QRR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.47Å | 1.45Å | |
| N | C1 | sing | 1.38Å | 1.34Å | |
| N1 | C1 | doub | 1.33Å | 1.34Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.34Å | Aromatic |
| C1 | N4 | sing | 1.32Å | 1.35Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| N4 | C17 | doub | 1.33Å | 1.34Å | Aromatic |
| C3 | C17 | sing | 1.41Å | 1.42Å | Aromatic |
| C3 | C4 | sing | 1.41Å | 1.42Å | |
| C17 | N2 | sing | 1.37Å | 1.41Å | |
| C4 | C5 | doub | 1.37Å | 1.36Å | |
| CL | C11 | sing | 1.74Å | 1.72Å | |
| N2 | C13 | sing | 1.46Å | 1.47Å | |
| N2 | C12 | sing | 1.35Å | 1.40Å | |
| C5 | C12 | sing | 1.46Å | 1.49Å | |
| C5 | C6 | sing | 1.48Å | 1.47Å | |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| C12 | O | doub | 1.22Å | 1.24Å | |
| C11 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.53Å | 1.50Å | |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C9 | C8 | sing | 1.38Å | 1.37Å | Aromatic |
| C16 | N3 | sing | 1.47Å | 1.51Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| N3 | H4 | sing | 1.01Å | 1.00Å | |
| N3 | H5 | sing | 1.01Å | 1.00Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| N | H17 | sing | 0.97Å | 1.00Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C | H19 | sing | 1.09Å | 1.10Å | |
| C | H20 | sing | 1.09Å | 1.10Å | |
| C10 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | C1 | 122.8° | 120.0° |
| C | N | H17 | 106.1° | 120.0° |
| N | C | H18 | 109.5° | 109.5° |
| N | C | H19 | 109.5° | 109.4° |
| N | C | H20 | 109.5° | 109.5° |
| N | C1 | N1 | 116.6° | 118.8° |
| N | C1 | N4 | 116.6° | 118.8° |
| C1 | N | H17 | 106.0° | 120.0° |
| C1 | N1 | C2 | 116.2° | 121.2° |
| N1 | C1 | N4 | 126.7° | 122.4° |
| N1 | C2 | C3 | 123.0° | 118.6° |
| N1 | C2 | H8 | 118.5° | 120.7° |
| C1 | N4 | C17 | 116.2° | 120.5° |
| C2 | C3 | C17 | 115.3° | 118.6° |
| C2 | C3 | C4 | 126.1° | 121.2° |
| C3 | C2 | H8 | 118.5° | 120.7° |
| N4 | C17 | C3 | 122.5° | 118.7° |
| N4 | C17 | N2 | 117.9° | 120.9° |
| C17 | C3 | C4 | 118.5° | 120.2° |
| C3 | C17 | N2 | 119.6° | 120.4° |
| C3 | C4 | C5 | 122.3° | 119.0° |
| C3 | C4 | H7 | 118.8° | 120.5° |
| C17 | N2 | C13 | 120.2° | 119.7° |
| C17 | N2 | C12 | 123.1° | 120.6° |
| C4 | C5 | C12 | 120.4° | 119.4° |
| C4 | C5 | C6 | 121.5° | 120.3° |
| C5 | C4 | H7 | 118.9° | 120.5° |
| CL | C11 | C6 | 121.4° | 120.1° |
| CL | C11 | C10 | 116.8° | 120.1° |
| C13 | N2 | C12 | 116.7° | 119.7° |
| N2 | C13 | C14 | 114.5° | 109.5° |
| N2 | C13 | H9 | 108.2° | 109.5° |
| N2 | C13 | H10 | 108.2° | 109.4° |
| N2 | C12 | C5 | 116.0° | 120.4° |
| N2 | C12 | O | 120.1° | 119.8° |
| C12 | C5 | C6 | 118.1° | 120.3° |
| C5 | C12 | O | 123.9° | 119.8° |
| C5 | C6 | C11 | 121.3° | 120.1° |
| C5 | C6 | C7 | 120.4° | 120.1° |
| C13 | C14 | C15 | 112.8° | 109.5° |
| C14 | C13 | H9 | 108.2° | 109.4° |
| C14 | C13 | H10 | 108.2° | 109.5° |
| C13 | C14 | H11 | 108.6° | 109.5° |
| C13 | C14 | H12 | 108.6° | 109.5° |
| C6 | C11 | C10 | 121.8° | 119.8° |
| C11 | C6 | C7 | 118.4° | 119.7° |
| C11 | C10 | C9 | 118.8° | 120.1° |
| C11 | C10 | H21 | 120.6° | 120.0° |
| C6 | C7 | C8 | 119.4° | 119.9° |
| C6 | C7 | H1 | 120.3° | 120.1° |
| C14 | C15 | C16 | 112.6° | 109.5° |
| C15 | C14 | H11 | 108.7° | 109.5° |
| C15 | C14 | H12 | 108.7° | 109.5° |
| C14 | C15 | H13 | 108.7° | 109.5° |
| C14 | C15 | H14 | 108.7° | 109.5° |
| C10 | C9 | C8 | 120.7° | 120.3° |
| C10 | C9 | H3 | 119.7° | 119.8° |
| C9 | C10 | H21 | 120.6° | 119.9° |
| C7 | C8 | C9 | 121.0° | 120.1° |
| C8 | C7 | H1 | 120.3° | 120.1° |
| C7 | C8 | H2 | 119.5° | 119.9° |
| C15 | C16 | N3 | 112.3° | 109.4° |
| C16 | C15 | H13 | 108.7° | 109.5° |
| C16 | C15 | H14 | 108.7° | 109.5° |
| C15 | C16 | H15 | 108.8° | 109.4° |
| C15 | C16 | H16 | 108.8° | 109.5° |
| C9 | C8 | H2 | 119.5° | 120.0° |
| C8 | C9 | H3 | 119.7° | 119.9° |
| C16 | N3 | H4 | 109.5° | 111.0° |
| C16 | N3 | H5 | 109.4° | 111.0° |
| N3 | C16 | H15 | 108.8° | 109.5° |
| N3 | C16 | H16 | 108.8° | 109.5° |
| H4 | N3 | H5 | 109.5° | 111.0° |
| H9 | C13 | H10 | 109.5° | 109.5° |
| H11 | C14 | H12 | 109.5° | 109.5° |
| H13 | C15 | H14 | 109.5° | 109.4° |
| H15 | C16 | H16 | 109.5° | 109.5° |
| H18 | C | H19 | 109.4° | 109.5° |
| H18 | C | H20 | 109.5° | 109.5° |
| H19 | C | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | C1 | H17 | 121.9° | 180.0° |
| C | N | C1 | N1 | 173.7° | 0.0° |
| C | N | C1 | N4 | 5.3° | 179.9° |
| N | C | H18 | H19 | 120.0° | 119.9° |
| N | C | H18 | H20 | 120.0° | 120.0° |
| N | C | H19 | H20 | 120.0° | 120.0° |
| N | C1 | N1 | N4 | 179.0° | 179.9° |
| N | C1 | N1 | C2 | 179.2° | 180.0° |
| N | C1 | N4 | C17 | 179.7° | 180.0° |
| C1 | N | C | H18 | 180.0° | 60.0° |
| C1 | N | C | H19 | 60.0° | 60.0° |
| C1 | N | C | H20 | 60.0° | 180.0° |
| C1 | N1 | C2 | C3 | 0.9° | 0.0° |
| N1 | C1 | N4 | C17 | 0.8° | 0.1° |
| C1 | N1 | C2 | H8 | 179.1° | 180.0° |
| N1 | C1 | N | H17 | 64.4° | 180.0° |
| C2 | N1 | C1 | N4 | 0.2° | 0.0° |
| N1 | C2 | C3 | H8 | 180.0° | 180.0° |
| N1 | C2 | C3 | C17 | 1.4° | 0.0° |
| N1 | C2 | C3 | C4 | 179.1° | 180.0° |
| C1 | N4 | C17 | C3 | 0.2° | 0.1° |
| C1 | N4 | C17 | N2 | 177.9° | 179.9° |
| N4 | C1 | N | H17 | 116.5° | 0.1° |
| C2 | C3 | C17 | N4 | 0.8° | 0.1° |
| C2 | C3 | C17 | C4 | 177.9° | 180.0° |
| C2 | C3 | C17 | N2 | 176.9° | 180.0° |
| C2 | C3 | C4 | C5 | 178.3° | 179.9° |
| C2 | C3 | C4 | H7 | 1.7° | 0.0° |
| N4 | C17 | C3 | N2 | 177.6° | 180.0° |
| N4 | C17 | C3 | C4 | 178.6° | 179.9° |
| N4 | C17 | N2 | C13 | 0.5° | 0.0° |
| N4 | C17 | N2 | C12 | 179.9° | 180.0° |
| C17 | C3 | C4 | C5 | 0.6° | 0.1° |
| C3 | C17 | N2 | C13 | 177.2° | 179.9° |
| C3 | C17 | N2 | C12 | 2.4° | 0.0° |
| C17 | C3 | C4 | H7 | 179.4° | 180.0° |
| C17 | C3 | C2 | H8 | 178.6° | 180.0° |
| C4 | C3 | C17 | N2 | 1.0° | 0.0° |
| C3 | C4 | C5 | H7 | 180.0° | 179.9° |
| C3 | C4 | C5 | C12 | 1.0° | 0.2° |
| C3 | C4 | C5 | C6 | 178.9° | 180.0° |
| C4 | C3 | C2 | H8 | 0.9° | 0.0° |
| C17 | N2 | C13 | C12 | 179.6° | 180.0° |
| C17 | N2 | C12 | C5 | 1.9° | 0.0° |
| C17 | N2 | C13 | C14 | 77.8° | 90.0° |
| C17 | N2 | C12 | O | 179.4° | 180.0° |
| C17 | N2 | C13 | H9 | 161.5° | 30.0° |
| C17 | N2 | C13 | H10 | 43.0° | 150.0° |
| C4 | C5 | C12 | N2 | 0.2° | 0.1° |
| C4 | C5 | C12 | C6 | 180.0° | 179.9° |
| C4 | C5 | C12 | O | 178.8° | 179.9° |
| C4 | C5 | C6 | C11 | 81.8° | 105.1° |
| C4 | C5 | C6 | C7 | 98.4° | 74.9° |
| CL | C11 | C6 | C5 | 2.1° | 0.0° |
| CL | C11 | C6 | C10 | 177.2° | 179.5° |
| CL | C11 | C6 | C7 | 177.7° | 179.9° |
| CL | C11 | C10 | C9 | 179.5° | 179.8° |
| CL | C11 | C10 | H21 | 0.6° | 0.5° |
| C13 | N2 | C12 | C5 | 177.7° | 180.0° |
| N2 | C13 | C14 | H9 | 120.8° | 120.0° |
| N2 | C13 | C14 | H10 | 120.8° | 120.0° |
| C13 | N2 | C12 | O | 1.0° | 0.1° |
| N2 | C13 | C14 | C15 | 56.2° | 180.0° |
| N2 | C13 | H9 | H10 | 117.7° | 120.0° |
| N2 | C13 | C14 | H11 | 176.7° | 60.0° |
| N2 | C13 | C14 | H12 | 64.3° | 60.0° |
| N2 | C12 | C5 | O | 178.6° | 179.9° |
| N2 | C12 | C5 | C6 | 179.8° | 180.0° |
| C12 | N2 | C13 | C14 | 102.6° | 90.0° |
| C12 | N2 | C13 | H9 | 18.1° | 150.1° |
| C12 | N2 | C13 | H10 | 136.6° | 30.0° |
| C12 | C5 | C6 | C11 | 98.2° | 75.1° |
| C12 | C5 | C6 | C7 | 81.6° | 105.0° |
| C12 | C5 | C4 | H7 | 179.0° | 180.0° |
| C6 | C5 | C12 | O | 1.2° | 0.1° |
| C5 | C6 | C11 | C7 | 179.8° | 179.9° |
| C5 | C6 | C11 | C10 | 179.3° | 179.5° |
| C5 | C6 | C7 | C8 | 179.0° | 180.0° |
| C5 | C6 | C7 | H1 | 0.9° | 0.4° |
| C6 | C5 | C4 | H7 | 1.1° | 0.1° |
| C13 | C14 | C15 | H11 | 120.5° | 120.0° |
| C13 | C14 | C15 | H12 | 120.5° | 120.0° |
| C13 | C14 | C15 | C16 | 158.3° | 180.0° |
| C14 | C13 | H9 | H10 | 117.7° | 120.0° |
| C13 | C14 | H11 | H12 | 118.4° | 120.0° |
| C13 | C14 | C15 | H13 | 81.2° | 60.0° |
| C13 | C14 | C15 | H14 | 37.9° | 59.9° |
| C6 | C11 | C10 | C9 | 2.1° | 0.7° |
| C11 | C6 | C7 | C8 | 1.2° | 0.1° |
| C11 | C6 | C7 | H1 | 178.9° | 179.7° |
| C6 | C11 | C10 | H21 | 177.9° | 180.0° |
| C10 | C11 | C6 | C7 | 0.5° | 0.4° |
| C11 | C10 | C9 | H21 | 180.0° | 179.2° |
| C11 | C10 | C9 | C8 | 2.1° | 0.5° |
| C11 | C10 | C9 | H3 | 177.9° | 179.6° |
| C6 | C7 | C8 | H1 | 180.0° | 179.6° |
| C6 | C7 | C8 | C9 | 1.1° | 0.3° |
| C6 | C7 | C8 | H2 | 178.8° | 179.8° |
| C14 | C15 | C16 | H13 | 120.5° | 120.0° |
| C14 | C15 | C16 | H14 | 120.5° | 120.0° |
| C14 | C15 | C16 | N3 | 169.7° | 180.0° |
| C15 | C14 | C13 | H9 | 64.6° | 60.0° |
| C15 | C14 | C13 | H10 | 176.9° | 60.0° |
| C15 | C14 | H11 | H12 | 118.5° | 120.0° |
| C14 | C15 | H13 | H14 | 118.6° | 120.0° |
| C14 | C15 | C16 | H15 | 69.9° | 60.0° |
| C14 | C15 | C16 | H16 | 49.2° | 60.0° |
| C10 | C9 | C8 | C7 | 0.5° | 0.0° |
| C10 | C9 | C8 | H3 | 180.0° | 179.9° |
| C10 | C9 | C8 | H2 | 179.5° | 179.9° |
| C7 | C8 | C9 | H2 | 180.0° | 179.9° |
| C7 | C8 | C9 | H3 | 179.5° | 179.9° |
| C15 | C16 | N3 | H15 | 120.4° | 119.9° |
| C15 | C16 | N3 | H16 | 120.4° | 120.0° |
| C15 | C16 | N3 | H4 | 180.0° | 180.0° |
| C15 | C16 | N3 | H5 | 60.0° | 56.0° |
| C16 | C15 | C14 | H11 | 37.8° | 60.0° |
| C16 | C15 | C14 | H12 | 81.2° | 60.0° |
| C16 | C15 | H13 | H14 | 118.6° | 120.0° |
| C15 | C16 | H15 | H16 | 118.7° | 120.1° |
| C9 | C8 | C7 | H1 | 178.9° | 179.9° |
| C8 | C9 | C10 | H21 | 177.9° | 179.7° |
| C16 | N3 | H4 | H5 | 120.0° | 124.0° |
| N3 | C16 | C15 | H13 | 49.2° | 60.0° |
| N3 | C16 | C15 | H14 | 69.9° | 60.0° |
| N3 | C16 | H15 | H16 | 118.7° | 120.0° |
| H1 | C7 | C8 | H2 | 1.2° | 0.2° |
| H2 | C8 | C9 | H3 | 0.4° | 0.0° |
| H3 | C9 | C10 | H21 | 2.1° | 0.4° |
| H4 | N3 | C16 | H15 | 59.6° | 60.1° |
| H4 | N3 | C16 | H16 | 59.6° | 60.0° |
| H5 | N3 | C16 | H15 | 179.6° | 63.9° |
| H5 | N3 | C16 | H16 | 60.4° | 176.1° |
| H9 | C13 | C14 | H11 | 55.9° | 180.0° |
| H9 | C13 | C14 | H12 | 174.9° | 59.9° |
| H10 | C13 | C14 | H11 | 62.5° | 60.0° |
| H10 | C13 | C14 | H12 | 56.5° | 180.0° |
| H11 | C14 | C15 | H13 | 158.3° | 180.0° |
| H11 | C14 | C15 | H14 | 82.6° | 60.0° |
| H12 | C14 | C15 | H13 | 39.3° | 60.0° |
| H12 | C14 | C15 | H14 | 158.3° | 180.0° |
| H13 | C15 | C16 | H15 | 169.6° | 60.0° |
| H13 | C15 | C16 | H16 | 71.2° | 180.0° |
| H14 | C15 | C16 | H15 | 50.6° | 180.0° |
| H14 | C15 | C16 | H16 | 169.7° | 60.0° |
| H17 | N | C | H18 | 58.1° | 120.0° |
| H17 | N | C | H19 | 61.9° | 120.0° |
| H17 | N | C | H20 | 178.1° | 0.0° |
| H18 | C | H19 | H20 | 120.0° | 120.1° |
