0SQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N13 | C12 | sing | 1.35Å | 1.38Å | |
| O14 | C12 | doub | 1.22Å | 1.21Å | |
| C12 | N11 | sing | 1.35Å | 1.39Å | |
| N11 | C1 | sing | 1.40Å | 1.44Å | |
| C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C3 | doub | 1.36Å | 1.39Å | Aromatic |
| C1 | N2 | sing | 1.36Å | 1.36Å | Aromatic |
| C3 | C5 | sing | 1.40Å | 1.38Å | Aromatic |
| N2 | C10 | sing | 1.40Å | 1.48Å | |
| N2 | N4 | sing | 1.40Å | 1.26Å | Aromatic |
| C10 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.53Å | 1.53Å | |
| C17 | C20 | sing | 1.51Å | 1.51Å | |
| C17 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | N4 | doub | 1.31Å | 1.34Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.53Å | |
| C6 | C8 | sing | 1.53Å | 1.52Å | |
| C6 | C9 | sing | 1.53Å | 1.53Å | |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| N13 | H1 | sing | 0.97Å | 1.00Å | |
| N13 | H2 | sing | 0.97Å | 1.00Å | |
| N11 | H3 | sing | 0.97Å | 1.00Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C20 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.08Å | 1.08Å | |
| C16 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N13 | C12 | O14 | 118.0° | 120.0° |
| N13 | C12 | N11 | 119.5° | 120.0° |
| C12 | N13 | H1 | 120.0° | 120.0° |
| C12 | N13 | H2 | 120.0° | 120.0° |
| O14 | C12 | N11 | 122.5° | 120.0° |
| C12 | N11 | C1 | 126.6° | 120.0° |
| C12 | N11 | H3 | 116.7° | 120.1° |
| N11 | C1 | C3 | 128.8° | 126.3° |
| N11 | C1 | N2 | 126.6° | 126.3° |
| C1 | N11 | H3 | 116.7° | 120.0° |
| C18 | C19 | C10 | 120.3° | 119.9° |
| C19 | C18 | C17 | 120.4° | 120.0° |
| C18 | C19 | H14 | 119.8° | 120.0° |
| C19 | C18 | H15 | 119.8° | 120.0° |
| C19 | C10 | N2 | 118.9° | 120.1° |
| C19 | C10 | C16 | 119.1° | 119.9° |
| C10 | C19 | H14 | 119.9° | 120.1° |
| C18 | C17 | C20 | 119.0° | 119.9° |
| C18 | C17 | C15 | 119.8° | 120.1° |
| C17 | C18 | H15 | 119.8° | 120.0° |
| C3 | C1 | N2 | 104.6° | 107.5° |
| C1 | C3 | C5 | 107.0° | 107.9° |
| C1 | C3 | H4 | 126.5° | 126.1° |
| C1 | N2 | C10 | 130.3° | 126.1° |
| C1 | N2 | N4 | 111.6° | 107.7° |
| C3 | C5 | N4 | 106.9° | 108.5° |
| C3 | C5 | C6 | 127.8° | 125.7° |
| C5 | C3 | H4 | 126.5° | 126.1° |
| C10 | N2 | N4 | 118.0° | 126.2° |
| N2 | C10 | C16 | 121.9° | 120.0° |
| N2 | N4 | C5 | 109.9° | 108.5° |
| C10 | C16 | C15 | 120.0° | 119.9° |
| C10 | C16 | H20 | 120.0° | 120.1° |
| C7 | C6 | C5 | 110.9° | 109.5° |
| C7 | C6 | C8 | 107.1° | 109.4° |
| C7 | C6 | C9 | 110.3° | 109.4° |
| C6 | C7 | H11 | 109.5° | 109.5° |
| C6 | C7 | H12 | 109.5° | 109.5° |
| C6 | C7 | H13 | 109.5° | 109.5° |
| C20 | C17 | C15 | 121.2° | 120.0° |
| C17 | C20 | H16 | 109.5° | 109.5° |
| C17 | C20 | H17 | 109.5° | 109.5° |
| C17 | C20 | H18 | 109.5° | 109.5° |
| C17 | C15 | C16 | 120.3° | 120.1° |
| C17 | C15 | H19 | 119.8° | 119.9° |
| N4 | C5 | C6 | 125.4° | 125.8° |
| C5 | C6 | C8 | 111.5° | 109.5° |
| C5 | C6 | C9 | 109.3° | 109.5° |
| C8 | C6 | C9 | 107.5° | 109.5° |
| C6 | C8 | H8 | 109.5° | 109.5° |
| C6 | C8 | H9 | 109.5° | 109.5° |
| C6 | C8 | H10 | 109.5° | 109.5° |
| C6 | C9 | H5 | 109.5° | 109.5° |
| C6 | C9 | H6 | 109.4° | 109.5° |
| C6 | C9 | H7 | 109.5° | 109.5° |
| C16 | C15 | H19 | 119.9° | 120.0° |
| C15 | C16 | H20 | 120.0° | 120.0° |
| H1 | N13 | H2 | 120.0° | 120.0° |
| H5 | C9 | H6 | 109.5° | 109.4° |
| H5 | C9 | H7 | 109.4° | 109.5° |
| H6 | C9 | H7 | 109.5° | 109.5° |
| H8 | C8 | H9 | 109.5° | 109.4° |
| H8 | C8 | H10 | 109.5° | 109.5° |
| H9 | C8 | H10 | 109.5° | 109.4° |
| H11 | C7 | H12 | 109.4° | 109.5° |
| H11 | C7 | H13 | 109.5° | 109.5° |
| H12 | C7 | H13 | 109.5° | 109.4° |
| H16 | C20 | H17 | 109.5° | 109.5° |
| H16 | C20 | H18 | 109.5° | 109.5° |
| H17 | C20 | H18 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N13 | C12 | O14 | N11 | 178.4° | 179.8° |
| N13 | C12 | N11 | C1 | 177.3° | 179.7° |
| C12 | N13 | H1 | H2 | 180.0° | 180.0° |
| N13 | C12 | N11 | H3 | 2.6° | 0.2° |
| O14 | C12 | N11 | C1 | 4.2° | 0.1° |
| O14 | C12 | N13 | H1 | 0.0° | 0.0° |
| O14 | C12 | N13 | H2 | 180.0° | 180.0° |
| O14 | C12 | N11 | H3 | 175.8° | 180.0° |
| C12 | N11 | C1 | H3 | 180.0° | 179.9° |
| C12 | N11 | C1 | C3 | 15.4° | 0.1° |
| C12 | N11 | C1 | N2 | 161.7° | 179.7° |
| N11 | C12 | N13 | H1 | 178.5° | 179.8° |
| N11 | C12 | N13 | H2 | 1.5° | 0.2° |
| N11 | C1 | C3 | N2 | 177.6° | 179.7° |
| N11 | C1 | C3 | C5 | 176.9° | 180.0° |
| N11 | C1 | N2 | C10 | 1.1° | 0.0° |
| N11 | C1 | N2 | N4 | 176.7° | 180.0° |
| N11 | C1 | C3 | H4 | 3.1° | 0.1° |
| C18 | C19 | C10 | H14 | 180.0° | 180.0° |
| C19 | C18 | C17 | H15 | 180.0° | 179.9° |
| C18 | C19 | C10 | N2 | 178.2° | 179.9° |
| C18 | C19 | C10 | C16 | 1.3° | 0.2° |
| C19 | C18 | C17 | C20 | 179.6° | 180.0° |
| C19 | C18 | C17 | C15 | 0.4° | 0.1° |
| C10 | C19 | C18 | C17 | 1.1° | 0.1° |
| C19 | C10 | N2 | C1 | 41.8° | 34.7° |
| C19 | C10 | N2 | C16 | 176.9° | 179.7° |
| C19 | C10 | N2 | N4 | 135.9° | 145.4° |
| C19 | C10 | C16 | C15 | 0.8° | 0.5° |
| C10 | C19 | C18 | H15 | 178.9° | 180.0° |
| C19 | C10 | C16 | H20 | 179.2° | 179.7° |
| C18 | C17 | C20 | C15 | 179.2° | 179.9° |
| C18 | C17 | C15 | C16 | 0.0° | 0.2° |
| C17 | C18 | C19 | H14 | 179.0° | 180.0° |
| C18 | C17 | C20 | H16 | 90.4° | 90.0° |
| C18 | C17 | C20 | H17 | 149.6° | 150.0° |
| C18 | C17 | C20 | H18 | 29.6° | 30.0° |
| C18 | C17 | C15 | H19 | 180.0° | 180.0° |
| C1 | C3 | C5 | H4 | 180.0° | 179.9° |
| C3 | C1 | N2 | C10 | 178.8° | 179.7° |
| C3 | C1 | N2 | N4 | 0.9° | 0.3° |
| C1 | C3 | C5 | N4 | 0.2° | 0.1° |
| C1 | C3 | C5 | C6 | 179.4° | 180.0° |
| C3 | C1 | N11 | H3 | 164.7° | 180.0° |
| N2 | C1 | C3 | C5 | 0.6° | 0.3° |
| C1 | N2 | C10 | N4 | 177.7° | 179.9° |
| C1 | N2 | C10 | C16 | 141.3° | 145.0° |
| C1 | N2 | N4 | C5 | 0.8° | 0.3° |
| N2 | C1 | N11 | H3 | 18.3° | 0.3° |
| N2 | C1 | C3 | H4 | 179.3° | 179.8° |
| C3 | C5 | N4 | N2 | 0.4° | 0.1° |
| C3 | C5 | C6 | C7 | 44.9° | 165.0° |
| C3 | C5 | N4 | C6 | 179.2° | 179.9° |
| C3 | C5 | C6 | C8 | 164.2° | 75.0° |
| C3 | C5 | C6 | C9 | 77.0° | 45.1° |
| C10 | N2 | N4 | C5 | 179.0° | 179.8° |
| N2 | C10 | C16 | C15 | 177.7° | 179.8° |
| N2 | C10 | C19 | H14 | 1.8° | 0.0° |
| N2 | C10 | C16 | H20 | 2.3° | 0.0° |
| N4 | N2 | C10 | C16 | 40.9° | 34.9° |
| N2 | N4 | C5 | C6 | 178.8° | 179.8° |
| C10 | C16 | C15 | C17 | 0.2° | 0.5° |
| C10 | C16 | C15 | H20 | 180.0° | 179.8° |
| C16 | C10 | C19 | H14 | 178.8° | 179.7° |
| C10 | C16 | C15 | H19 | 179.8° | 179.7° |
| C7 | C6 | C5 | N4 | 136.1° | 15.1° |
| C7 | C6 | C5 | C8 | 119.3° | 120.0° |
| C7 | C6 | C5 | C9 | 121.9° | 120.0° |
| C7 | C6 | C8 | C9 | 118.6° | 120.0° |
| C7 | C6 | C9 | H5 | 180.0° | 180.0° |
| C7 | C6 | C9 | H6 | 60.0° | 60.0° |
| C7 | C6 | C9 | H7 | 60.0° | 60.0° |
| C7 | C6 | C8 | H8 | 180.0° | 60.0° |
| C7 | C6 | C8 | H9 | 60.0° | 60.0° |
| C7 | C6 | C8 | H10 | 60.0° | 180.0° |
| C6 | C7 | H11 | H12 | 120.0° | 120.0° |
| C6 | C7 | H11 | H13 | 120.0° | 120.0° |
| C6 | C7 | H12 | H13 | 120.0° | 120.0° |
| C20 | C17 | C15 | C16 | 179.2° | 179.8° |
| C20 | C17 | C18 | H15 | 0.3° | 0.1° |
| C17 | C20 | H16 | H17 | 120.0° | 120.0° |
| C17 | C20 | H16 | H18 | 120.0° | 120.0° |
| C17 | C20 | H17 | H18 | 120.0° | 120.0° |
| C20 | C17 | C15 | H19 | 0.8° | 0.0° |
| C17 | C15 | C16 | H19 | 180.0° | 179.8° |
| C15 | C17 | C18 | H15 | 179.6° | 180.0° |
| C15 | C17 | C20 | H16 | 90.4° | 90.0° |
| C15 | C17 | C20 | H17 | 29.6° | 30.0° |
| C15 | C17 | C20 | H18 | 149.6° | 150.0° |
| C17 | C15 | C16 | H20 | 179.8° | 179.8° |
| N4 | C5 | C6 | C8 | 16.7° | 104.9° |
| N4 | C5 | C6 | C9 | 102.0° | 135.1° |
| N4 | C5 | C3 | H4 | 179.8° | 180.0° |
| C5 | C6 | C8 | C9 | 119.8° | 120.1° |
| C6 | C5 | C3 | H4 | 0.6° | 0.1° |
| C5 | C6 | C9 | H5 | 57.7° | 60.1° |
| C5 | C6 | C9 | H6 | 177.7° | 180.0° |
| C5 | C6 | C9 | H7 | 62.3° | 60.0° |
| C5 | C6 | C8 | H8 | 58.4° | 60.0° |
| C5 | C6 | C8 | H9 | 61.6° | 180.0° |
| C5 | C6 | C8 | H10 | 178.4° | 60.1° |
| C5 | C6 | C7 | H11 | 180.0° | 60.0° |
| C5 | C6 | C7 | H12 | 60.0° | 180.0° |
| C5 | C6 | C7 | H13 | 60.0° | 60.0° |
| C8 | C6 | C9 | H5 | 63.5° | 60.0° |
| C8 | C6 | C9 | H6 | 56.5° | 59.9° |
| C8 | C6 | C9 | H7 | 176.5° | 180.0° |
| C6 | C8 | H8 | H9 | 120.0° | 120.1° |
| C6 | C8 | H8 | H10 | 120.0° | 120.0° |
| C6 | C8 | H9 | H10 | 120.0° | 120.0° |
| C8 | C6 | C7 | H11 | 58.0° | 180.0° |
| C8 | C6 | C7 | H12 | 62.0° | 60.0° |
| C8 | C6 | C7 | H13 | 178.0° | 60.0° |
| C6 | C9 | H5 | H6 | 120.0° | 120.0° |
| C6 | C9 | H5 | H7 | 120.0° | 120.0° |
| C6 | C9 | H6 | H7 | 120.0° | 120.0° |
| C9 | C6 | C8 | H8 | 61.4° | 180.0° |
| C9 | C6 | C8 | H9 | 178.6° | 60.0° |
| C9 | C6 | C8 | H10 | 58.6° | 60.0° |
| C9 | C6 | C7 | H11 | 58.7° | 60.0° |
| C9 | C6 | C7 | H12 | 178.7° | 60.0° |
| C9 | C6 | C7 | H13 | 61.3° | 180.0° |
| H5 | C9 | H6 | H7 | 119.9° | 120.0° |
| H8 | C8 | H9 | H10 | 120.0° | 120.0° |
| H11 | C7 | H12 | H13 | 120.0° | 120.0° |
| H14 | C19 | C18 | H15 | 1.1° | 0.1° |
| H16 | C20 | H17 | H18 | 120.0° | 120.0° |
| H19 | C15 | C16 | H20 | 0.2° | 0.0° |
