1Q3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N15 | C14 | sing | 1.35Å | 1.34Å | Aromatic |
| N15 | N17 | sing | 1.40Å | 1.35Å | Aromatic |
| C14 | C13 | doub | 1.37Å | 1.38Å | Aromatic |
| N17 | C18 | doub | 1.31Å | 1.33Å | Aromatic |
| C13 | C18 | sing | 1.41Å | 1.43Å | Aromatic |
| C13 | C11 | sing | 1.48Å | 1.44Å | |
| N12 | C11 | doub | 1.33Å | 1.33Å | Aromatic |
| N12 | C7 | sing | 1.33Å | 1.35Å | Aromatic |
| C11 | N10 | sing | 1.33Å | 1.33Å | Aromatic |
| O6 | C5 | doub | 1.22Å | 1.23Å | |
| C5 | C7 | sing | 1.48Å | 1.50Å | |
| C5 | N3 | sing | 1.34Å | 1.45Å | |
| C7 | C8 | doub | 1.39Å | 1.46Å | Aromatic |
| N10 | C9 | doub | 1.33Å | 1.34Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.44Å | Aromatic |
| C9 | N19 | sing | 1.39Å | 1.34Å | |
| N3 | C2 | doub | 1.29Å | 1.36Å | |
| C8 | C1 | sing | 1.51Å | 1.46Å | |
| N19 | C20 | sing | 1.47Å | 1.44Å | |
| C2 | C1 | sing | 1.51Å | 1.40Å | |
| C21 | C20 | sing | 1.54Å | 1.54Å | |
| C21 | C22 | sing | 1.55Å | 1.54Å | |
| C20 | C24 | sing | 1.54Å | 1.58Å | |
| C22 | C23 | sing | 1.55Å | 1.53Å | |
| C23 | C24 | sing | 1.54Å | 1.50Å | |
| C24 | C25 | sing | 1.47Å | 1.47Å | |
| C25 | N26 | trip | 1.14Å | 1.14Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H4 | sing | 1.08Å | 1.08Å | |
| N15 | H5 | sing | 0.97Å | 1.00Å | |
| C18 | H6 | sing | 1.08Å | 1.08Å | |
| N19 | H7 | sing | 0.97Å | 1.00Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C22 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| C23 | H13 | sing | 1.09Å | 1.10Å | |
| C23 | H14 | sing | 1.09Å | 1.10Å | |
| C24 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | N15 | N17 | 112.4° | 108.3° |
| N15 | C14 | C13 | 107.6° | 107.6° |
| N15 | C14 | H4 | 126.2° | 126.2° |
| C14 | N15 | H5 | 123.8° | 125.9° |
| N15 | N17 | C18 | 105.5° | 108.6° |
| N17 | N15 | H5 | 123.8° | 125.9° |
| C14 | C13 | C18 | 103.8° | 107.5° |
| C14 | C13 | C11 | 130.8° | 126.3° |
| C13 | C14 | H4 | 126.2° | 126.2° |
| N17 | C18 | C13 | 110.6° | 108.1° |
| N17 | C18 | H6 | 124.7° | 125.9° |
| C18 | C13 | C11 | 125.2° | 126.3° |
| C13 | C18 | H6 | 124.7° | 126.0° |
| C13 | C11 | N12 | 123.2° | 118.9° |
| C13 | C11 | N10 | 110.9° | 118.8° |
| C11 | N12 | C7 | 116.0° | 120.3° |
| N12 | C11 | N10 | 125.8° | 122.3° |
| N12 | C7 | C5 | 115.2° | 122.2° |
| N12 | C7 | C8 | 124.5° | 118.9° |
| C11 | N10 | C9 | 119.4° | 120.8° |
| O6 | C5 | C7 | 125.3° | 119.1° |
| O6 | C5 | N3 | 118.6° | 119.1° |
| C7 | C5 | N3 | 116.0° | 121.8° |
| C5 | C7 | C8 | 120.2° | 119.0° |
| C5 | N3 | C2 | 122.6° | 124.0° |
| C7 | C8 | C9 | 112.0° | 119.4° |
| C7 | C8 | C1 | 118.6° | 117.8° |
| N10 | C9 | C8 | 122.2° | 118.3° |
| N10 | C9 | N19 | 104.0° | 120.8° |
| C8 | C9 | N19 | 133.5° | 120.8° |
| C9 | C8 | C1 | 129.4° | 122.8° |
| C9 | N19 | C20 | 139.8° | 120.0° |
| C9 | N19 | H7 | 101.5° | 120.0° |
| N3 | C2 | C1 | 123.2° | 120.3° |
| N3 | C2 | H3 | 118.4° | 119.9° |
| C8 | C1 | C2 | 119.4° | 117.1° |
| C8 | C1 | H1 | 106.9° | 107.9° |
| C8 | C1 | H2 | 107.0° | 107.9° |
| N19 | C20 | C21 | 107.2° | 110.0° |
| N19 | C20 | C24 | 110.6° | 110.0° |
| C20 | N19 | H7 | 101.4° | 120.0° |
| N19 | C20 | H8 | 114.1° | 110.0° |
| C2 | C1 | H1 | 106.9° | 107.9° |
| C2 | C1 | H2 | 106.9° | 107.9° |
| C1 | C2 | H3 | 118.4° | 119.8° |
| C20 | C21 | C22 | 105.9° | 104.2° |
| C21 | C20 | C24 | 99.7° | 106.6° |
| C21 | C20 | H8 | 112.4° | 110.1° |
| C20 | C21 | H9 | 110.4° | 110.5° |
| C20 | C21 | H10 | 110.4° | 110.5° |
| C21 | C22 | C23 | 106.8° | 102.8° |
| C22 | C21 | H9 | 110.4° | 110.5° |
| C22 | C21 | H10 | 110.3° | 110.5° |
| C21 | C22 | H11 | 110.1° | 110.8° |
| C21 | C22 | H12 | 110.1° | 110.8° |
| C20 | C24 | C23 | 105.2° | 106.6° |
| C20 | C24 | C25 | 115.7° | 110.0° |
| C24 | C20 | H8 | 111.8° | 110.0° |
| C20 | C24 | H15 | 106.8° | 110.0° |
| C22 | C23 | C24 | 96.4° | 104.2° |
| C23 | C22 | H11 | 110.2° | 110.8° |
| C23 | C22 | H12 | 110.1° | 110.7° |
| C22 | C23 | H13 | 112.6° | 110.5° |
| C22 | C23 | H14 | 112.6° | 110.5° |
| C23 | C24 | C25 | 112.9° | 110.0° |
| C24 | C23 | H13 | 112.6° | 110.5° |
| C24 | C23 | H14 | 112.6° | 110.5° |
| C23 | C24 | H15 | 107.7° | 110.0° |
| C24 | C25 | N26 | 176.9° | 179.9° |
| C25 | C24 | H15 | 108.2° | 110.1° |
| H1 | C1 | H2 | 109.5° | 107.7° |
| H9 | C21 | H10 | 109.5° | 110.6° |
| H11 | C22 | H12 | 109.5° | 110.8° |
| H13 | C23 | H14 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | N15 | N17 | H5 | 180.0° | 180.0° |
| N15 | C14 | C13 | H4 | 180.0° | 180.0° |
| C14 | N15 | N17 | C18 | 0.6° | 0.0° |
| N15 | C14 | C13 | C18 | 1.3° | 0.0° |
| N15 | C14 | C13 | C11 | 173.9° | 179.7° |
| N17 | N15 | C14 | C13 | 1.2° | 0.0° |
| N15 | N17 | C18 | C13 | 0.3° | 0.0° |
| N17 | N15 | C14 | H4 | 178.8° | 180.0° |
| N15 | N17 | C18 | H6 | 179.7° | 179.8° |
| C14 | C13 | C18 | N17 | 1.0° | 0.0° |
| C14 | C13 | C18 | C11 | 175.5° | 179.7° |
| C14 | C13 | C11 | N12 | 5.0° | 0.3° |
| C14 | C13 | C11 | N10 | 178.8° | 179.8° |
| C13 | C14 | N15 | H5 | 178.8° | 180.0° |
| C14 | C13 | C18 | H6 | 179.0° | 179.8° |
| N17 | C18 | C13 | H6 | 180.0° | 179.7° |
| N17 | C18 | C13 | C11 | 174.6° | 179.7° |
| C18 | N17 | N15 | H5 | 179.4° | 180.0° |
| C18 | C13 | C11 | N12 | 169.3° | 180.0° |
| C18 | C13 | C11 | N10 | 6.9° | 0.1° |
| C18 | C13 | C14 | H4 | 178.7° | 180.0° |
| C13 | C11 | N12 | N10 | 175.6° | 179.9° |
| C13 | C11 | N12 | C7 | 174.7° | 180.0° |
| C13 | C11 | N10 | C9 | 173.6° | 180.0° |
| C11 | C13 | C14 | H4 | 6.1° | 0.2° |
| C11 | C13 | C18 | H6 | 5.4° | 0.0° |
| C11 | N12 | C7 | C5 | 178.4° | 179.9° |
| C11 | N12 | C7 | C8 | 1.2° | 0.1° |
| N12 | C11 | N10 | C9 | 2.5° | 0.1° |
| C7 | N12 | C11 | N10 | 0.9° | 0.1° |
| N12 | C7 | C5 | O6 | 0.3° | 0.0° |
| N12 | C7 | C5 | C8 | 177.4° | 180.0° |
| N12 | C7 | C5 | N3 | 177.1° | 180.0° |
| N12 | C7 | C8 | C9 | 1.5° | 0.1° |
| N12 | C7 | C8 | C1 | 176.6° | 180.0° |
| C11 | N10 | C9 | C8 | 2.0° | 0.1° |
| C11 | N10 | C9 | N19 | 172.5° | 180.0° |
| O6 | C5 | C7 | N3 | 177.5° | 180.0° |
| O6 | C5 | C7 | C8 | 177.7° | 180.0° |
| O6 | C5 | N3 | C2 | 177.6° | 180.0° |
| C5 | C7 | C8 | C9 | 178.6° | 179.9° |
| C7 | C5 | N3 | C2 | 0.0° | 0.0° |
| C5 | C7 | C8 | C1 | 0.5° | 0.0° |
| N3 | C5 | C7 | C8 | 0.2° | 0.0° |
| C5 | N3 | C2 | C1 | 0.1° | 0.0° |
| C5 | N3 | C2 | H3 | 179.9° | 180.0° |
| C7 | C8 | C9 | N10 | 0.2° | 0.1° |
| C7 | C8 | C9 | C1 | 177.9° | 179.9° |
| C7 | C8 | C9 | N19 | 172.5° | 180.0° |
| C7 | C8 | C1 | C2 | 0.5° | 0.0° |
| C7 | C8 | C1 | H1 | 121.9° | 121.9° |
| C7 | C8 | C1 | H2 | 121.0° | 121.9° |
| N10 | C9 | C8 | N19 | 172.7° | 180.0° |
| N10 | C9 | C8 | C1 | 178.0° | 180.0° |
| N10 | C9 | N19 | C20 | 165.2° | 0.0° |
| N10 | C9 | N19 | H7 | 71.3° | 180.0° |
| C8 | C9 | N19 | C20 | 8.5° | 180.0° |
| C9 | C8 | C1 | C2 | 178.2° | 179.9° |
| C9 | C8 | C1 | H1 | 60.4° | 58.0° |
| C9 | C8 | C1 | H2 | 56.8° | 58.1° |
| C8 | C9 | N19 | H7 | 115.1° | 0.0° |
| N19 | C9 | C8 | C1 | 5.3° | 0.0° |
| C9 | N19 | C20 | H7 | 123.6° | 180.0° |
| C9 | N19 | C20 | C21 | 148.2° | 87.8° |
| C9 | N19 | C20 | C24 | 104.1° | 155.0° |
| C9 | N19 | C20 | H8 | 23.0° | 33.6° |
| N3 | C2 | C1 | C8 | 0.2° | 0.0° |
| N3 | C2 | C1 | H3 | 180.0° | 179.9° |
| N3 | C2 | C1 | H1 | 121.6° | 121.9° |
| N3 | C2 | C1 | H2 | 121.2° | 121.9° |
| C8 | C1 | C2 | H1 | 121.4° | 121.9° |
| C8 | C1 | C2 | H2 | 121.4° | 121.9° |
| C8 | C1 | H1 | H2 | 115.5° | 116.3° |
| C8 | C1 | C2 | H3 | 179.8° | 179.9° |
| N19 | C20 | C21 | C24 | 115.2° | 119.3° |
| N19 | C20 | C21 | H8 | 126.2° | 121.4° |
| N19 | C20 | C21 | C22 | 102.0° | 95.7° |
| N19 | C20 | C24 | H8 | 128.3° | 121.4° |
| N19 | C20 | C24 | C23 | 71.6° | 119.3° |
| N19 | C20 | C24 | C25 | 53.6° | 0.0° |
| N19 | C20 | C21 | H9 | 138.5° | 145.7° |
| N19 | C20 | C21 | H10 | 17.4° | 23.0° |
| N19 | C20 | C24 | H15 | 174.1° | 121.4° |
| C2 | C1 | H1 | H2 | 115.5° | 116.3° |
| C20 | C21 | C22 | H9 | 119.5° | 118.7° |
| C20 | C21 | C22 | H10 | 119.4° | 118.6° |
| C21 | C20 | C24 | H8 | 119.0° | 119.3° |
| C20 | C21 | C22 | C23 | 17.6° | 37.9° |
| C21 | C20 | C24 | C23 | 41.0° | 0.0° |
| C21 | C20 | C24 | C25 | 166.3° | 119.3° |
| C21 | C20 | N19 | H7 | 24.6° | 92.2° |
| C20 | C21 | H9 | H10 | 121.7° | 122.7° |
| C20 | C21 | C22 | H11 | 102.1° | 156.3° |
| C20 | C21 | C22 | H12 | 137.1° | 80.4° |
| C21 | C20 | C24 | H15 | 73.3° | 119.3° |
| C22 | C21 | C20 | C24 | 13.2° | 23.6° |
| C21 | C22 | C23 | H11 | 119.6° | 118.4° |
| C21 | C22 | C23 | H12 | 119.6° | 118.3° |
| C21 | C22 | C23 | C24 | 41.5° | 37.9° |
| C22 | C21 | C20 | H8 | 131.8° | 142.9° |
| C22 | C21 | H9 | H10 | 121.6° | 122.6° |
| C21 | C22 | H11 | H12 | 121.2° | 123.3° |
| C21 | C22 | C23 | H13 | 159.3° | 80.8° |
| C21 | C22 | C23 | H14 | 76.3° | 156.7° |
| C20 | C24 | C23 | C22 | 50.8° | 23.6° |
| C20 | C24 | C23 | C25 | 127.0° | 119.2° |
| C20 | C24 | C23 | H15 | 113.7° | 119.3° |
| C20 | C24 | C25 | H15 | 119.7° | 121.4° |
| C20 | C24 | C25 | N26 | 104.6° | 146.8° |
| C24 | C20 | N19 | H7 | 132.4° | 25.0° |
| C24 | C20 | C21 | H9 | 106.3° | 95.0° |
| C24 | C20 | C21 | H10 | 132.6° | 142.2° |
| C20 | C24 | C23 | H13 | 168.5° | 95.1° |
| C20 | C24 | C23 | H14 | 67.0° | 142.3° |
| C22 | C23 | C24 | H13 | 117.8° | 118.7° |
| C22 | C23 | C24 | H14 | 117.8° | 118.7° |
| C22 | C23 | C24 | C25 | 177.8° | 95.7° |
| C23 | C22 | C21 | H9 | 137.0° | 80.8° |
| C23 | C22 | C21 | H10 | 101.9° | 156.6° |
| C23 | C22 | H11 | H12 | 121.2° | 123.3° |
| C22 | C23 | H13 | H14 | 126.1° | 122.6° |
| C22 | C23 | C24 | H15 | 62.9° | 142.9° |
| C23 | C24 | C25 | H15 | 119.1° | 121.4° |
| C23 | C24 | C25 | N26 | 134.2° | 96.1° |
| C23 | C24 | C20 | H8 | 160.1° | 119.4° |
| C24 | C23 | C22 | H11 | 78.1° | 156.3° |
| C24 | C23 | C22 | H12 | 161.0° | 80.4° |
| C24 | C23 | H13 | H14 | 126.2° | 122.6° |
| C25 | C24 | C20 | H8 | 74.7° | 121.4° |
| C25 | C24 | C23 | H13 | 64.5° | 145.7° |
| C25 | C24 | C23 | H14 | 60.0° | 23.1° |
| N26 | C25 | C24 | H15 | 15.1° | 25.3° |
| H1 | C1 | C2 | H3 | 58.4° | 58.0° |
| H2 | C1 | C2 | H3 | 58.8° | 58.1° |
| H4 | C14 | N15 | H5 | 1.2° | 0.0° |
| H7 | N19 | C20 | H8 | 100.6° | 146.4° |
| H8 | C20 | C21 | H9 | 12.3° | 24.3° |
| H8 | C20 | C21 | H10 | 108.8° | 98.4° |
| H8 | C20 | C24 | H15 | 45.8° | 0.1° |
| H9 | C21 | C22 | H11 | 17.4° | 37.6° |
| H9 | C21 | C22 | H12 | 103.4° | 160.9° |
| H10 | C21 | C22 | H11 | 138.5° | 85.1° |
| H10 | C21 | C22 | H12 | 17.7° | 38.3° |
| H11 | C22 | C23 | H13 | 39.7° | 37.6° |
| H11 | C22 | C23 | H14 | 164.1° | 85.0° |
| H12 | C22 | C23 | H13 | 81.2° | 160.9° |
| H12 | C22 | C23 | H14 | 43.2° | 38.4° |
| H13 | C23 | C24 | H15 | 54.9° | 24.2° |
| H14 | C23 | C24 | H15 | 179.3° | 98.4° |
