23 | 120.0° | 119.9° |
