DQJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C08 | C06 | sing | 1.53Å | 1.55Å | |
| N09 | N10 | sing | 1.28Å | 1.35Å | Aromatic |
| N09 | C05 | sing | 1.35Å | 1.32Å | Aromatic |
| C07 | C06 | sing | 1.53Å | 1.54Å | |
| C06 | C05 | sing | 1.51Å | 1.51Å | |
| N10 | C03 | doub | 1.32Å | 1.35Å | Aromatic |
| C05 | C04 | doub | 1.35Å | 1.41Å | Aromatic |
| C03 | C04 | sing | 1.41Å | 1.42Å | Aromatic |
| C03 | C02 | sing | 1.48Å | 1.51Å | |
| O01 | C02 | doub | 1.21Å | 1.19Å | |
| C02 | N11 | sing | 1.35Å | 1.35Å | |
| N11 | C21 | sing | 1.47Å | 1.47Å | |
| N11 | C12 | sing | 1.47Å | 1.48Å | |
| C21 | C14 | sing | 1.54Å | 1.52Å | |
| C12 | C13 | sing | 1.55Å | 1.56Å | |
| C14 | C13 | sing | 1.55Å | 1.57Å | |
| C14 | N15 | sing | 1.47Å | 1.46Å | |
| N15 | C16 | sing | 1.35Å | 1.34Å | |
| C16 | C17 | sing | 1.51Å | 1.51Å | |
| C16 | O20 | doub | 1.21Å | 1.23Å | |
| C17 | C19 | sing | 1.53Å | 1.53Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| C04 | H1 | sing | 1.08Å | 1.08Å | |
| C06 | H2 | sing | 1.09Å | 1.10Å | |
| C07 | H3 | sing | 1.09Å | 1.10Å | |
| C07 | H4 | sing | 1.09Å | 1.10Å | |
| C07 | H5 | sing | 1.09Å | 1.10Å | |
| C08 | H6 | sing | 1.09Å | 1.10Å | |
| C08 | H7 | sing | 1.09Å | 1.10Å | |
| C08 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C21 | H19 | sing | 1.09Å | 1.10Å | |
| C21 | H20 | sing | 1.09Å | 1.10Å | |
| N09 | H21 | sing | 0.97Å | 1.00Å | |
| N15 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C08 | C06 | C07 | 110.9° | 109.4° |
| C08 | C06 | C05 | 110.9° | 109.5° |
| C08 | C06 | H2 | 107.8° | 109.5° |
| C06 | C08 | H6 | 109.5° | 109.5° |
| C06 | C08 | H7 | 109.5° | 109.5° |
| C06 | C08 | H8 | 109.5° | 109.5° |
| N10 | N09 | C05 | 109.2° | 110.2° |
| N09 | N10 | C03 | 110.3° | 110.1° |
| N10 | N09 | H21 | 125.4° | 124.9° |
| N09 | C05 | C06 | 119.9° | 126.4° |
| N09 | C05 | C04 | 108.4° | 107.2° |
| C05 | N09 | H21 | 125.4° | 124.8° |
| C07 | C06 | C05 | 110.9° | 109.4° |
| C07 | C06 | H2 | 107.9° | 109.5° |
| C06 | C07 | H3 | 109.5° | 109.5° |
| C06 | C07 | H4 | 109.5° | 109.4° |
| C06 | C07 | H5 | 109.5° | 109.5° |
| C06 | C05 | C04 | 131.6° | 126.4° |
| C05 | C06 | H2 | 108.3° | 109.5° |
| N10 | C03 | C04 | 106.3° | 107.0° |
| N10 | C03 | C02 | 120.7° | 126.5° |
| C05 | C04 | C03 | 105.8° | 105.5° |
| C05 | C04 | H1 | 127.1° | 127.2° |
| C04 | C03 | C02 | 133.0° | 126.5° |
| C03 | C04 | H1 | 127.1° | 127.2° |
| C03 | C02 | O01 | 118.0° | 120.0° |
| C03 | C02 | N11 | 120.6° | 120.0° |
| O01 | C02 | N11 | 121.3° | 120.0° |
| C02 | N11 | C21 | 130.5° | 125.6° |
| C02 | N11 | C12 | 120.2° | 125.6° |
| C21 | N11 | C12 | 109.3° | 108.7° |
| N11 | C21 | C14 | 108.1° | 107.3° |
| N11 | C21 | H19 | 109.8° | 109.9° |
| N11 | C21 | H20 | 109.8° | 110.0° |
| N11 | C12 | C13 | 104.0° | 104.8° |
| N11 | C12 | H9 | 110.8° | 110.4° |
| N11 | C12 | H10 | 110.9° | 110.5° |
| C21 | C14 | C13 | 100.4° | 103.0° |
| C21 | C14 | N15 | 110.9° | 110.8° |
| C21 | C14 | H13 | 111.4° | 110.9° |
| C14 | C21 | H19 | 109.8° | 109.9° |
| C14 | C21 | H20 | 109.8° | 109.9° |
| C12 | C13 | C14 | 103.1° | 101.6° |
| C13 | C12 | H9 | 110.8° | 110.4° |
| C13 | C12 | H10 | 110.8° | 110.3° |
| C12 | C13 | H11 | 111.0° | 111.0° |
| C12 | C13 | H12 | 111.1° | 111.0° |
| C13 | C14 | N15 | 110.4° | 110.7° |
| C14 | C13 | H11 | 111.0° | 111.0° |
| C14 | C13 | H12 | 111.0° | 111.0° |
| C13 | C14 | H13 | 110.8° | 110.7° |
| C14 | N15 | C16 | 120.9° | 120.0° |
| N15 | C14 | H13 | 112.3° | 110.6° |
| C14 | N15 | H22 | 119.6° | 120.0° |
| N15 | C16 | C17 | 116.3° | 120.0° |
| N15 | C16 | O20 | 121.6° | 120.0° |
| C16 | N15 | H22 | 119.6° | 120.0° |
| C17 | C16 | O20 | 122.1° | 120.0° |
| C16 | C17 | C19 | 115.8° | 117.5° |
| C16 | C17 | C18 | 117.3° | 117.5° |
| C16 | C17 | H14 | 117.4° | 115.5° |
| C19 | C17 | C18 | 60.0° | 60.0° |
| C17 | C19 | C18 | 60.0° | 60.0° |
| C19 | C17 | H14 | 117.0° | 117.5° |
| C17 | C19 | H17 | 120.0° | 117.5° |
| C17 | C19 | H18 | 120.0° | 117.5° |
| C17 | C18 | C19 | 60.0° | 60.0° |
| C18 | C17 | H14 | 116.9° | 117.5° |
| C17 | C18 | H15 | 120.0° | 117.5° |
| C17 | C18 | H16 | 120.0° | 117.5° |
| C19 | C18 | H15 | 120.0° | 117.5° |
| C19 | C18 | H16 | 120.0° | 117.6° |
| C18 | C19 | H17 | 120.0° | 117.5° |
| C18 | C19 | H18 | 120.0° | 117.5° |
| H3 | C07 | H4 | 109.4° | 109.5° |
| H3 | C07 | H5 | 109.5° | 109.5° |
| H4 | C07 | H5 | 109.5° | 109.5° |
| H6 | C08 | H7 | 109.5° | 109.5° |
| H6 | C08 | H8 | 109.5° | 109.5° |
| H7 | C08 | H8 | 109.5° | 109.4° |
| H9 | C12 | H10 | 109.5° | 110.3° |
| H11 | C13 | H12 | 109.5° | 110.9° |
| H15 | C18 | H16 | 109.5° | 115.6° |
| H17 | C19 | H18 | 109.5° | 115.5° |
| H19 | C21 | H20 | 109.5° | 109.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C08 | C06 | C05 | N09 | 39.0° | 85.0° |
| C08 | C06 | C07 | C05 | 123.7° | 120.0° |
| C08 | C06 | C07 | H2 | 117.9° | 120.0° |
| C08 | C06 | C05 | H2 | 118.1° | 120.0° |
| C08 | C06 | C05 | C04 | 140.8° | 95.0° |
| C08 | C06 | C07 | H3 | 180.0° | 60.0° |
| C08 | C06 | C07 | H4 | 60.0° | 60.0° |
| C08 | C06 | C07 | H5 | 60.0° | 180.0° |
| C06 | C08 | H6 | H7 | 120.0° | 120.0° |
| C06 | C08 | H6 | H8 | 120.0° | 120.0° |
| C06 | C08 | H7 | H8 | 120.0° | 120.0° |
| N10 | N09 | C05 | H21 | 180.0° | 179.7° |
| N10 | N09 | C05 | C06 | 179.9° | 179.8° |
| N10 | N09 | C05 | C04 | 0.1° | 0.2° |
| N09 | N10 | C03 | C04 | 0.0° | 0.4° |
| N09 | N10 | C03 | C02 | 179.9° | 179.9° |
| N09 | C05 | C06 | C07 | 84.7° | 35.0° |
| N09 | C05 | C06 | C04 | 179.9° | 180.0° |
| C05 | N09 | N10 | C03 | 0.0° | 0.4° |
| N09 | C05 | C04 | C03 | 0.1° | 0.0° |
| N09 | C05 | C04 | H1 | 180.0° | 179.9° |
| N09 | C05 | C06 | H2 | 157.1° | 154.9° |
| C07 | C06 | C05 | H2 | 118.2° | 120.0° |
| C07 | C06 | C05 | C04 | 95.4° | 145.1° |
| C06 | C07 | H3 | H4 | 120.0° | 120.0° |
| C06 | C07 | H3 | H5 | 120.0° | 120.0° |
| C06 | C07 | H4 | H5 | 120.0° | 120.0° |
| C07 | C06 | C08 | H6 | 180.0° | 180.0° |
| C07 | C06 | C08 | H7 | 60.0° | 60.0° |
| C07 | C06 | C08 | H8 | 60.0° | 60.0° |
| C06 | C05 | C04 | C03 | 179.9° | 180.0° |
| C06 | C05 | C04 | H1 | 0.1° | 0.1° |
| C05 | C06 | C07 | H3 | 56.3° | 60.0° |
| C05 | C06 | C07 | H4 | 63.7° | 180.0° |
| C05 | C06 | C07 | H5 | 176.3° | 60.0° |
| C05 | C06 | C08 | H6 | 56.3° | 60.0° |
| C05 | C06 | C08 | H7 | 176.3° | 180.0° |
| C05 | C06 | C08 | H8 | 63.7° | 60.0° |
| C06 | C05 | N09 | H21 | 0.1° | 0.1° |
| N10 | C03 | C04 | C05 | 0.0° | 0.2° |
| N10 | C03 | C04 | C02 | 179.9° | 179.7° |
| N10 | C03 | C02 | O01 | 6.3° | 179.4° |
| N10 | C03 | C02 | N11 | 173.6° | 0.4° |
| N10 | C03 | C04 | H1 | 180.0° | 179.7° |
| C03 | N10 | N09 | H21 | 180.0° | 179.9° |
| C05 | C04 | C03 | H1 | 180.0° | 179.9° |
| C05 | C04 | C03 | C02 | 180.0° | 179.9° |
| C04 | C05 | C06 | H2 | 22.7° | 25.1° |
| C04 | C05 | N09 | H21 | 179.9° | 179.9° |
| C04 | C03 | C02 | O01 | 173.6° | 0.2° |
| C04 | C03 | C02 | N11 | 6.5° | 180.0° |
| C03 | C02 | O01 | N11 | 179.9° | 179.8° |
| C03 | C02 | N11 | C21 | 0.1° | 180.0° |
| C03 | C02 | N11 | C12 | 179.8° | 0.1° |
| C02 | C03 | C04 | H1 | 0.1° | 0.0° |
| O01 | C02 | N11 | C21 | 180.0° | 0.3° |
| O01 | C02 | N11 | C12 | 0.1° | 179.7° |
| C02 | N11 | C21 | C12 | 179.9° | 180.0° |
| C02 | N11 | C21 | C14 | 169.4° | 179.0° |
| C02 | N11 | C12 | C13 | 165.6° | 155.9° |
| C02 | N11 | C12 | H9 | 75.3° | 85.2° |
| C02 | N11 | C12 | H10 | 46.4° | 37.0° |
| C02 | N11 | C21 | H19 | 70.8° | 59.6° |
| C02 | N11 | C21 | H20 | 49.6° | 61.5° |
| N11 | C21 | C14 | H19 | 119.8° | 119.4° |
| N11 | C21 | C14 | H20 | 119.8° | 119.6° |
| C21 | N11 | C12 | C13 | 14.4° | 24.1° |
| N11 | C21 | C14 | C13 | 30.5° | 22.2° |
| N11 | C21 | C14 | N15 | 86.2° | 140.6° |
| C21 | N11 | C12 | H9 | 104.7° | 94.7° |
| C21 | N11 | C12 | H10 | 133.5° | 143.0° |
| N11 | C21 | C14 | H13 | 147.9° | 96.3° |
| N11 | C21 | H19 | H20 | 120.6° | 121.1° |
| C12 | N11 | C21 | C14 | 10.7° | 1.1° |
| N11 | C12 | C13 | H9 | 119.1° | 118.8° |
| N11 | C12 | C13 | H10 | 119.2° | 118.9° |
| N11 | C12 | C13 | C14 | 33.0° | 37.0° |
| N11 | C12 | H9 | H10 | 122.6° | 122.4° |
| N11 | C12 | C13 | H11 | 152.0° | 81.1° |
| N11 | C12 | C13 | H12 | 85.9° | 155.1° |
| C12 | N11 | C21 | H19 | 109.1° | 120.5° |
| C12 | N11 | C21 | H20 | 130.5° | 118.5° |
| C21 | C14 | C13 | C12 | 38.2° | 35.5° |
| C21 | C14 | C13 | N15 | 117.1° | 118.4° |
| C21 | C14 | C13 | H13 | 117.7° | 118.6° |
| C21 | C14 | N15 | H13 | 125.4° | 123.3° |
| C21 | C14 | N15 | C16 | 176.3° | 91.4° |
| C21 | C14 | C13 | H11 | 157.2° | 82.6° |
| C21 | C14 | C13 | H12 | 80.8° | 153.6° |
| C14 | C21 | H19 | H20 | 120.6° | 121.1° |
| C21 | C14 | N15 | H22 | 3.7° | 88.5° |
| C12 | C13 | C14 | H11 | 119.0° | 118.1° |
| C12 | C13 | C14 | H12 | 119.0° | 118.0° |
| C12 | C13 | C14 | N15 | 78.9° | 153.9° |
| C13 | C12 | H9 | H10 | 122.5° | 122.2° |
| C12 | C13 | H11 | H12 | 123.0° | 123.9° |
| C12 | C13 | C14 | H13 | 156.0° | 83.1° |
| C13 | C14 | N15 | H13 | 124.3° | 123.1° |
| C13 | C14 | N15 | C16 | 73.3° | 155.1° |
| C14 | C13 | C12 | H9 | 86.1° | 81.8° |
| C14 | C13 | C12 | H10 | 152.2° | 156.0° |
| C14 | C13 | H11 | H12 | 122.9° | 123.9° |
| C13 | C14 | C21 | H19 | 89.2° | 97.2° |
| C13 | C14 | C21 | H20 | 150.3° | 141.8° |
| C13 | C14 | N15 | H22 | 106.7° | 25.1° |
| C14 | N15 | C16 | H22 | 180.0° | 179.9° |
| C14 | N15 | C16 | C17 | 179.8° | 180.0° |
| C14 | N15 | C16 | O20 | 0.0° | 0.1° |
| N15 | C14 | C13 | H11 | 40.1° | 35.8° |
| N15 | C14 | C13 | H12 | 162.1° | 88.0° |
| N15 | C14 | C21 | H19 | 154.0° | 21.2° |
| N15 | C14 | C21 | H20 | 33.6° | 99.8° |
| N15 | C16 | C17 | O20 | 179.8° | 179.9° |
| N15 | C16 | C17 | C19 | 142.1° | 180.0° |
| N15 | C16 | C17 | C18 | 150.0° | 111.4° |
| C16 | N15 | C14 | H13 | 50.9° | 32.0° |
| N15 | C16 | C17 | H14 | 2.7° | 34.3° |
| C16 | C17 | C19 | C18 | 108.0° | 107.5° |
| C16 | C17 | C19 | H14 | 145.0° | 145.0° |
| C16 | C17 | C18 | H14 | 147.4° | 145.0° |
| C16 | C17 | C18 | H15 | 3.9° | 0.0° |
| C16 | C17 | C18 | H16 | 145.0° | 144.9° |
| C16 | C17 | C19 | H17 | 142.5° | 145.0° |
| C16 | C17 | C19 | H18 | 1.5° | 0.0° |
| C17 | C16 | N15 | H22 | 0.2° | 0.1° |
| O20 | C16 | C17 | C19 | 38.1° | 0.0° |
| O20 | C16 | C17 | C18 | 29.8° | 68.7° |
| O20 | C16 | C17 | H14 | 177.1° | 145.7° |
| O20 | C16 | N15 | H22 | 180.0° | 180.0° |
| C19 | C17 | C18 | H14 | 107.1° | 107.5° |
| C17 | C19 | C18 | H17 | 109.5° | 107.5° |
| C17 | C19 | C18 | H18 | 109.5° | 107.5° |
| C19 | C17 | C18 | H15 | 109.4° | 107.5° |
| C19 | C17 | C18 | H16 | 109.5° | 107.6° |
| C17 | C19 | H17 | H18 | 144.7° | 145.7° |
| C17 | C18 | H15 | H16 | 144.8° | 145.6° |
| C19 | C18 | H15 | H16 | 144.7° | 145.8° |
| C18 | C19 | H17 | H18 | 144.8° | 145.7° |
| H2 | C06 | C07 | H3 | 62.2° | 180.0° |
| H2 | C06 | C07 | H4 | 177.8° | 60.0° |
| H2 | C06 | C07 | H5 | 57.9° | 60.0° |
| H2 | C06 | C08 | H6 | 62.1° | 60.0° |
| H2 | C06 | C08 | H7 | 57.9° | 60.0° |
| H2 | C06 | C08 | H8 | 177.9° | 180.0° |
| H3 | C07 | H4 | H5 | 120.0° | 120.0° |
| H6 | C08 | H7 | H8 | 120.0° | 120.0° |
| H9 | C12 | C13 | H11 | 32.9° | 160.1° |
| H9 | C12 | C13 | H12 | 155.0° | 36.3° |
| H10 | C12 | C13 | H11 | 88.9° | 37.9° |
| H10 | C12 | C13 | H12 | 33.2° | 86.0° |
| H11 | C13 | C14 | H13 | 85.0° | 158.8° |
| H12 | C13 | C14 | H13 | 37.0° | 35.0° |
| H13 | C14 | C21 | H19 | 28.1° | 144.4° |
| H13 | C14 | C21 | H20 | 92.4° | 23.3° |
| H13 | C14 | N15 | H22 | 129.1° | 148.2° |
| H14 | C17 | C18 | H15 | 143.5° | 145.0° |
| H14 | C17 | C18 | H16 | 2.4° | 0.1° |
| H14 | C17 | C19 | H17 | 2.4° | 0.0° |
| H14 | C17 | C19 | H18 | 143.5° | 145.0° |
| H15 | C18 | C19 | H17 | 141.1° | 145.1° |
| H15 | C18 | C19 | H18 | 0.0° | 0.1° |
| H16 | C18 | C19 | H17 | 0.0° | 0.1° |
| H16 | C18 | C19 | H18 | 141.1° | 145.0° |
