3ZG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C8 | doub | 1.33Å | 1.34Å | Aromatic |
| N2 | C7 | sing | 1.31Å | 1.33Å | Aromatic |
| C8 | C9 | sing | 1.36Å | 1.36Å | Aromatic |
| C7 | C6 | doub | 1.40Å | 1.42Å | Aromatic |
| C9 | C10 | doub | 1.41Å | 1.42Å | Aromatic |
| C6 | C10 | sing | 1.42Å | 1.41Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.42Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.42Å | Aromatic |
| C5 | C4 | doub | 1.36Å | 1.36Å | Aromatic |
| C11 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | N1 | sing | 1.40Å | 1.42Å | |
| O1 | C2 | doub | 1.22Å | 1.22Å | |
| N1 | C2 | sing | 1.35Å | 1.37Å | |
| C2 | N | sing | 1.35Å | 1.33Å | |
| N | C1 | sing | 1.47Å | 1.44Å | |
| C1 | C | sing | 1.51Å | 1.51Å | |
| O | C | doub | 1.21Å | 1.21Å | |
| C | N3 | sing | 1.35Å | 1.34Å | |
| N3 | C12 | sing | 1.47Å | 1.45Å | |
| N3 | C15 | sing | 1.47Å | 1.47Å | |
| C12 | C13 | sing | 1.55Å | 1.50Å | |
| C13 | C14 | sing | 1.55Å | 1.45Å | |
| C15 | C14 | sing | 1.54Å | 1.49Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| N1 | H3 | sing | 0.97Å | 1.00Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| N | H16 | sing | 0.97Å | 1.00Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| C1 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | N2 | C7 | 117.5° | 122.9° |
| N2 | C8 | C9 | 124.0° | 121.8° |
| N2 | C8 | H5 | 118.0° | 119.1° |
| N2 | C7 | C6 | 124.3° | 119.9° |
| N2 | C7 | H4 | 117.9° | 120.1° |
| C8 | C9 | C10 | 119.1° | 118.7° |
| C9 | C8 | H5 | 118.0° | 119.1° |
| C8 | C9 | H6 | 120.5° | 120.7° |
| C7 | C6 | C10 | 116.9° | 118.6° |
| C7 | C6 | C5 | 124.3° | 121.9° |
| C6 | C7 | H4 | 117.9° | 120.0° |
| C9 | C10 | C6 | 118.1° | 118.2° |
| C9 | C10 | C11 | 122.9° | 122.2° |
| C10 | C9 | H6 | 120.4° | 120.7° |
| C10 | C6 | C5 | 118.8° | 119.5° |
| C6 | C10 | C11 | 118.9° | 119.6° |
| C6 | C5 | C4 | 120.9° | 119.7° |
| C6 | C5 | H2 | 119.5° | 120.1° |
| C10 | C11 | C3 | 121.0° | 119.4° |
| C10 | C11 | H7 | 119.5° | 120.3° |
| C5 | C4 | C3 | 121.0° | 121.0° |
| C5 | C4 | H1 | 119.5° | 119.4° |
| C4 | C5 | H2 | 119.6° | 120.2° |
| C11 | C3 | C4 | 119.3° | 120.7° |
| C11 | C3 | N1 | 124.3° | 119.6° |
| C3 | C11 | H7 | 119.5° | 120.3° |
| C4 | C3 | N1 | 116.3° | 119.6° |
| C3 | C4 | H1 | 119.5° | 119.5° |
| C3 | N1 | C2 | 128.6° | 120.0° |
| C3 | N1 | H3 | 115.7° | 120.0° |
| O1 | C2 | N1 | 124.4° | 120.0° |
| O1 | C2 | N | 121.6° | 120.0° |
| N1 | C2 | N | 113.9° | 120.0° |
| C2 | N1 | H3 | 115.7° | 120.1° |
| C2 | N | C1 | 120.5° | 120.0° |
| C2 | N | H16 | 119.8° | 120.1° |
| N | C1 | C | 108.5° | 109.5° |
| C1 | N | H16 | 119.8° | 119.9° |
| N | C1 | H17 | 109.7° | 109.5° |
| N | C1 | H18 | 109.7° | 109.4° |
| C1 | C | O | 121.2° | 120.0° |
| C1 | C | N3 | 117.2° | 120.0° |
| C | C1 | H17 | 109.7° | 109.5° |
| C | C1 | H18 | 109.7° | 109.5° |
| O | C | N3 | 121.7° | 120.0° |
| C | N3 | C12 | 128.7° | 125.7° |
| C | N3 | C15 | 120.2° | 125.7° |
| C12 | N3 | C15 | 111.1° | 108.7° |
| N3 | C12 | C13 | 102.8° | 104.9° |
| N3 | C12 | H8 | 111.2° | 110.4° |
| N3 | C12 | H9 | 111.1° | 110.5° |
| N3 | C15 | C14 | 102.6° | 107.3° |
| N3 | C15 | H14 | 111.1° | 109.9° |
| N3 | C15 | H15 | 111.2° | 109.9° |
| C12 | C13 | C14 | 104.9° | 101.6° |
| C13 | C12 | H8 | 111.1° | 110.4° |
| C13 | C12 | H9 | 111.1° | 110.4° |
| C12 | C13 | H10 | 110.6° | 111.0° |
| C12 | C13 | H11 | 110.6° | 111.1° |
| C13 | C14 | C15 | 104.8° | 102.9° |
| C14 | C13 | H10 | 110.6° | 111.0° |
| C14 | C13 | H11 | 110.6° | 111.0° |
| C13 | C14 | H12 | 110.6° | 110.7° |
| C13 | C14 | H13 | 110.6° | 110.7° |
| C15 | C14 | H12 | 110.6° | 110.7° |
| C15 | C14 | H13 | 110.6° | 110.9° |
| C14 | C15 | H14 | 111.2° | 109.9° |
| C14 | C15 | H15 | 111.2° | 109.9° |
| H8 | C12 | H9 | 109.4° | 110.3° |
| H10 | C13 | H11 | 109.5° | 110.9° |
| H12 | C14 | H13 | 109.5° | 110.7° |
| H14 | C15 | H15 | 109.5° | 110.0° |
| H17 | C1 | H18 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C8 | C9 | H5 | 180.0° | 179.9° |
| C8 | N2 | C7 | C6 | 1.5° | 0.1° |
| N2 | C8 | C9 | C10 | 0.7° | 0.1° |
| C8 | N2 | C7 | H4 | 178.5° | 180.0° |
| N2 | C8 | C9 | H6 | 179.3° | 180.0° |
| C7 | N2 | C8 | C9 | 1.2° | 0.1° |
| N2 | C7 | C6 | H4 | 180.0° | 179.9° |
| N2 | C7 | C6 | C10 | 0.1° | 0.1° |
| N2 | C7 | C6 | C5 | 178.9° | 179.9° |
| C7 | N2 | C8 | H5 | 178.8° | 180.0° |
| C8 | C9 | C10 | H6 | 180.0° | 179.9° |
| C8 | C9 | C10 | C6 | 2.3° | 0.0° |
| C8 | C9 | C10 | C11 | 177.2° | 180.0° |
| C7 | C6 | C10 | C9 | 2.0° | 0.0° |
| C7 | C6 | C10 | C5 | 178.8° | 180.0° |
| C7 | C6 | C10 | C11 | 177.5° | 180.0° |
| C7 | C6 | C5 | C4 | 177.8° | 180.0° |
| C7 | C6 | C5 | H2 | 2.2° | 0.0° |
| C9 | C10 | C6 | C11 | 179.5° | 180.0° |
| C9 | C10 | C6 | C5 | 179.1° | 180.0° |
| C9 | C10 | C11 | C3 | 179.9° | 180.0° |
| C10 | C9 | C8 | H5 | 179.3° | 180.0° |
| C9 | C10 | C11 | H7 | 0.1° | 0.1° |
| C10 | C6 | C5 | C4 | 1.0° | 0.0° |
| C6 | C10 | C11 | C3 | 0.6° | 0.0° |
| C10 | C6 | C5 | H2 | 179.0° | 180.0° |
| C10 | C6 | C7 | H4 | 179.9° | 180.0° |
| C6 | C10 | C9 | H6 | 177.6° | 179.9° |
| C6 | C10 | C11 | H7 | 179.4° | 179.9° |
| C5 | C6 | C10 | C11 | 1.3° | 0.0° |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C6 | C5 | C4 | H1 | 179.8° | 179.7° |
| C5 | C6 | C7 | H4 | 1.1° | 0.0° |
| C10 | C11 | C3 | H7 | 180.0° | 179.9° |
| C10 | C11 | C3 | C4 | 0.6° | 0.0° |
| C10 | C11 | C3 | N1 | 177.8° | 179.8° |
| C11 | C10 | C9 | H6 | 2.8° | 0.1° |
| C5 | C4 | C3 | C11 | 0.9° | 0.1° |
| C5 | C4 | C3 | H1 | 180.0° | 179.6° |
| C5 | C4 | C3 | N1 | 178.3° | 179.8° |
| C11 | C3 | C4 | N1 | 177.4° | 179.8° |
| C11 | C3 | N1 | C2 | 9.2° | 33.9° |
| C11 | C3 | C4 | H1 | 179.0° | 179.7° |
| C11 | C3 | N1 | H3 | 170.8° | 146.1° |
| C4 | C3 | N1 | C2 | 168.1° | 146.3° |
| C3 | C4 | C5 | H2 | 179.8° | 180.0° |
| C4 | C3 | N1 | H3 | 11.9° | 33.7° |
| C4 | C3 | C11 | H7 | 179.4° | 179.9° |
| C3 | N1 | C2 | O1 | 11.8° | 5.4° |
| C3 | N1 | C2 | H3 | 180.0° | 179.9° |
| C3 | N1 | C2 | N | 171.2° | 174.6° |
| N1 | C3 | C4 | H1 | 1.6° | 0.1° |
| N1 | C3 | C11 | H7 | 2.2° | 0.3° |
| O1 | C2 | N1 | N | 176.9° | 180.0° |
| O1 | C2 | N | C1 | 14.7° | 0.0° |
| O1 | C2 | N1 | H3 | 168.1° | 174.7° |
| O1 | C2 | N | H16 | 165.3° | 180.0° |
| N1 | C2 | N | C1 | 162.3° | 179.9° |
| N1 | C2 | N | H16 | 17.6° | 0.0° |
| C2 | N | C1 | H16 | 180.0° | 179.9° |
| C2 | N | C1 | C | 94.4° | 180.0° |
| N | C2 | N1 | H3 | 8.8° | 5.3° |
| C2 | N | C1 | H17 | 145.7° | 59.9° |
| C2 | N | C1 | H18 | 25.4° | 60.0° |
| N | C1 | C | H17 | 119.9° | 120.1° |
| N | C1 | C | H18 | 119.8° | 119.9° |
| N | C1 | C | O | 6.8° | 0.1° |
| N | C1 | C | N3 | 173.0° | 180.0° |
| N | C1 | H17 | H18 | 120.4° | 119.9° |
| C1 | C | O | N3 | 179.8° | 180.0° |
| C1 | C | N3 | C12 | 2.6° | 180.0° |
| C1 | C | N3 | C15 | 179.4° | 0.0° |
| C | C1 | N | H16 | 85.6° | 0.1° |
| C | C1 | H17 | H18 | 120.4° | 120.0° |
| O | C | N3 | C12 | 177.2° | 0.0° |
| O | C | N3 | C15 | 0.9° | 180.0° |
| O | C | C1 | H17 | 113.1° | 120.0° |
| O | C | C1 | H18 | 126.6° | 120.0° |
| C | N3 | C12 | C15 | 178.2° | 180.0° |
| C | N3 | C12 | C13 | 169.0° | 155.9° |
| C | N3 | C15 | C14 | 168.3° | 179.0° |
| C | N3 | C12 | H8 | 72.1° | 37.1° |
| C | N3 | C12 | H9 | 50.1° | 85.2° |
| C | N3 | C15 | H14 | 72.8° | 61.6° |
| C | N3 | C15 | H15 | 49.4° | 59.5° |
| N3 | C | C1 | H17 | 67.1° | 60.0° |
| N3 | C | C1 | H18 | 53.2° | 60.0° |
| N3 | C12 | C13 | H8 | 119.0° | 118.8° |
| N3 | C12 | C13 | H9 | 118.9° | 119.0° |
| N3 | C12 | C13 | C14 | 29.0° | 37.0° |
| C12 | N3 | C15 | C14 | 13.3° | 1.0° |
| N3 | C12 | H8 | H9 | 123.1° | 122.4° |
| N3 | C12 | C13 | H10 | 148.3° | 81.0° |
| N3 | C12 | C13 | H11 | 90.3° | 155.1° |
| C12 | N3 | C15 | H14 | 105.6° | 118.4° |
| C12 | N3 | C15 | H15 | 132.2° | 120.5° |
| C15 | N3 | C12 | C13 | 9.2° | 24.1° |
| N3 | C15 | C14 | C13 | 31.5° | 22.2° |
| N3 | C15 | C14 | H14 | 118.9° | 119.4° |
| N3 | C15 | C14 | H15 | 118.9° | 119.5° |
| C15 | N3 | C12 | H8 | 109.8° | 143.0° |
| C15 | N3 | C12 | H9 | 128.1° | 94.8° |
| N3 | C15 | C14 | H12 | 87.8° | 140.5° |
| N3 | C15 | C14 | H13 | 150.7° | 96.2° |
| N3 | C15 | H14 | H15 | 123.2° | 121.1° |
| C12 | C13 | C14 | H10 | 119.3° | 118.1° |
| C12 | C13 | C14 | H11 | 119.3° | 118.1° |
| C12 | C13 | C14 | C15 | 38.2° | 35.5° |
| C13 | C12 | H8 | H9 | 123.1° | 122.2° |
| C12 | C13 | H10 | H11 | 122.1° | 124.0° |
| C12 | C13 | C14 | H12 | 81.1° | 153.8° |
| C12 | C13 | C14 | H13 | 157.5° | 83.1° |
| C13 | C14 | C15 | H12 | 119.2° | 118.3° |
| C13 | C14 | C15 | H13 | 119.3° | 118.5° |
| C14 | C13 | C12 | H8 | 90.0° | 155.9° |
| C14 | C13 | C12 | H9 | 147.9° | 82.0° |
| C14 | C13 | H10 | H11 | 122.1° | 123.8° |
| C13 | C14 | H12 | H13 | 122.2° | 123.2° |
| C13 | C14 | C15 | H14 | 87.4° | 141.6° |
| C13 | C14 | C15 | H15 | 150.4° | 97.2° |
| C15 | C14 | C13 | H10 | 157.5° | 82.6° |
| C15 | C14 | C13 | H11 | 81.1° | 153.6° |
| C15 | C14 | H12 | H13 | 122.2° | 123.4° |
| C14 | C15 | H14 | H15 | 123.2° | 121.1° |
| H1 | C4 | C5 | H2 | 0.2° | 0.3° |
| H5 | C8 | C9 | H6 | 0.7° | 0.1° |
| H8 | C12 | C13 | H10 | 29.3° | 37.8° |
| H8 | C12 | C13 | H11 | 150.8° | 86.1° |
| H9 | C12 | C13 | H10 | 92.8° | 160.0° |
| H9 | C12 | C13 | H11 | 28.6° | 36.1° |
| H10 | C13 | C14 | H12 | 38.2° | 35.7° |
| H10 | C13 | C14 | H13 | 83.3° | 158.9° |
| H11 | C13 | C14 | H12 | 159.7° | 88.1° |
| H11 | C13 | C14 | H13 | 38.2° | 35.1° |
| H12 | C14 | C15 | H14 | 153.4° | 100.1° |
| H12 | C14 | C15 | H15 | 31.1° | 21.0° |
| H13 | C14 | C15 | H14 | 31.9° | 23.2° |
| H13 | C14 | C15 | H15 | 90.3° | 144.3° |
| H16 | N | C1 | H17 | 34.3° | 120.0° |
| H16 | N | C1 | H18 | 154.6° | 120.1° |
