03G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.25Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.39Å | 1.45Å | Aromatic |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | N1 | sing | 1.40Å | 1.47Å | |
| C4 | C5 | sing | 1.39Å | 1.42Å | Aromatic |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | C5 | doub | 1.38Å | 1.31Å | Aromatic |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| N1 | C7 | sing | 1.35Å | 1.43Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| C7 | C8 | sing | 1.49Å | 1.51Å | |
| C7 | O2 | doub | 1.21Å | 1.21Å | |
| CL1 | C1 | sing | 1.74Å | 1.82Å | |
| C8 | N2 | sing | 1.35Å | 1.34Å | |
| N2 | C9 | sing | 1.47Å | 1.21Å | |
| N2 | H6 | sing | 0.97Å | 1.00Å | |
| C9 | C13 | sing | 1.53Å | 1.65Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | C9 | sing | 1.53Å | 1.75Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | C10 | sing | 1.53Å | 1.37Å | |
| C11 | N3 | sing | 1.45Å | 1.57Å | |
| N3 | C12 | sing | 1.45Å | 1.58Å | |
| N3 | H10 | sing | 1.01Å | 1.00Å | |
| C12 | C13 | sing | 1.53Å | 1.50Å | |
| C12 | C16 | sing | 1.53Å | 1.52Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | C11 | sing | 1.54Å | 1.63Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | C11 | sing | 1.53Å | 1.48Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | C12 | sing | 1.55Å | 1.65Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å | |
| C17 | H23 | sing | 1.09Å | 1.10Å | |
| C17 | H24 | sing | 1.09Å | 1.10Å | |
| O1 | C8 | doub | 1.21Å | 1.22Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | C2 | 121.3° | 120.1° |
| C1 | C6 | C5 | 118.9° | 120.0° |
| C1 | C6 | H4 | 120.6° | 120.0° |
| C6 | C1 | CL1 | 119.0° | 119.9° |
| C1 | C2 | C3 | 120.3° | 120.1° |
| C1 | C2 | H1 | 119.9° | 120.0° |
| C2 | C1 | CL1 | 119.7° | 120.0° |
| C3 | C2 | H1 | 119.8° | 120.0° |
| C2 | C3 | C4 | 120.7° | 119.9° |
| C2 | C3 | H2 | 119.7° | 120.1° |
| C4 | C3 | H2 | 119.7° | 120.0° |
| C3 | C4 | N1 | 119.4° | 120.1° |
| C3 | C4 | C5 | 118.8° | 119.9° |
| N1 | C4 | C5 | 121.8° | 120.0° |
| C4 | N1 | C7 | 124.7° | 120.0° |
| C4 | N1 | H5 | 117.6° | 120.0° |
| C4 | C5 | H3 | 120.0° | 120.1° |
| C4 | C5 | C6 | 120.0° | 119.9° |
| H3 | C5 | C6 | 120.0° | 120.0° |
| C5 | C6 | H4 | 120.5° | 120.0° |
| C7 | N1 | H5 | 117.6° | 120.0° |
| N1 | C7 | C8 | 116.3° | 120.0° |
| N1 | C7 | O2 | 124.7° | 120.0° |
| C8 | C7 | O2 | 119.0° | 120.0° |
| C7 | C8 | N2 | 114.8° | 120.0° |
| C7 | C8 | O1 | 121.2° | 120.0° |
| C8 | N2 | C9 | 121.3° | 120.0° |
| C8 | N2 | H6 | 119.4° | 120.0° |
| N2 | C8 | O1 | 124.0° | 120.0° |
| C9 | N2 | H6 | 119.4° | 120.0° |
| N2 | C9 | C13 | 114.8° | 109.3° |
| N2 | C9 | H7 | 111.7° | 108.9° |
| N2 | C9 | C10 | 109.0° | 109.1° |
| C13 | C9 | H7 | 105.8° | 110.5° |
| C13 | C9 | C10 | 110.2° | 108.5° |
| C9 | C13 | C12 | 116.3° | 110.8° |
| C9 | C13 | H11 | 107.7° | 109.3° |
| C9 | C13 | H12 | 107.7° | 109.3° |
| H7 | C9 | C10 | 104.8° | 110.5° |
| C9 | C10 | H8 | 106.9° | 109.5° |
| C9 | C10 | H9 | 106.9° | 109.5° |
| C9 | C10 | C11 | 119.5° | 109.7° |
| H8 | C10 | H9 | 109.5° | 109.3° |
| H8 | C10 | C11 | 106.9° | 109.4° |
| H9 | C10 | C11 | 106.9° | 109.4° |
| C10 | C11 | N3 | 111.7° | 111.7° |
| C10 | C11 | C14 | 108.0° | 107.4° |
| C10 | C11 | C15 | 108.4° | 110.1° |
| C11 | N3 | C12 | 117.8° | 119.2° |
| C11 | N3 | H10 | 107.4° | 112.3° |
| N3 | C11 | C14 | 110.3° | 108.0° |
| N3 | C11 | C15 | 114.3° | 112.0° |
| C12 | N3 | H10 | 107.4° | 112.3° |
| N3 | C12 | C13 | 110.2° | 112.8° |
| N3 | C12 | C16 | 111.7° | 111.6° |
| N3 | C12 | C17 | 111.6° | 107.9° |
| C13 | C12 | C16 | 110.1° | 109.8° |
| C12 | C13 | H11 | 107.7° | 109.4° |
| C12 | C13 | H12 | 107.7° | 109.4° |
| C13 | C12 | C17 | 108.0° | 107.4° |
| C12 | C16 | H19 | 109.5° | 109.5° |
| C12 | C16 | H20 | 109.5° | 109.5° |
| C12 | C16 | H21 | 109.5° | 109.5° |
| C16 | C12 | C17 | 105.0° | 107.1° |
| H11 | C13 | H12 | 109.5° | 108.6° |
| C11 | C14 | H13 | 109.5° | 109.4° |
| C11 | C14 | H14 | 109.4° | 109.5° |
| C11 | C14 | H15 | 109.5° | 109.5° |
| C14 | C11 | C15 | 103.6° | 107.4° |
| H13 | C14 | H14 | 109.5° | 109.5° |
| H13 | C14 | H15 | 109.5° | 109.5° |
| H14 | C14 | H15 | 109.5° | 109.4° |
| C11 | C15 | H16 | 109.5° | 109.5° |
| C11 | C15 | H17 | 109.5° | 109.5° |
| C11 | C15 | H18 | 109.5° | 109.5° |
| H16 | C15 | H17 | 109.5° | 109.5° |
| H16 | C15 | H18 | 109.5° | 109.5° |
| H17 | C15 | H18 | 109.5° | 109.5° |
| H19 | C16 | H20 | 109.5° | 109.5° |
| H19 | C16 | H21 | 109.5° | 109.5° |
| H20 | C16 | H21 | 109.4° | 109.5° |
| C12 | C17 | H22 | 109.5° | 109.5° |
| C12 | C17 | H23 | 109.5° | 109.5° |
| C12 | C17 | H24 | 109.5° | 109.5° |
| H22 | C17 | H23 | 109.4° | 109.5° |
| H22 | C17 | H24 | 109.5° | 109.4° |
| H23 | C17 | H24 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | C2 | CL1 | 179.9° | 179.8° |
| C6 | C1 | C2 | C3 | 0.1° | 0.1° |
| C6 | C1 | C2 | H1 | 179.9° | 179.9° |
| C1 | C6 | C5 | C4 | 0.7° | 0.0° |
| C1 | C6 | C5 | H3 | 179.3° | 180.0° |
| C1 | C6 | C5 | H4 | 180.0° | 179.9° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.7° | 0.1° |
| C1 | C2 | C3 | H2 | 179.3° | 180.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.1° |
| C2 | C1 | C6 | H4 | 179.9° | 180.0° |
| C2 | C3 | C4 | H2 | 180.0° | 179.9° |
| C2 | C3 | C4 | N1 | 178.6° | 180.0° |
| C2 | C3 | C4 | C5 | 1.5° | 0.1° |
| C3 | C2 | C1 | CL1 | 180.0° | 179.7° |
| H1 | C2 | C3 | C4 | 179.3° | 179.9° |
| H1 | C2 | C3 | H2 | 0.7° | 0.0° |
| H1 | C2 | C1 | CL1 | 0.0° | 0.2° |
| C3 | C4 | N1 | C5 | 177.0° | 180.0° |
| C3 | C4 | C5 | H3 | 178.5° | 180.0° |
| C3 | C4 | C5 | C6 | 1.5° | 0.0° |
| C3 | C4 | N1 | C7 | 166.6° | 33.4° |
| C3 | C4 | N1 | H5 | 13.4° | 146.7° |
| H2 | C3 | C4 | N1 | 1.4° | 0.1° |
| H2 | C3 | C4 | C5 | 178.5° | 179.9° |
| N1 | C4 | C5 | H3 | 1.5° | 0.0° |
| N1 | C4 | C5 | C6 | 178.5° | 180.0° |
| C4 | N1 | C7 | H5 | 180.0° | 179.9° |
| C4 | N1 | C7 | C8 | 177.8° | 174.7° |
| C4 | N1 | C7 | O2 | 3.4° | 5.2° |
| C4 | C5 | H3 | C6 | 180.0° | 180.0° |
| C4 | C5 | C6 | H4 | 179.3° | 180.0° |
| C5 | C4 | N1 | C7 | 10.4° | 146.6° |
| C5 | C4 | N1 | H5 | 169.6° | 33.3° |
| H3 | C5 | C6 | H4 | 0.7° | 0.0° |
| C5 | C6 | C1 | CL1 | 180.0° | 179.8° |
| H4 | C6 | C1 | CL1 | 0.0° | 0.2° |
| N1 | C7 | C8 | O2 | 178.9° | 179.9° |
| N1 | C7 | C8 | N2 | 178.6° | 180.0° |
| N1 | C7 | C8 | O1 | 0.6° | 0.0° |
| H5 | N1 | C7 | C8 | 2.2° | 5.3° |
| H5 | N1 | C7 | O2 | 176.6° | 174.7° |
| C7 | C8 | N2 | O1 | 179.2° | 180.0° |
| C7 | C8 | N2 | C9 | 177.9° | 180.0° |
| C7 | C8 | N2 | H6 | 2.1° | 0.0° |
| O2 | C7 | C8 | N2 | 0.3° | 0.0° |
| O2 | C7 | C8 | O1 | 179.5° | 180.0° |
| C8 | N2 | C9 | H6 | 180.0° | 179.9° |
| C8 | N2 | C9 | C13 | 167.2° | 155.0° |
| C8 | N2 | C9 | H7 | 46.8° | 34.2° |
| C8 | N2 | C9 | C10 | 68.5° | 86.5° |
| N2 | C9 | C13 | H7 | 123.6° | 119.8° |
| N2 | C9 | C13 | C10 | 123.6° | 118.9° |
| N2 | C9 | H7 | C10 | 117.9° | 119.8° |
| N2 | C9 | C10 | H8 | 47.4° | 59.9° |
| N2 | C9 | C10 | H9 | 69.7° | 59.9° |
| N2 | C9 | C10 | C11 | 168.8° | 180.0° |
| N2 | C9 | C13 | C12 | 147.5° | 177.7° |
| N2 | C9 | C13 | H11 | 91.5° | 61.6° |
| N2 | C9 | C13 | H12 | 26.5° | 57.2° |
| C9 | N2 | C8 | O1 | 2.9° | 0.0° |
| H6 | N2 | C9 | C13 | 12.7° | 24.9° |
| H6 | N2 | C9 | H7 | 133.2° | 145.7° |
| H6 | N2 | C9 | C10 | 111.5° | 93.6° |
| H6 | N2 | C8 | O1 | 177.1° | 180.0° |
| C13 | C9 | H7 | C10 | 116.5° | 120.1° |
| C13 | C9 | C10 | H8 | 79.5° | 59.1° |
| C13 | C9 | C10 | H9 | 163.4° | 178.9° |
| C13 | C9 | C10 | C11 | 41.9° | 61.1° |
| C9 | C13 | C12 | N3 | 20.1° | 49.0° |
| C9 | C13 | C12 | H11 | 121.0° | 120.6° |
| C9 | C13 | C12 | H12 | 121.0° | 120.5° |
| C9 | C13 | C12 | C16 | 143.8° | 76.2° |
| C9 | C13 | H11 | H12 | 116.9° | 119.2° |
| C9 | C13 | C12 | C17 | 102.1° | 167.7° |
| H7 | C9 | C10 | H8 | 167.1° | 179.6° |
| H7 | C9 | C10 | H9 | 50.0° | 59.8° |
| H7 | C9 | C10 | C11 | 71.5° | 60.2° |
| H7 | C9 | C13 | C12 | 88.9° | 62.4° |
| H7 | C9 | C13 | H11 | 32.1° | 58.2° |
| H7 | C9 | C13 | H12 | 150.1° | 177.0° |
| C9 | C10 | H8 | H9 | 115.5° | 120.0° |
| C9 | C10 | H8 | C11 | 129.1° | 120.3° |
| C9 | C10 | H9 | C11 | 129.1° | 120.3° |
| C9 | C10 | C11 | N3 | 7.9° | 53.3° |
| C10 | C9 | C13 | C12 | 23.9° | 58.9° |
| C10 | C9 | C13 | H11 | 144.9° | 179.5° |
| C10 | C9 | C13 | H12 | 97.1° | 61.7° |
| C9 | C10 | C11 | C14 | 129.4° | 171.5° |
| C9 | C10 | C11 | C15 | 118.9° | 71.8° |
| H8 | C10 | H9 | C11 | 115.5° | 119.8° |
| H8 | C10 | C11 | N3 | 113.5° | 66.9° |
| H8 | C10 | C11 | C14 | 8.0° | 51.3° |
| H8 | C10 | C11 | C15 | 119.7° | 168.0° |
| H9 | C10 | C11 | N3 | 129.3° | 173.4° |
| H9 | C10 | C11 | C14 | 109.2° | 68.4° |
| H9 | C10 | C11 | C15 | 2.5° | 48.3° |
| C10 | C11 | N3 | C14 | 120.1° | 117.9° |
| C10 | C11 | N3 | C15 | 123.6° | 124.0° |
| C10 | C11 | N3 | C12 | 45.1° | 45.6° |
| C10 | C11 | N3 | H10 | 166.3° | 88.7° |
| C10 | C11 | C14 | C15 | 114.9° | 118.4° |
| C10 | C11 | C14 | H13 | 180.0° | 60.0° |
| C10 | C11 | C14 | H14 | 60.0° | 180.0° |
| C10 | C11 | C14 | H15 | 60.0° | 60.0° |
| C10 | C11 | C15 | H16 | 180.0° | 60.0° |
| C10 | C11 | C15 | H17 | 60.0° | 180.0° |
| C10 | C11 | C15 | H18 | 60.0° | 60.0° |
| C11 | N3 | C12 | H10 | 121.2° | 134.3° |
| C11 | N3 | C12 | C13 | 61.4° | 43.4° |
| C11 | N3 | C12 | C16 | 175.9° | 80.7° |
| N3 | C11 | C14 | C15 | 122.8° | 121.0° |
| N3 | C11 | C14 | H13 | 57.6° | 179.4° |
| N3 | C11 | C14 | H14 | 62.4° | 59.4° |
| N3 | C11 | C14 | H15 | 177.6° | 60.6° |
| N3 | C11 | C15 | H16 | 54.6° | 64.9° |
| N3 | C11 | C15 | H17 | 174.6° | 55.1° |
| N3 | C11 | C15 | H18 | 65.4° | 175.1° |
| C11 | N3 | C12 | C17 | 58.6° | 161.8° |
| N3 | C12 | C13 | C16 | 123.7° | 125.1° |
| N3 | C12 | C13 | C17 | 122.2° | 118.7° |
| N3 | C12 | C16 | C17 | 121.2° | 117.9° |
| N3 | C12 | C13 | H11 | 100.9° | 169.6° |
| N3 | C12 | C13 | H12 | 141.1° | 71.6° |
| C12 | N3 | C11 | C14 | 75.1° | 163.5° |
| C12 | N3 | C11 | C15 | 168.7° | 78.4° |
| N3 | C12 | C16 | H19 | 180.0° | 60.0° |
| N3 | C12 | C16 | H20 | 60.0° | 180.0° |
| N3 | C12 | C16 | H21 | 60.0° | 60.0° |
| N3 | C12 | C17 | H22 | 180.0° | 60.0° |
| N3 | C12 | C17 | H23 | 60.0° | 180.0° |
| N3 | C12 | C17 | H24 | 60.0° | 60.0° |
| H10 | N3 | C12 | C13 | 177.3° | 90.9° |
| H10 | N3 | C12 | C16 | 54.6° | 145.0° |
| H10 | N3 | C11 | C14 | 46.1° | 29.2° |
| H10 | N3 | C11 | C15 | 70.1° | 147.3° |
| H10 | N3 | C12 | C17 | 62.6° | 27.5° |
| C13 | C12 | C16 | C17 | 116.0° | 116.3° |
| C12 | C13 | H11 | H12 | 116.9° | 119.3° |
| C13 | C12 | C16 | H19 | 57.2° | 65.8° |
| C13 | C12 | C16 | H20 | 177.2° | 54.2° |
| C13 | C12 | C16 | H21 | 62.8° | 174.2° |
| C13 | C12 | C17 | H22 | 58.7° | 178.2° |
| C13 | C12 | C17 | H23 | 61.3° | 58.1° |
| C13 | C12 | C17 | H24 | 178.7° | 61.9° |
| C16 | C12 | C13 | H11 | 22.8° | 44.4° |
| C16 | C12 | C13 | H12 | 95.2° | 163.3° |
| C12 | C16 | H19 | H20 | 120.0° | 120.0° |
| C12 | C16 | H19 | H21 | 120.0° | 120.0° |
| C12 | C16 | H20 | H21 | 120.0° | 120.0° |
| C16 | C12 | C17 | H22 | 58.8° | 60.3° |
| C16 | C12 | C17 | H23 | 178.8° | 59.7° |
| C16 | C12 | C17 | H24 | 61.2° | 179.7° |
| H11 | C13 | C12 | C17 | 136.9° | 71.7° |
| H12 | C13 | C12 | C17 | 18.9° | 47.2° |
| C11 | C14 | H13 | H14 | 120.0° | 120.0° |
| C11 | C14 | H13 | H15 | 120.0° | 120.0° |
| C11 | C14 | H14 | H15 | 120.0° | 120.0° |
| C14 | C11 | C15 | H16 | 65.4° | 176.7° |
| C14 | C11 | C15 | H17 | 54.6° | 63.3° |
| C14 | C11 | C15 | H18 | 174.6° | 56.7° |
| H13 | C14 | H14 | H15 | 120.0° | 120.0° |
| H13 | C14 | C11 | C15 | 65.1° | 58.4° |
| H14 | C14 | C11 | C15 | 174.9° | 61.6° |
| H15 | C14 | C11 | C15 | 54.9° | 178.4° |
| C11 | C15 | H16 | H17 | 120.0° | 120.0° |
| C11 | C15 | H16 | H18 | 120.0° | 120.0° |
| C11 | C15 | H17 | H18 | 120.0° | 120.0° |
| H16 | C15 | H17 | H18 | 120.0° | 120.0° |
| H19 | C16 | H20 | H21 | 120.0° | 120.0° |
| H19 | C16 | C12 | C17 | 58.8° | 177.9° |
| H20 | C16 | C12 | C17 | 61.2° | 62.1° |
| H21 | C16 | C12 | C17 | 178.8° | 57.9° |
| C12 | C17 | H22 | H23 | 120.0° | 120.0° |
| C12 | C17 | H22 | H24 | 120.0° | 120.0° |
| C12 | C17 | H23 | H24 | 120.0° | 120.0° |
| H22 | C17 | H23 | H24 | 120.0° | 120.0° |
