DQS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C18 | sing | 1.53Å | 1.56Å | |
| N09 | C08 | trip | 1.14Å | 1.16Å | |
| C20 | C18 | sing | 1.53Å | 1.54Å | |
| C18 | C21 | sing | 1.53Å | 1.55Å | |
| C18 | N17 | sing | 1.47Å | 1.54Å | |
| C08 | C07 | sing | 1.43Å | 1.53Å | |
| N17 | C16 | sing | 1.34Å | 1.41Å | Aromatic |
| N17 | N22 | sing | 1.40Å | 1.39Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.42Å | Aromatic |
| C07 | C06 | doub | 1.39Å | 1.48Å | Aromatic |
| C07 | C10 | sing | 1.41Å | 1.48Å | Aromatic |
| N22 | C23 | doub | 1.31Å | 1.35Å | Aromatic |
| N05 | C06 | sing | 1.37Å | 1.46Å | |
| N05 | C04 | sing | 1.37Å | 1.49Å | |
| C15 | C23 | sing | 1.41Å | 1.44Å | Aromatic |
| C15 | C04 | sing | 1.48Å | 1.58Å | |
| C06 | N12 | sing | 1.36Å | 1.42Å | Aromatic |
| C10 | N11 | doub | 1.30Å | 1.32Å | Aromatic |
| C04 | C03 | doub | 1.38Å | 1.39Å | |
| N12 | N11 | sing | 1.40Å | 1.42Å | Aromatic |
| N12 | C13 | sing | 1.35Å | 1.58Å | |
| C03 | C13 | sing | 1.40Å | 1.56Å | |
| C03 | C02 | sing | 1.51Å | 1.63Å | |
| C13 | O14 | doub | 1.22Å | 1.18Å | |
| C02 | C01 | sing | 1.53Å | 1.56Å | |
| C02 | C24 | sing | 1.53Å | 1.55Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C20 | H2 | sing | 1.09Å | 1.10Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C24 | H8 | sing | 1.09Å | 1.10Å | |
| C24 | H9 | sing | 1.09Å | 1.10Å | |
| C24 | H10 | sing | 1.09Å | 1.10Å | |
| C01 | H11 | sing | 1.09Å | 1.10Å | |
| C01 | H12 | sing | 1.09Å | 1.10Å | |
| C01 | H13 | sing | 1.09Å | 1.10Å | |
| C02 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C23 | H20 | sing | 1.08Å | 1.08Å | |
| N05 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C18 | C20 | 109.9° | 109.5° |
| C19 | C18 | C21 | 109.1° | 109.5° |
| C19 | C18 | N17 | 110.5° | 109.5° |
| C18 | C19 | H17 | 109.5° | 109.5° |
| C18 | C19 | H18 | 109.5° | 109.5° |
| C18 | C19 | H19 | 109.5° | 109.4° |
| N09 | C08 | C07 | 179.7° | 180.0° |
| C20 | C18 | C21 | 110.0° | 109.5° |
| C20 | C18 | N17 | 108.0° | 109.4° |
| C18 | C20 | H2 | 109.5° | 109.5° |
| C18 | C20 | H3 | 109.5° | 109.5° |
| C18 | C20 | H4 | 109.4° | 109.4° |
| C21 | C18 | N17 | 109.3° | 109.5° |
| C18 | C21 | H5 | 109.5° | 109.5° |
| C18 | C21 | H6 | 109.5° | 109.5° |
| C18 | C21 | H7 | 109.5° | 109.5° |
| C18 | N17 | C16 | 123.9° | 125.8° |
| C18 | N17 | N22 | 128.6° | 125.8° |
| C08 | C07 | C06 | 127.3° | 126.5° |
| C08 | C07 | C10 | 132.0° | 126.5° |
| C16 | N17 | N22 | 107.6° | 108.5° |
| N17 | C16 | C15 | 110.3° | 107.4° |
| N17 | C16 | H16 | 124.9° | 126.3° |
| N17 | N22 | C23 | 107.6° | 108.8° |
| C16 | C15 | C23 | 102.1° | 107.2° |
| C16 | C15 | C04 | 127.4° | 126.4° |
| C15 | C16 | H16 | 124.9° | 126.2° |
| C06 | C07 | C10 | 100.7° | 107.0° |
| C07 | C06 | N05 | 132.8° | 132.1° |
| C07 | C06 | N12 | 107.7° | 107.1° |
| C07 | C10 | N11 | 115.3° | 108.5° |
| C07 | C10 | H1 | 122.4° | 125.7° |
| N22 | C23 | C15 | 112.4° | 108.1° |
| N22 | C23 | H20 | 123.8° | 125.9° |
| C06 | N05 | C04 | 124.0° | 120.1° |
| N05 | C06 | N12 | 119.4° | 120.7° |
| C06 | N05 | H15 | 118.0° | 119.9° |
| N05 | C04 | C15 | 116.7° | 120.4° |
| N05 | C04 | C03 | 117.2° | 119.3° |
| C04 | N05 | H15 | 118.0° | 120.0° |
| C23 | C15 | C04 | 130.4° | 126.4° |
| C15 | C23 | H20 | 123.8° | 126.0° |
| C15 | C04 | C03 | 126.2° | 120.3° |
| C06 | N12 | N11 | 110.3° | 108.1° |
| C06 | N12 | C13 | 121.3° | 120.3° |
| C10 | N11 | N12 | 106.0° | 109.3° |
| N11 | C10 | H1 | 122.3° | 125.8° |
| C04 | C03 | C13 | 124.5° | 119.5° |
| C04 | C03 | C02 | 123.9° | 120.3° |
| N11 | N12 | C13 | 128.3° | 131.6° |
| N12 | C13 | C03 | 113.5° | 120.1° |
| N12 | C13 | O14 | 119.1° | 120.0° |
| C13 | C03 | C02 | 111.6° | 120.2° |
| C03 | C13 | O14 | 127.4° | 120.0° |
| C03 | C02 | C01 | 114.3° | 109.4° |
| C03 | C02 | C24 | 117.0° | 109.5° |
| C03 | C02 | H14 | 104.0° | 109.4° |
| C01 | C02 | C24 | 110.8° | 109.5° |
| C02 | C01 | H11 | 109.5° | 109.5° |
| C02 | C01 | H12 | 109.5° | 109.4° |
| C02 | C01 | H13 | 109.5° | 109.5° |
| C01 | C02 | H14 | 104.6° | 109.4° |
| C02 | C24 | H8 | 109.5° | 109.5° |
| C02 | C24 | H9 | 109.5° | 109.5° |
| C02 | C24 | H10 | 109.4° | 109.5° |
| C24 | C02 | H14 | 104.6° | 109.5° |
| H2 | C20 | H3 | 109.4° | 109.5° |
| H2 | C20 | H4 | 109.5° | 109.5° |
| H3 | C20 | H4 | 109.5° | 109.4° |
| H5 | C21 | H6 | 109.5° | 109.5° |
| H5 | C21 | H7 | 109.4° | 109.4° |
| H6 | C21 | H7 | 109.5° | 109.5° |
| H8 | C24 | H9 | 109.5° | 109.5° |
| H8 | C24 | H10 | 109.5° | 109.4° |
| H9 | C24 | H10 | 109.5° | 109.5° |
| H11 | C01 | H12 | 109.4° | 109.5° |
| H11 | C01 | H13 | 109.5° | 109.5° |
| H12 | C01 | H13 | 109.5° | 109.5° |
| H17 | C19 | H18 | 109.5° | 109.5° |
| H17 | C19 | H19 | 109.4° | 109.4° |
| H18 | C19 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C18 | C20 | C21 | 120.2° | 120.0° |
| C19 | C18 | C20 | N17 | 120.6° | 120.0° |
| C19 | C18 | C21 | N17 | 120.9° | 120.0° |
| C19 | C18 | N17 | C16 | 49.7° | 165.0° |
| C19 | C18 | N17 | N22 | 130.1° | 14.7° |
| C19 | C18 | C20 | H2 | 180.0° | 180.0° |
| C19 | C18 | C20 | H3 | 60.0° | 59.9° |
| C19 | C18 | C20 | H4 | 60.0° | 60.0° |
| C19 | C18 | C21 | H5 | 180.0° | 60.0° |
| C19 | C18 | C21 | H6 | 60.0° | 60.0° |
| C19 | C18 | C21 | H7 | 60.0° | 180.0° |
| C18 | C19 | H17 | H18 | 120.0° | 120.1° |
| C18 | C19 | H17 | H19 | 120.0° | 120.0° |
| C18 | C19 | H18 | H19 | 120.0° | 120.0° |
| N09 | C08 | C07 | C06 | 13.8° | 139.0° |
| N09 | C08 | C07 | C10 | 166.3° | 40.9° |
| C20 | C18 | C21 | N17 | 118.4° | 120.0° |
| C20 | C18 | N17 | C16 | 170.0° | 75.0° |
| C20 | C18 | N17 | N22 | 9.9° | 105.3° |
| C18 | C20 | H2 | H3 | 120.0° | 120.0° |
| C18 | C20 | H2 | H4 | 120.0° | 120.0° |
| C18 | C20 | H3 | H4 | 120.0° | 119.9° |
| C20 | C18 | C21 | H5 | 59.3° | 60.0° |
| C20 | C18 | C21 | H6 | 179.3° | 179.9° |
| C20 | C18 | C21 | H7 | 60.7° | 60.0° |
| C20 | C18 | C19 | H17 | 180.0° | 59.9° |
| C20 | C18 | C19 | H18 | 60.0° | 180.0° |
| C20 | C18 | C19 | H19 | 60.0° | 60.0° |
| C21 | C18 | N17 | C16 | 70.4° | 45.0° |
| C21 | C18 | N17 | N22 | 109.8° | 134.7° |
| C21 | C18 | C20 | H2 | 59.8° | 60.0° |
| C21 | C18 | C20 | H3 | 60.2° | 180.0° |
| C21 | C18 | C20 | H4 | 179.8° | 60.0° |
| C18 | C21 | H5 | H6 | 120.0° | 120.0° |
| C18 | C21 | H5 | H7 | 120.0° | 120.0° |
| C18 | C21 | H6 | H7 | 120.0° | 120.0° |
| C21 | C18 | C19 | H17 | 59.2° | 180.0° |
| C21 | C18 | C19 | H18 | 179.3° | 60.0° |
| C21 | C18 | C19 | H19 | 60.8° | 60.0° |
| C18 | N17 | C16 | N22 | 179.9° | 179.8° |
| C18 | N17 | C16 | C15 | 180.0° | 180.0° |
| C18 | N17 | N22 | C23 | 179.8° | 179.9° |
| N17 | C18 | C20 | H2 | 59.4° | 60.0° |
| N17 | C18 | C20 | H3 | 179.4° | 60.0° |
| N17 | C18 | C20 | H4 | 60.6° | 180.0° |
| N17 | C18 | C21 | H5 | 59.1° | 180.0° |
| N17 | C18 | C21 | H6 | 60.9° | 60.0° |
| N17 | C18 | C21 | H7 | 179.1° | 60.0° |
| C18 | N17 | C16 | H16 | 0.0° | 0.1° |
| N17 | C18 | C19 | H17 | 61.0° | 60.0° |
| N17 | C18 | C19 | H18 | 59.1° | 60.0° |
| N17 | C18 | C19 | H19 | 179.1° | 180.0° |
| C08 | C07 | C06 | C10 | 179.9° | 180.0° |
| C08 | C07 | C06 | N05 | 0.0° | 0.9° |
| C08 | C07 | C06 | N12 | 179.9° | 179.7° |
| C08 | C07 | C10 | N11 | 180.0° | 180.0° |
| C08 | C07 | C10 | H1 | 0.0° | 0.2° |
| N17 | C16 | C15 | H16 | 180.0° | 179.9° |
| C16 | N17 | N22 | C23 | 0.1° | 0.4° |
| N17 | C16 | C15 | C23 | 0.2° | 0.0° |
| N17 | C16 | C15 | C04 | 179.7° | 179.7° |
| N22 | N17 | C16 | C15 | 0.1° | 0.2° |
| N17 | N22 | C23 | C15 | 0.2° | 0.4° |
| N22 | N17 | C16 | H16 | 179.9° | 179.7° |
| N17 | N22 | C23 | H20 | 179.7° | 179.6° |
| C16 | C15 | C23 | N22 | 0.3° | 0.3° |
| C16 | C15 | C04 | N05 | 46.6° | 49.0° |
| C16 | C15 | C23 | C04 | 179.4° | 179.7° |
| C16 | C15 | C04 | C03 | 133.4° | 131.1° |
| C16 | C15 | C23 | H20 | 179.7° | 179.7° |
| C07 | C06 | N05 | N12 | 179.9° | 178.7° |
| C07 | C06 | N05 | C04 | 180.0° | 179.6° |
| C06 | C07 | C10 | N11 | 0.1° | 0.1° |
| C07 | C06 | N12 | N11 | 0.0° | 0.4° |
| C07 | C06 | N12 | C13 | 179.9° | 179.9° |
| C06 | C07 | C10 | H1 | 179.9° | 179.8° |
| C07 | C06 | N05 | H15 | 0.0° | 1.3° |
| C10 | C07 | C06 | N05 | 179.9° | 179.1° |
| C10 | C07 | C06 | N12 | 0.0° | 0.3° |
| C07 | C10 | N11 | H1 | 180.0° | 179.8° |
| C07 | C10 | N11 | N12 | 0.1° | 0.2° |
| N22 | C23 | C15 | H20 | 180.0° | 180.0° |
| N22 | C23 | C15 | C04 | 179.7° | 180.0° |
| C06 | N05 | C04 | H15 | 180.0° | 179.1° |
| C06 | N05 | C04 | C15 | 179.9° | 179.5° |
| C06 | N05 | C04 | C03 | 0.1° | 0.5° |
| N05 | C06 | N12 | N11 | 180.0° | 179.4° |
| N05 | C06 | N12 | C13 | 0.0° | 0.9° |
| N05 | C04 | C15 | C23 | 132.7° | 130.7° |
| N05 | C04 | C15 | C03 | 180.0° | 180.0° |
| C04 | N05 | C06 | N12 | 0.1° | 0.9° |
| N05 | C04 | C03 | C13 | 0.1° | 0.0° |
| N05 | C04 | C03 | C02 | 179.9° | 180.0° |
| C23 | C15 | C04 | C03 | 47.3° | 49.3° |
| C23 | C15 | C16 | H16 | 179.8° | 179.9° |
| C15 | C04 | C03 | C13 | 180.0° | 180.0° |
| C15 | C04 | C03 | C02 | 0.1° | 0.0° |
| C04 | C15 | C16 | H16 | 0.3° | 0.4° |
| C04 | C15 | C23 | H20 | 0.3° | 0.0° |
| C15 | C04 | N05 | H15 | 0.0° | 0.4° |
| C06 | N12 | N11 | C10 | 0.1° | 0.4° |
| C06 | N12 | N11 | C13 | 180.0° | 179.6° |
| C06 | N12 | C13 | C03 | 0.0° | 0.5° |
| C06 | N12 | C13 | O14 | 179.9° | 179.5° |
| N12 | C06 | N05 | H15 | 180.0° | 180.0° |
| C10 | N11 | N12 | C13 | 179.9° | 180.0° |
| C04 | C03 | C13 | N12 | 0.0° | 0.0° |
| C04 | C03 | C13 | C02 | 179.9° | 180.0° |
| C04 | C03 | C13 | O14 | 179.9° | 180.0° |
| C04 | C03 | C02 | C01 | 120.3° | 123.0° |
| C04 | C03 | C02 | C24 | 107.9° | 116.9° |
| C04 | C03 | C02 | H14 | 6.9° | 3.1° |
| C03 | C04 | N05 | H15 | 179.9° | 179.5° |
| N11 | N12 | C13 | C03 | 180.0° | 180.0° |
| N11 | N12 | C13 | O14 | 0.1° | 0.0° |
| N12 | N11 | C10 | H1 | 179.9° | 179.9° |
| N12 | C13 | C03 | O14 | 179.9° | 180.0° |
| N12 | C13 | C03 | C02 | 179.9° | 180.0° |
| C13 | C03 | C02 | C01 | 59.6° | 57.0° |
| C13 | C03 | C02 | C24 | 72.2° | 63.1° |
| C13 | C03 | C02 | H14 | 173.0° | 176.9° |
| C02 | C03 | C13 | O14 | 0.2° | 0.0° |
| C03 | C02 | C01 | C24 | 134.7° | 120.0° |
| C03 | C02 | C01 | H14 | 113.0° | 119.9° |
| C03 | C02 | C24 | H14 | 114.4° | 120.0° |
| C03 | C02 | C24 | H8 | 180.0° | 180.0° |
| C03 | C02 | C24 | H9 | 60.0° | 59.9° |
| C03 | C02 | C24 | H10 | 60.0° | 60.1° |
| C03 | C02 | C01 | H11 | 180.0° | 60.0° |
| C03 | C02 | C01 | H12 | 60.0° | 180.0° |
| C03 | C02 | C01 | H13 | 60.0° | 60.1° |
| C01 | C02 | C24 | H14 | 112.2° | 120.0° |
| C01 | C02 | C24 | H8 | 46.6° | 60.0° |
| C01 | C02 | C24 | H9 | 166.6° | 179.9° |
| C01 | C02 | C24 | H10 | 73.4° | 59.9° |
| C02 | C01 | H11 | H12 | 120.0° | 119.9° |
| C02 | C01 | H11 | H13 | 120.0° | 120.1° |
| C02 | C01 | H12 | H13 | 120.0° | 120.0° |
| C02 | C24 | H8 | H9 | 120.0° | 120.1° |
| C02 | C24 | H8 | H10 | 120.0° | 120.0° |
| C02 | C24 | H9 | H10 | 120.0° | 120.0° |
| C24 | C02 | C01 | H11 | 45.3° | 180.0° |
| C24 | C02 | C01 | H12 | 74.7° | 60.0° |
| C24 | C02 | C01 | H13 | 165.3° | 59.9° |
| H2 | C20 | H3 | H4 | 120.0° | 120.0° |
| H5 | C21 | H6 | H7 | 120.0° | 120.0° |
| H8 | C24 | H9 | H10 | 120.0° | 119.9° |
| H8 | C24 | C02 | H14 | 65.6° | 60.0° |
| H9 | C24 | C02 | H14 | 54.3° | 60.0° |
| H10 | C24 | C02 | H14 | 174.4° | 180.0° |
| H11 | C01 | H12 | H13 | 120.0° | 120.0° |
| H11 | C01 | C02 | H14 | 67.0° | 59.9° |
| H12 | C01 | C02 | H14 | 173.0° | 60.1° |
| H13 | C01 | C02 | H14 | 53.0° | 180.0° |
| H17 | C19 | H18 | H19 | 120.0° | 120.0° |
