3BQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C10 | doub | 1.33Å | 1.34Å | Aromatic |
| N3 | C9 | sing | 1.31Å | 1.33Å | Aromatic |
| C10 | C11 | sing | 1.36Å | 1.36Å | Aromatic |
| C9 | C8 | doub | 1.40Å | 1.42Å | Aromatic |
| C11 | C12 | doub | 1.41Å | 1.41Å | Aromatic |
| C8 | C12 | sing | 1.42Å | 1.41Å | Aromatic |
| C8 | C7 | sing | 1.41Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.41Å | Aromatic |
| C7 | C6 | doub | 1.36Å | 1.36Å | Aromatic |
| C13 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | N2 | sing | 1.40Å | 1.41Å | |
| O | C4 | doub | 1.22Å | 1.23Å | |
| N2 | C4 | sing | 1.35Å | 1.37Å | |
| C4 | N1 | sing | 1.35Å | 1.34Å | |
| N1 | C3 | sing | 1.46Å | 1.46Å | |
| C3 | C2 | sing | 1.53Å | 1.51Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C14 | C1 | sing | 1.53Å | 1.54Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C1 | C18 | sing | 1.53Å | 1.54Å | |
| C1 | C | sing | 1.53Å | 1.54Å | |
| C15 | C16 | sing | 1.53Å | 1.51Å | |
| C18 | C17 | sing | 1.53Å | 1.52Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| N | C | sing | 1.47Å | 1.45Å | |
| N2 | H1 | sing | 0.97Å | 1.00Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| N | H15 | sing | 1.01Å | 1.00Å | |
| N | H16 | sing | 1.01Å | 1.00Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C16 | H22 | sing | 1.09Å | 1.10Å | |
| C16 | H23 | sing | 1.09Å | 1.10Å | |
| C15 | H24 | sing | 1.09Å | 1.10Å | |
| C15 | H25 | sing | 1.09Å | 1.10Å | |
| C14 | H26 | sing | 1.09Å | 1.10Å | |
| C14 | H27 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | N3 | C9 | 117.5° | 122.8° |
| N3 | C10 | C11 | 124.3° | 121.8° |
| N3 | C10 | H4 | 117.9° | 119.1° |
| N3 | C9 | C8 | 124.1° | 119.9° |
| N3 | C9 | H5 | 118.0° | 120.0° |
| C10 | C11 | C12 | 119.2° | 118.7° |
| C10 | C11 | H3 | 120.4° | 120.7° |
| C11 | C10 | H4 | 117.9° | 119.1° |
| C9 | C8 | C12 | 116.9° | 118.6° |
| C9 | C8 | C7 | 124.2° | 121.9° |
| C8 | C9 | H5 | 118.0° | 120.1° |
| C11 | C12 | C8 | 118.1° | 118.2° |
| C11 | C12 | C13 | 123.0° | 122.1° |
| C12 | C11 | H3 | 120.4° | 120.6° |
| C12 | C8 | C7 | 118.9° | 119.5° |
| C8 | C12 | C13 | 118.9° | 119.7° |
| C8 | C7 | C6 | 121.0° | 119.7° |
| C8 | C7 | H6 | 119.5° | 120.1° |
| C12 | C13 | C5 | 120.7° | 119.3° |
| C12 | C13 | H2 | 119.6° | 120.3° |
| C7 | C6 | C5 | 120.6° | 121.0° |
| C6 | C7 | H6 | 119.5° | 120.2° |
| C7 | C6 | H7 | 119.7° | 119.4° |
| C13 | C5 | C6 | 119.9° | 120.8° |
| C13 | C5 | N2 | 123.3° | 119.6° |
| C5 | C13 | H2 | 119.7° | 120.4° |
| C6 | C5 | N2 | 116.7° | 119.7° |
| C5 | C6 | H7 | 119.7° | 119.5° |
| C5 | N2 | C4 | 128.7° | 119.9° |
| C5 | N2 | H1 | 115.6° | 120.1° |
| O | C4 | N2 | 123.9° | 120.0° |
| O | C4 | N1 | 122.8° | 120.0° |
| N2 | C4 | N1 | 113.3° | 120.0° |
| C4 | N2 | H1 | 115.7° | 120.0° |
| C4 | N1 | C3 | 123.1° | 120.0° |
| C4 | N1 | H8 | 118.5° | 120.0° |
| N1 | C3 | C2 | 108.1° | 109.5° |
| C3 | N1 | H8 | 118.5° | 120.0° |
| N1 | C3 | H9 | 109.8° | 109.4° |
| N1 | C3 | H10 | 109.8° | 109.5° |
| C3 | C2 | C1 | 116.5° | 109.5° |
| C2 | C3 | H9 | 109.8° | 109.5° |
| C2 | C3 | H10 | 109.8° | 109.5° |
| C3 | C2 | H11 | 107.7° | 109.5° |
| C3 | C2 | H12 | 107.7° | 109.5° |
| C2 | C1 | C14 | 112.3° | 109.5° |
| C2 | C1 | C18 | 108.5° | 109.5° |
| C2 | C1 | C | 111.8° | 109.5° |
| C1 | C2 | H11 | 107.7° | 109.4° |
| C1 | C2 | H12 | 107.7° | 109.5° |
| C1 | C14 | C15 | 113.5° | 109.5° |
| C14 | C1 | C18 | 109.0° | 109.4° |
| C14 | C1 | C | 106.9° | 109.5° |
| C1 | C14 | H26 | 108.5° | 109.4° |
| C1 | C14 | H27 | 108.5° | 109.5° |
| C14 | C15 | C16 | 111.1° | 109.5° |
| C14 | C15 | H24 | 109.1° | 109.5° |
| C14 | C15 | H25 | 109.1° | 109.5° |
| C15 | C14 | H26 | 108.5° | 109.5° |
| C15 | C14 | H27 | 108.4° | 109.5° |
| C18 | C1 | C | 108.3° | 109.5° |
| C1 | C18 | C17 | 113.6° | 109.5° |
| C1 | C18 | H18 | 108.5° | 109.5° |
| C1 | C18 | H19 | 108.4° | 109.5° |
| C1 | C | N | 114.1° | 109.5° |
| C1 | C | H13 | 108.3° | 109.4° |
| C1 | C | H14 | 108.3° | 109.4° |
| C15 | C16 | C17 | 111.2° | 109.5° |
| C15 | C16 | H22 | 109.0° | 109.4° |
| C15 | C16 | H23 | 109.0° | 109.5° |
| C16 | C15 | H24 | 109.1° | 109.5° |
| C16 | C15 | H25 | 109.1° | 109.4° |
| C18 | C17 | C16 | 111.2° | 109.5° |
| C17 | C18 | H18 | 108.4° | 109.4° |
| C17 | C18 | H19 | 108.5° | 109.5° |
| C18 | C17 | H20 | 109.0° | 109.4° |
| C18 | C17 | H21 | 109.0° | 109.5° |
| C16 | C17 | H20 | 109.1° | 109.5° |
| C16 | C17 | H21 | 109.0° | 109.4° |
| C17 | C16 | H22 | 109.0° | 109.5° |
| C17 | C16 | H23 | 109.0° | 109.5° |
| N | C | H13 | 108.3° | 109.5° |
| N | C | H14 | 108.3° | 109.5° |
| C | N | H15 | 109.5° | 111.0° |
| C | N | H16 | 109.4° | 111.0° |
| H9 | C3 | H10 | 109.5° | 109.4° |
| H11 | C2 | H12 | 109.5° | 109.4° |
| H13 | C | H14 | 109.5° | 109.5° |
| H15 | N | H16 | 109.5° | 111.0° |
| H18 | C18 | H19 | 109.5° | 109.5° |
| H20 | C17 | H21 | 109.5° | 109.5° |
| H22 | C16 | H23 | 109.5° | 109.5° |
| H24 | C15 | H25 | 109.5° | 109.5° |
| H26 | C14 | H27 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C10 | C11 | H4 | 180.0° | 180.0° |
| C10 | N3 | C9 | C8 | 0.3° | 0.0° |
| N3 | C10 | C11 | C12 | 0.5° | 0.0° |
| N3 | C10 | C11 | H3 | 179.5° | 180.0° |
| C10 | N3 | C9 | H5 | 179.7° | 180.0° |
| C9 | N3 | C10 | C11 | 0.5° | 0.0° |
| N3 | C9 | C8 | H5 | 180.0° | 179.9° |
| N3 | C9 | C8 | C12 | 1.0° | 0.0° |
| N3 | C9 | C8 | C7 | 179.9° | 180.0° |
| C9 | N3 | C10 | H4 | 179.5° | 179.9° |
| C10 | C11 | C12 | H3 | 180.0° | 180.0° |
| C10 | C11 | C12 | C8 | 0.2° | 0.0° |
| C10 | C11 | C12 | C13 | 179.5° | 180.0° |
| C9 | C8 | C12 | C11 | 0.9° | 0.0° |
| C9 | C8 | C12 | C7 | 179.0° | 180.0° |
| C9 | C8 | C12 | C13 | 178.8° | 180.0° |
| C9 | C8 | C7 | C6 | 178.9° | 179.8° |
| C9 | C8 | C7 | H6 | 1.1° | 0.1° |
| C11 | C12 | C8 | C13 | 179.7° | 179.9° |
| C11 | C12 | C8 | C7 | 179.9° | 180.0° |
| C11 | C12 | C13 | C5 | 179.9° | 180.0° |
| C11 | C12 | C13 | H2 | 0.0° | 0.1° |
| C12 | C11 | C10 | H4 | 179.5° | 179.9° |
| C12 | C8 | C7 | C6 | 0.0° | 0.2° |
| C8 | C12 | C13 | C5 | 0.3° | 0.1° |
| C8 | C12 | C13 | H2 | 179.7° | 180.0° |
| C8 | C12 | C11 | H3 | 179.8° | 180.0° |
| C12 | C8 | C9 | H5 | 179.0° | 180.0° |
| C12 | C8 | C7 | H6 | 180.0° | 180.0° |
| C7 | C8 | C12 | C13 | 0.2° | 0.1° |
| C8 | C7 | C6 | H6 | 180.0° | 179.8° |
| C8 | C7 | C6 | C5 | 0.1° | 0.5° |
| C7 | C8 | C9 | H5 | 0.1° | 0.1° |
| C8 | C7 | C6 | H7 | 179.9° | 180.0° |
| C12 | C13 | C5 | H2 | 180.0° | 179.9° |
| C12 | C13 | C5 | C6 | 0.2° | 0.2° |
| C12 | C13 | C5 | N2 | 175.7° | 179.9° |
| C13 | C12 | C11 | H3 | 0.5° | 0.1° |
| C7 | C6 | C5 | C13 | 0.0° | 0.5° |
| C7 | C6 | C5 | H7 | 180.0° | 179.6° |
| C7 | C6 | C5 | N2 | 176.2° | 179.8° |
| C13 | C5 | C6 | N2 | 176.2° | 179.8° |
| C13 | C5 | N2 | C4 | 5.3° | 146.7° |
| C13 | C5 | N2 | H1 | 174.7° | 33.4° |
| C13 | C5 | C6 | H7 | 180.0° | 180.0° |
| C6 | C5 | N2 | C4 | 170.8° | 33.5° |
| C6 | C5 | N2 | H1 | 9.2° | 146.4° |
| C6 | C5 | C13 | H2 | 179.8° | 179.8° |
| C5 | C6 | C7 | H6 | 179.9° | 179.7° |
| C5 | N2 | C4 | O | 17.5° | 5.2° |
| C5 | N2 | C4 | H1 | 180.0° | 179.9° |
| C5 | N2 | C4 | N1 | 163.4° | 175.1° |
| N2 | C5 | C13 | H2 | 4.3° | 0.0° |
| N2 | C5 | C6 | H7 | 3.8° | 0.2° |
| O | C4 | N2 | N1 | 179.1° | 179.6° |
| O | C4 | N1 | C3 | 18.7° | 0.1° |
| O | C4 | N2 | H1 | 162.5° | 174.8° |
| O | C4 | N1 | H8 | 161.3° | 180.0° |
| N2 | C4 | N1 | C3 | 160.4° | 179.7° |
| N2 | C4 | N1 | H8 | 19.6° | 0.3° |
| C4 | N1 | C3 | H8 | 180.0° | 179.9° |
| C4 | N1 | C3 | C2 | 127.4° | 180.0° |
| N1 | C4 | N2 | H1 | 16.6° | 4.8° |
| C4 | N1 | C3 | H9 | 112.8° | 60.0° |
| C4 | N1 | C3 | H10 | 7.6° | 59.9° |
| N1 | C3 | C2 | H9 | 119.8° | 120.0° |
| N1 | C3 | C2 | H10 | 119.8° | 120.1° |
| N1 | C3 | C2 | C1 | 179.3° | 178.9° |
| N1 | C3 | H9 | H10 | 120.6° | 120.0° |
| N1 | C3 | C2 | H11 | 59.7° | 61.1° |
| N1 | C3 | C2 | H12 | 58.3° | 58.9° |
| C3 | C2 | C1 | H11 | 121.0° | 120.0° |
| C3 | C2 | C1 | H12 | 121.0° | 120.1° |
| C3 | C2 | C1 | C14 | 31.0° | 60.4° |
| C3 | C2 | C1 | C18 | 151.5° | 59.6° |
| C3 | C2 | C1 | C | 89.1° | 179.6° |
| C2 | C3 | N1 | H8 | 52.6° | 0.1° |
| C2 | C3 | H9 | H10 | 120.7° | 120.0° |
| C3 | C2 | H11 | H12 | 116.8° | 120.0° |
| C2 | C1 | C14 | C18 | 120.3° | 120.0° |
| C2 | C1 | C14 | C | 122.9° | 120.0° |
| C2 | C1 | C14 | C15 | 172.7° | 180.0° |
| C2 | C1 | C18 | C | 121.5° | 120.1° |
| C2 | C1 | C18 | C17 | 174.7° | 180.0° |
| C2 | C1 | C | N | 108.4° | 64.3° |
| C1 | C2 | C3 | H9 | 59.5° | 59.0° |
| C1 | C2 | C3 | H10 | 60.9° | 61.0° |
| C1 | C2 | H11 | H12 | 116.8° | 120.0° |
| C2 | C1 | C | H13 | 131.0° | 175.7° |
| C2 | C1 | C | H14 | 12.3° | 55.8° |
| C2 | C1 | C18 | H18 | 54.1° | 60.0° |
| C2 | C1 | C18 | H19 | 64.6° | 60.1° |
| C2 | C1 | C14 | H26 | 66.7° | 60.0° |
| C2 | C1 | C14 | H27 | 52.1° | 59.9° |
| C1 | C14 | C15 | H26 | 120.6° | 120.0° |
| C1 | C14 | C15 | H27 | 120.6° | 120.1° |
| C14 | C1 | C18 | C | 115.9° | 120.0° |
| C1 | C14 | C15 | C16 | 55.4° | 60.0° |
| C14 | C1 | C18 | C17 | 52.2° | 60.0° |
| C14 | C1 | C | N | 14.8° | 55.7° |
| C14 | C1 | C2 | H11 | 90.0° | 179.6° |
| C14 | C1 | C2 | H12 | 152.0° | 59.7° |
| C14 | C1 | C | H13 | 105.8° | 64.3° |
| C14 | C1 | C | H14 | 135.5° | 175.8° |
| C14 | C1 | C18 | H18 | 68.4° | 60.0° |
| C14 | C1 | C18 | H19 | 172.8° | 180.0° |
| C1 | C14 | C15 | H24 | 64.9° | 180.0° |
| C1 | C14 | C15 | H25 | 175.6° | 59.9° |
| C1 | C14 | H26 | H27 | 118.2° | 120.0° |
| C15 | C14 | C1 | C18 | 52.4° | 60.0° |
| C15 | C14 | C1 | C | 64.4° | 60.0° |
| C14 | C15 | C16 | H24 | 120.3° | 120.1° |
| C14 | C15 | C16 | H25 | 120.2° | 120.0° |
| C14 | C15 | C16 | C17 | 55.8° | 60.0° |
| C14 | C15 | C16 | H22 | 176.0° | 60.0° |
| C14 | C15 | C16 | H23 | 64.5° | 180.0° |
| C14 | C15 | H24 | H25 | 119.3° | 120.0° |
| C15 | C14 | H26 | H27 | 118.1° | 120.0° |
| C1 | C18 | C17 | H18 | 120.6° | 120.0° |
| C1 | C18 | C17 | H19 | 120.6° | 120.0° |
| C1 | C18 | C17 | C16 | 54.9° | 60.0° |
| C18 | C1 | C | N | 132.1° | 175.7° |
| C18 | C1 | C2 | H11 | 30.5° | 60.4° |
| C18 | C1 | C2 | H12 | 87.4° | 179.7° |
| C18 | C1 | C | H13 | 11.5° | 55.7° |
| C18 | C1 | C | H14 | 107.2° | 64.2° |
| C1 | C18 | H18 | H19 | 118.1° | 120.0° |
| C1 | C18 | C17 | H20 | 175.2° | 180.0° |
| C1 | C18 | C17 | H21 | 65.3° | 60.0° |
| C18 | C1 | C14 | H26 | 173.0° | 180.0° |
| C18 | C1 | C14 | H27 | 68.2° | 60.1° |
| C | C1 | C18 | C17 | 63.7° | 60.0° |
| C1 | C | N | H13 | 120.7° | 120.0° |
| C1 | C | N | H14 | 120.7° | 120.0° |
| C | C1 | C2 | H11 | 149.9° | 59.6° |
| C | C1 | C2 | H12 | 31.9° | 60.3° |
| C1 | C | H13 | H14 | 117.9° | 119.9° |
| C1 | C | N | H15 | 180.0° | 179.0° |
| C1 | C | N | H16 | 60.0° | 55.0° |
| C | C1 | C18 | H18 | 175.7° | 180.0° |
| C | C1 | C18 | H19 | 56.9° | 60.0° |
| C | C1 | C14 | H26 | 56.2° | 60.0° |
| C | C1 | C14 | H27 | 175.0° | 179.9° |
| C15 | C16 | C17 | C18 | 55.6° | 60.0° |
| C15 | C16 | C17 | H22 | 120.3° | 119.9° |
| C15 | C16 | C17 | H23 | 120.3° | 120.0° |
| C15 | C16 | C17 | H20 | 175.9° | 179.9° |
| C15 | C16 | C17 | H21 | 64.6° | 60.0° |
| C15 | C16 | H22 | H23 | 119.2° | 120.0° |
| C16 | C15 | H24 | H25 | 119.2° | 119.9° |
| C16 | C15 | C14 | H26 | 176.0° | 180.0° |
| C16 | C15 | C14 | H27 | 65.2° | 60.1° |
| C18 | C17 | C16 | H20 | 120.3° | 120.0° |
| C18 | C17 | C16 | H21 | 120.2° | 120.0° |
| C17 | C18 | H18 | H19 | 118.1° | 120.0° |
| C18 | C17 | H20 | H21 | 119.2° | 120.0° |
| C18 | C17 | C16 | H22 | 175.9° | 60.0° |
| C18 | C17 | C16 | H23 | 64.7° | 180.0° |
| C16 | C17 | C18 | H18 | 65.7° | 60.0° |
| C16 | C17 | C18 | H19 | 175.5° | 180.0° |
| C16 | C17 | H20 | H21 | 119.2° | 120.0° |
| C17 | C16 | H22 | H23 | 119.2° | 120.0° |
| C17 | C16 | C15 | H24 | 64.5° | 180.0° |
| C17 | C16 | C15 | H25 | 176.0° | 60.0° |
| N | C | H13 | H14 | 117.9° | 120.1° |
| C | N | H15 | H16 | 120.0° | 124.0° |
| H3 | C11 | C10 | H4 | 0.5° | 0.0° |
| H6 | C7 | C6 | H7 | 0.1° | 0.2° |
| H8 | N1 | C3 | H9 | 67.2° | 120.0° |
| H8 | N1 | C3 | H10 | 172.4° | 120.0° |
| H9 | C3 | C2 | H11 | 179.5° | 179.0° |
| H9 | C3 | C2 | H12 | 61.5° | 61.1° |
| H10 | C3 | C2 | H11 | 60.1° | 59.0° |
| H10 | C3 | C2 | H12 | 178.1° | 178.9° |
| H13 | C | N | H15 | 59.3° | 61.0° |
| H13 | C | N | H16 | 179.3° | 175.0° |
| H14 | C | N | H15 | 59.3° | 59.0° |
| H14 | C | N | H16 | 60.7° | 65.0° |
| H18 | C18 | C17 | H20 | 54.6° | 60.0° |
| H18 | C18 | C17 | H21 | 174.1° | 179.9° |
| H19 | C18 | C17 | H20 | 64.2° | 60.0° |
| H19 | C18 | C17 | H21 | 55.3° | 60.0° |
| H20 | C17 | C16 | H22 | 63.9° | 60.0° |
| H20 | C17 | C16 | H23 | 55.6° | 60.0° |
| H21 | C17 | C16 | H22 | 55.6° | 180.0° |
| H21 | C17 | C16 | H23 | 175.1° | 60.0° |
| H22 | C16 | C15 | H24 | 55.8° | 60.0° |
| H22 | C16 | C15 | H25 | 63.7° | 180.0° |
| H23 | C16 | C15 | H24 | 175.3° | 59.9° |
| H23 | C16 | C15 | H25 | 55.8° | 60.0° |
| H24 | C15 | C14 | H26 | 55.7° | 60.0° |
| H24 | C15 | C14 | H27 | 174.5° | 59.9° |
| H25 | C15 | C14 | H26 | 63.8° | 60.0° |
| H25 | C15 | C14 | H27 | 55.0° | 180.0° |
