IDQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N4 | C21 | sing | 1.47Å | 1.46Å | |
| C21 | C18 | sing | 1.51Å | 1.54Å | |
| C18 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| N3 | C6 | sing | 1.38Å | 1.34Å | |
| C17 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| N | C6 | doub | 1.31Å | 1.34Å | Aromatic |
| N | C | sing | 1.34Å | 1.36Å | Aromatic |
| C6 | C7 | sing | 1.41Å | 1.46Å | Aromatic |
| C2 | C | doub | 1.40Å | 1.38Å | Aromatic |
| C2 | C4 | sing | 1.36Å | 1.40Å | Aromatic |
| C | C1 | sing | 1.42Å | 1.48Å | Aromatic |
| C7 | N1 | sing | 1.35Å | 1.36Å | Aromatic |
| C7 | C8 | doub | 1.40Å | 1.45Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.55Å | |
| N1 | C9 | doub | 1.30Å | 1.33Å | Aromatic |
| C1 | C8 | sing | 1.46Å | 1.39Å | Aromatic |
| C1 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | N2 | sing | 1.37Å | 1.34Å | Aromatic |
| C5 | C3 | sing | 1.36Å | 1.40Å | Aromatic |
| C9 | N2 | sing | 1.36Å | 1.34Å | Aromatic |
| C9 | C10 | sing | 1.51Å | 1.49Å | |
| N2 | C14 | sing | 1.46Å | 1.44Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C12 | C13 | sing | 1.53Å | 1.51Å | |
| N4 | H1 | sing | 1.01Å | 1.00Å | |
| N4 | H2 | sing | 1.01Å | 1.00Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H7 | sing | 1.08Å | 1.08Å | |
| C20 | H8 | sing | 1.08Å | 1.08Å | |
| C19 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| C13 | H20 | sing | 1.09Å | 1.10Å | |
| N3 | H21 | sing | 0.97Å | 1.00Å | |
| N3 | H22 | sing | 0.97Å | 1.00Å | |
| C3 | H23 | sing | 1.08Å | 1.08Å | |
| C5 | H24 | sing | 1.08Å | 1.08Å | |
| C4 | H25 | sing | 1.08Å | 1.08Å | |
| C2 | H26 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N4 | C21 | C18 | 115.4° | 109.5° |
| C21 | N4 | H1 | 109.5° | 111.0° |
| C21 | N4 | H2 | 109.5° | 111.0° |
| N4 | C21 | H4 | 108.0° | 109.5° |
| N4 | C21 | H5 | 108.0° | 109.5° |
| C21 | C18 | C20 | 120.1° | 120.0° |
| C21 | C18 | C17 | 122.3° | 120.0° |
| C18 | C21 | H4 | 108.0° | 109.5° |
| C18 | C21 | H5 | 108.0° | 109.4° |
| C20 | C18 | C17 | 117.4° | 120.0° |
| C18 | C20 | C19 | 121.1° | 120.0° |
| C18 | C20 | H8 | 119.4° | 120.0° |
| C18 | C17 | C16 | 121.7° | 120.0° |
| C18 | C17 | H6 | 119.1° | 120.0° |
| C20 | C19 | C15 | 122.6° | 120.0° |
| C19 | C20 | H8 | 119.4° | 120.0° |
| C20 | C19 | H9 | 118.7° | 120.0° |
| N3 | C6 | N | 121.4° | 119.1° |
| N3 | C6 | C7 | 117.9° | 119.1° |
| C6 | N3 | H21 | 109.5° | 120.1° |
| C6 | N3 | H22 | 109.5° | 120.0° |
| C17 | C16 | C15 | 121.5° | 120.0° |
| C16 | C17 | H6 | 119.1° | 120.0° |
| C17 | C16 | H7 | 119.3° | 120.0° |
| C19 | C15 | C16 | 115.6° | 120.0° |
| C19 | C15 | C14 | 122.5° | 120.0° |
| C15 | C19 | H9 | 118.7° | 120.0° |
| C6 | N | C | 121.7° | 122.8° |
| N | C6 | C7 | 120.7° | 121.8° |
| N | C | C2 | 118.5° | 120.9° |
| N | C | C1 | 121.5° | 120.1° |
| C6 | C7 | N1 | 134.2° | 134.2° |
| C6 | C7 | C8 | 118.4° | 119.0° |
| C | C2 | C4 | 120.1° | 119.9° |
| C2 | C | C1 | 120.0° | 118.9° |
| C | C2 | H26 | 119.9° | 120.1° |
| C2 | C4 | C5 | 120.2° | 121.0° |
| C2 | C4 | H25 | 119.9° | 119.5° |
| C4 | C2 | H26 | 120.0° | 120.1° |
| C | C1 | C8 | 117.4° | 118.4° |
| C | C1 | C3 | 118.0° | 119.8° |
| N1 | C7 | C8 | 107.3° | 106.9° |
| C7 | N1 | C9 | 107.4° | 109.5° |
| C7 | C8 | C1 | 120.3° | 118.0° |
| C7 | C8 | N2 | 105.2° | 106.5° |
| C4 | C5 | C3 | 121.0° | 120.7° |
| C4 | C5 | H24 | 119.5° | 119.7° |
| C5 | C4 | H25 | 119.9° | 119.5° |
| C16 | C15 | C14 | 121.9° | 120.0° |
| C15 | C16 | H7 | 119.2° | 120.0° |
| C15 | C14 | N2 | 101.5° | 109.5° |
| C15 | C14 | H10 | 111.4° | 109.4° |
| C15 | C14 | H11 | 111.4° | 109.4° |
| N1 | C9 | N2 | 111.0° | 109.8° |
| N1 | C9 | C10 | 123.3° | 125.1° |
| C8 | C1 | C3 | 124.5° | 121.8° |
| C1 | C8 | N2 | 134.5° | 135.5° |
| C1 | C3 | C5 | 120.5° | 119.7° |
| C1 | C3 | H23 | 119.7° | 120.1° |
| C8 | N2 | C9 | 109.2° | 107.3° |
| C8 | N2 | C14 | 128.0° | 126.3° |
| C5 | C3 | H23 | 119.7° | 120.2° |
| C3 | C5 | H24 | 119.5° | 119.6° |
| N2 | C9 | C10 | 125.7° | 125.1° |
| C9 | N2 | C14 | 122.2° | 126.4° |
| C9 | C10 | C11 | 109.4° | 109.5° |
| C9 | C10 | H12 | 109.5° | 109.4° |
| C9 | C10 | H13 | 109.5° | 109.5° |
| N2 | C14 | H10 | 111.4° | 109.4° |
| N2 | C14 | H11 | 111.4° | 109.5° |
| C10 | C11 | C12 | 119.3° | 109.5° |
| C11 | C10 | H12 | 109.5° | 109.5° |
| C11 | C10 | H13 | 109.5° | 109.5° |
| C10 | C11 | H14 | 107.0° | 109.4° |
| C10 | C11 | H15 | 107.0° | 109.4° |
| C11 | C12 | C13 | 113.0° | 109.4° |
| C12 | C11 | H14 | 106.9° | 109.5° |
| C12 | C11 | H15 | 107.0° | 109.5° |
| C11 | C12 | H16 | 108.6° | 109.5° |
| C11 | C12 | H17 | 108.6° | 109.5° |
| C13 | C12 | H16 | 108.6° | 109.4° |
| C13 | C12 | H17 | 108.6° | 109.4° |
| C12 | C13 | H18 | 109.5° | 109.5° |
| C12 | C13 | H19 | 109.4° | 109.5° |
| C12 | C13 | H20 | 109.5° | 109.5° |
| H1 | N4 | H2 | 109.5° | 111.0° |
| H4 | C21 | H5 | 109.5° | 109.5° |
| H10 | C14 | H11 | 109.5° | 109.5° |
| H12 | C10 | H13 | 109.5° | 109.4° |
| H14 | C11 | H15 | 109.4° | 109.5° |
| H16 | C12 | H17 | 109.4° | 109.5° |
| H18 | C13 | H19 | 109.5° | 109.5° |
| H18 | C13 | H20 | 109.5° | 109.5° |
| H19 | C13 | H20 | 109.5° | 109.5° |
| H21 | N3 | H22 | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | C21 | C18 | H4 | 120.8° | 120.1° |
| N4 | C21 | C18 | H5 | 120.9° | 120.0° |
| N4 | C21 | C18 | C20 | 123.5° | 90.0° |
| N4 | C21 | C18 | C17 | 61.5° | 89.7° |
| C21 | N4 | H1 | H2 | 120.0° | 123.9° |
| N4 | C21 | H4 | H5 | 117.3° | 120.0° |
| C21 | C18 | C20 | C17 | 175.2° | 179.7° |
| C21 | C18 | C20 | C19 | 178.4° | 180.0° |
| C21 | C18 | C17 | C16 | 178.0° | 180.0° |
| C18 | C21 | N4 | H1 | 180.0° | 56.0° |
| C18 | C21 | N4 | H2 | 60.0° | 180.0° |
| C18 | C21 | H4 | H5 | 117.3° | 119.9° |
| C21 | C18 | C17 | H6 | 2.0° | 0.1° |
| C21 | C18 | C20 | H8 | 1.5° | 0.0° |
| C18 | C20 | C19 | H8 | 180.0° | 179.9° |
| C20 | C18 | C17 | C16 | 2.9° | 0.3° |
| C18 | C20 | C19 | C15 | 1.4° | 0.1° |
| C20 | C18 | C21 | H4 | 2.7° | 30.0° |
| C20 | C18 | C21 | H5 | 115.6° | 150.0° |
| C20 | C18 | C17 | H6 | 177.1° | 179.8° |
| C18 | C20 | C19 | H9 | 178.5° | 180.0° |
| C17 | C18 | C20 | C19 | 3.2° | 0.3° |
| C18 | C17 | C16 | H6 | 180.0° | 179.9° |
| C18 | C17 | C16 | C15 | 0.7° | 0.0° |
| C17 | C18 | C21 | H4 | 177.7° | 150.3° |
| C17 | C18 | C21 | H5 | 59.4° | 30.3° |
| C18 | C17 | C16 | H7 | 179.3° | 179.9° |
| C17 | C18 | C20 | H8 | 176.7° | 179.7° |
| C20 | C19 | C15 | H9 | 180.0° | 179.9° |
| C20 | C19 | C15 | C16 | 0.8° | 0.3° |
| C20 | C19 | C15 | C14 | 177.3° | 180.0° |
| N3 | C6 | N | C7 | 179.5° | 180.0° |
| N3 | C6 | N | C | 179.8° | 180.0° |
| N3 | C6 | C7 | N1 | 2.6° | 0.1° |
| N3 | C6 | C7 | C8 | 179.5° | 179.7° |
| C6 | N3 | H21 | H22 | 120.0° | 180.0° |
| C17 | C16 | C15 | C19 | 1.1° | 0.3° |
| C17 | C16 | C15 | H7 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 177.7° | 180.0° |
| C19 | C15 | C16 | C14 | 176.6° | 179.7° |
| C19 | C15 | C14 | N2 | 33.4° | 96.0° |
| C19 | C15 | C16 | H7 | 178.9° | 179.7° |
| C15 | C19 | C20 | H8 | 178.5° | 180.0° |
| C19 | C15 | C14 | H10 | 152.1° | 23.9° |
| C19 | C15 | C14 | H11 | 85.3° | 143.9° |
| C6 | N | C | C2 | 179.8° | 180.0° |
| C6 | N | C | C1 | 1.1° | 0.1° |
| N | C6 | C7 | N1 | 177.9° | 180.0° |
| N | C6 | C7 | C8 | 1.0° | 0.3° |
| N | C6 | N3 | H21 | 0.0° | 180.0° |
| N | C6 | N3 | H22 | 120.0° | 0.0° |
| C | N | C6 | C7 | 0.7° | 0.1° |
| N | C | C2 | C1 | 179.2° | 179.9° |
| N | C | C2 | C4 | 178.2° | 180.0° |
| N | C | C1 | C8 | 1.8° | 0.3° |
| N | C | C1 | C3 | 179.1° | 179.9° |
| N | C | C2 | H26 | 1.8° | 0.1° |
| C6 | C7 | N1 | C8 | 177.1° | 179.7° |
| C6 | C7 | N1 | C9 | 178.2° | 180.0° |
| C6 | C7 | C8 | C1 | 1.8° | 0.6° |
| C6 | C7 | C8 | N2 | 178.1° | 179.8° |
| C7 | C6 | N3 | H21 | 179.5° | 0.0° |
| C7 | C6 | N3 | H22 | 60.5° | 180.0° |
| C | C2 | C4 | H26 | 180.0° | 179.9° |
| C | C2 | C4 | C5 | 2.6° | 0.1° |
| C2 | C | C1 | C8 | 179.0° | 179.8° |
| C2 | C | C1 | C3 | 1.7° | 0.0° |
| C | C2 | C4 | H25 | 177.3° | 179.9° |
| C4 | C2 | C | C1 | 2.6° | 0.1° |
| C2 | C4 | C5 | H25 | 180.0° | 180.0° |
| C2 | C4 | C5 | C3 | 1.8° | 0.0° |
| C2 | C4 | C5 | H24 | 178.2° | 180.0° |
| C | C1 | C8 | C7 | 2.2° | 0.6° |
| C | C1 | C8 | C3 | 177.1° | 179.7° |
| C | C1 | C8 | N2 | 177.8° | 179.6° |
| C | C1 | C3 | C5 | 0.9° | 0.0° |
| C | C1 | C3 | H23 | 179.0° | 180.0° |
| C1 | C | C2 | H26 | 177.4° | 180.0° |
| N1 | C7 | C8 | C1 | 179.4° | 179.7° |
| N1 | C7 | C8 | N2 | 0.5° | 0.4° |
| C7 | N1 | C9 | N2 | 1.3° | 0.0° |
| C7 | N1 | C9 | C10 | 179.8° | 179.9° |
| C8 | C7 | N1 | C9 | 1.1° | 0.3° |
| C7 | C8 | C1 | N2 | 179.9° | 179.0° |
| C7 | C8 | C1 | C3 | 179.3° | 179.7° |
| C7 | C8 | N2 | C9 | 0.3° | 0.4° |
| C7 | C8 | N2 | C14 | 171.5° | 179.9° |
| C4 | C5 | C3 | C1 | 1.0° | 0.0° |
| C4 | C5 | C3 | H24 | 180.0° | 180.0° |
| C4 | C5 | C3 | H23 | 179.0° | 180.0° |
| C5 | C4 | C2 | H26 | 177.3° | 180.0° |
| C16 | C15 | C14 | N2 | 143.0° | 83.7° |
| C15 | C16 | C17 | H6 | 179.3° | 180.0° |
| C16 | C15 | C19 | H9 | 179.2° | 179.8° |
| C16 | C15 | C14 | H10 | 24.3° | 156.4° |
| C16 | C15 | C14 | H11 | 98.3° | 36.3° |
| C15 | C14 | N2 | C8 | 66.2° | 94.4° |
| C15 | C14 | N2 | C9 | 104.0° | 85.9° |
| C15 | C14 | N2 | H10 | 118.7° | 119.9° |
| C15 | C14 | N2 | H11 | 118.7° | 120.0° |
| C14 | C15 | C16 | H7 | 2.3° | 0.0° |
| C14 | C15 | C19 | H9 | 2.7° | 0.0° |
| C15 | C14 | H10 | H11 | 123.7° | 120.0° |
| N1 | C9 | N2 | C8 | 1.0° | 0.3° |
| N1 | C9 | N2 | C10 | 178.4° | 179.9° |
| N1 | C9 | N2 | C14 | 172.8° | 180.0° |
| N1 | C9 | C10 | C11 | 106.7° | 90.0° |
| N1 | C9 | C10 | H12 | 133.3° | 30.1° |
| N1 | C9 | C10 | H13 | 13.3° | 150.0° |
| C8 | C1 | C3 | C5 | 178.0° | 179.7° |
| C1 | C8 | N2 | C9 | 179.8° | 179.5° |
| C1 | C8 | N2 | C14 | 8.6° | 0.8° |
| C8 | C1 | C3 | H23 | 2.0° | 0.2° |
| C3 | C1 | C8 | N2 | 0.7° | 0.7° |
| C1 | C3 | C5 | H23 | 180.0° | 180.0° |
| C1 | C3 | C5 | H24 | 179.0° | 180.0° |
| C8 | N2 | C9 | C14 | 171.8° | 179.7° |
| C8 | N2 | C9 | C10 | 179.4° | 179.7° |
| C8 | N2 | C14 | H10 | 52.5° | 145.6° |
| C8 | N2 | C14 | H11 | 175.1° | 25.6° |
| C3 | C5 | C4 | H25 | 178.2° | 179.9° |
| N2 | C9 | C10 | C11 | 71.6° | 90.0° |
| C9 | N2 | C14 | H10 | 137.3° | 34.1° |
| C9 | N2 | C14 | H11 | 14.7° | 154.1° |
| N2 | C9 | C10 | H12 | 48.4° | 150.0° |
| N2 | C9 | C10 | H13 | 168.4° | 30.1° |
| C10 | C9 | N2 | C14 | 8.8° | 0.1° |
| C9 | C10 | C11 | H12 | 120.0° | 120.0° |
| C9 | C10 | C11 | H13 | 120.0° | 120.0° |
| C9 | C10 | C11 | C12 | 19.0° | 180.0° |
| C9 | C10 | H12 | H13 | 120.0° | 120.0° |
| C9 | C10 | C11 | H14 | 102.5° | 60.0° |
| C9 | C10 | C11 | H15 | 140.4° | 60.0° |
| N2 | C14 | H10 | H11 | 123.7° | 120.1° |
| C10 | C11 | C12 | H14 | 121.4° | 119.9° |
| C10 | C11 | C12 | H15 | 121.4° | 120.0° |
| C10 | C11 | C12 | C13 | 169.4° | 180.0° |
| C11 | C10 | H12 | H13 | 120.0° | 120.0° |
| C10 | C11 | H14 | H15 | 115.5° | 119.9° |
| C10 | C11 | C12 | H16 | 48.8° | 60.0° |
| C10 | C11 | C12 | H17 | 70.0° | 60.0° |
| C11 | C12 | C13 | H16 | 120.5° | 120.0° |
| C11 | C12 | C13 | H17 | 120.5° | 120.0° |
| C12 | C11 | C10 | H12 | 138.9° | 60.0° |
| C12 | C11 | C10 | H13 | 101.1° | 60.0° |
| C12 | C11 | H14 | H15 | 115.5° | 120.1° |
| C11 | C12 | H16 | H17 | 118.4° | 120.1° |
| C11 | C12 | C13 | H18 | 180.0° | 180.0° |
| C11 | C12 | C13 | H19 | 60.0° | 60.0° |
| C11 | C12 | C13 | H20 | 60.0° | 60.0° |
| C13 | C12 | C11 | H14 | 69.2° | 60.1° |
| C13 | C12 | C11 | H15 | 48.0° | 60.0° |
| C13 | C12 | H16 | H17 | 118.4° | 120.0° |
| C12 | C13 | H18 | H19 | 120.0° | 120.0° |
| C12 | C13 | H18 | H20 | 120.0° | 120.0° |
| C12 | C13 | H19 | H20 | 120.0° | 120.0° |
| H1 | N4 | C21 | H4 | 59.2° | 176.0° |
| H1 | N4 | C21 | H5 | 59.1° | 63.9° |
| H2 | N4 | C21 | H4 | 60.8° | 60.0° |
| H2 | N4 | C21 | H5 | 179.1° | 60.0° |
| H6 | C17 | C16 | H7 | 0.7° | 0.0° |
| H8 | C20 | C19 | H9 | 1.5° | 0.1° |
| H12 | C10 | C11 | H14 | 17.5° | 180.0° |
| H12 | C10 | C11 | H15 | 99.7° | 60.0° |
| H13 | C10 | C11 | H14 | 137.5° | 60.1° |
| H13 | C10 | C11 | H15 | 20.4° | 180.0° |
| H14 | C11 | C12 | H16 | 170.3° | 180.0° |
| H14 | C11 | C12 | H17 | 51.4° | 59.9° |
| H15 | C11 | C12 | H16 | 72.6° | 59.9° |
| H15 | C11 | C12 | H17 | 168.5° | 180.0° |
| H16 | C12 | C13 | H18 | 59.5° | 60.0° |
| H16 | C12 | C13 | H19 | 179.4° | 180.0° |
| H16 | C12 | C13 | H20 | 60.5° | 60.0° |
| H17 | C12 | C13 | H18 | 59.5° | 60.0° |
| H17 | C12 | C13 | H19 | 60.5° | 60.0° |
| H17 | C12 | C13 | H20 | 179.4° | 180.0° |
| H18 | C13 | H19 | H20 | 120.0° | 120.0° |
| H23 | C3 | C5 | H24 | 1.0° | 0.0° |
| H24 | C5 | C4 | H25 | 1.8° | 0.1° |
| H25 | C4 | C2 | H26 | 2.7° | 0.0° |
