BQI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C06 | C07 | doub | 1.39Å | 1.39Å | Aromatic |
| C06 | N05 | sing | 1.32Å | 1.32Å | Aromatic |
| C07 | C02 | sing | 1.39Å | 1.39Å | Aromatic |
| N05 | C04 | doub | 1.32Å | 1.32Å | Aromatic |
| C02 | C01 | sing | 1.51Å | 1.52Å | |
| C02 | N03 | doub | 1.32Å | 1.32Å | Aromatic |
| C04 | N03 | sing | 1.33Å | 1.32Å | Aromatic |
| C04 | N08 | sing | 1.39Å | 1.45Å | |
| N08 | C09 | sing | 1.39Å | 1.45Å | |
| S13 | C09 | sing | 1.71Å | 1.69Å | Aromatic |
| S13 | C12 | sing | 1.76Å | 1.69Å | Aromatic |
| C09 | N10 | doub | 1.30Å | 1.34Å | Aromatic |
| C12 | C14 | sing | 1.51Å | 1.53Å | |
| C12 | C11 | doub | 1.34Å | 1.41Å | Aromatic |
| N10 | C11 | sing | 1.33Å | 1.36Å | Aromatic |
| C11 | C15 | sing | 1.49Å | 1.53Å | |
| C16 | C15 | doub | 1.36Å | 1.41Å | Aromatic |
| C16 | N17 | sing | 1.35Å | 1.31Å | Aromatic |
| C15 | C19 | sing | 1.41Å | 1.41Å | Aromatic |
| N17 | N18 | sing | 1.40Å | 1.33Å | Aromatic |
| C19 | N18 | doub | 1.31Å | 1.31Å | Aromatic |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C06 | H4 | sing | 1.08Å | 1.08Å | |
| C07 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| N08 | H11 | sing | 0.97Å | 1.00Å | |
| N17 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | C06 | N05 | 119.8° | 119.1° |
| C06 | C07 | C02 | 117.4° | 118.6° |
| C07 | C06 | H4 | 120.1° | 120.4° |
| C06 | C07 | H5 | 121.3° | 120.7° |
| C06 | N05 | C04 | 120.2° | 120.8° |
| N05 | C06 | H4 | 120.1° | 120.5° |
| C07 | C02 | C01 | 120.2° | 120.4° |
| C07 | C02 | N03 | 120.3° | 119.2° |
| C02 | C07 | H5 | 121.3° | 120.8° |
| N05 | C04 | N03 | 122.4° | 121.5° |
| N05 | C04 | N08 | 119.2° | 119.3° |
| C01 | C02 | N03 | 119.5° | 120.4° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.4° | 109.5° |
| C02 | N03 | C04 | 120.0° | 120.8° |
| N03 | C04 | N08 | 118.4° | 119.2° |
| C04 | N08 | C09 | 118.4° | 120.0° |
| C04 | N08 | H11 | 120.8° | 120.0° |
| N08 | C09 | S13 | 125.6° | 124.8° |
| N08 | C09 | N10 | 126.6° | 124.8° |
| C09 | N08 | H11 | 120.8° | 120.0° |
| C09 | S13 | C12 | 96.8° | 90.5° |
| S13 | C09 | N10 | 107.8° | 110.4° |
| S13 | C12 | C14 | 127.1° | 126.0° |
| S13 | C12 | C11 | 105.2° | 108.0° |
| C09 | N10 | C11 | 115.3° | 116.9° |
| C14 | C12 | C11 | 127.8° | 126.0° |
| C12 | C14 | H6 | 109.5° | 109.5° |
| C12 | C14 | H7 | 109.4° | 109.4° |
| C12 | C14 | H8 | 109.5° | 109.4° |
| C12 | C11 | N10 | 114.9° | 114.2° |
| C12 | C11 | C15 | 122.8° | 122.9° |
| N10 | C11 | C15 | 122.3° | 122.9° |
| C11 | C15 | C16 | 127.0° | 126.2° |
| C11 | C15 | C19 | 127.5° | 126.2° |
| C15 | C16 | N17 | 106.6° | 107.6° |
| C16 | C15 | C19 | 105.5° | 107.6° |
| C15 | C16 | H9 | 126.7° | 126.2° |
| C16 | N17 | N18 | 110.7° | 108.2° |
| N17 | C16 | H9 | 126.7° | 126.2° |
| C16 | N17 | H12 | 124.7° | 125.9° |
| C15 | C19 | N18 | 106.9° | 108.1° |
| C15 | C19 | H10 | 126.5° | 126.0° |
| N17 | N18 | C19 | 110.2° | 108.5° |
| N18 | N17 | H12 | 124.6° | 125.9° |
| N18 | C19 | H10 | 126.5° | 125.9° |
| H1 | C01 | H2 | 109.4° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.4° |
| H2 | C01 | H3 | 109.5° | 109.4° |
| H6 | C14 | H7 | 109.5° | 109.5° |
| H6 | C14 | H8 | 109.5° | 109.5° |
| H7 | C14 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | C06 | N05 | H4 | 180.0° | 179.9° |
| C06 | C07 | C02 | H5 | 180.0° | 179.9° |
| C07 | C06 | N05 | C04 | 0.2° | 0.2° |
| C06 | C07 | C02 | C01 | 179.9° | 180.0° |
| C06 | C07 | C02 | N03 | 0.0° | 0.3° |
| N05 | C06 | C07 | C02 | 0.2° | 0.1° |
| C06 | N05 | C04 | N03 | 0.1° | 0.2° |
| C06 | N05 | C04 | N08 | 179.6° | 179.7° |
| N05 | C06 | C07 | H5 | 179.8° | 180.0° |
| C07 | C02 | C01 | N03 | 179.9° | 179.7° |
| C07 | C02 | N03 | C04 | 0.2° | 0.3° |
| C07 | C02 | C01 | H1 | 179.9° | 89.8° |
| C07 | C02 | C01 | H2 | 60.1° | 30.3° |
| C07 | C02 | C01 | H3 | 59.9° | 150.3° |
| C02 | C07 | C06 | H4 | 179.8° | 179.9° |
| N05 | C04 | N03 | C02 | 0.2° | 0.0° |
| N05 | C04 | N03 | N08 | 179.5° | 179.9° |
| N05 | C04 | N08 | C09 | 55.9° | 0.1° |
| C04 | N05 | C06 | H4 | 179.9° | 179.7° |
| N05 | C04 | N08 | H11 | 124.1° | 180.0° |
| C01 | C02 | N03 | C04 | 179.9° | 180.0° |
| C02 | C01 | H1 | H2 | 120.0° | 120.1° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | C02 | C07 | H5 | 0.1° | 0.0° |
| C02 | N03 | C04 | N08 | 179.8° | 180.0° |
| N03 | C02 | C01 | H1 | 0.0° | 90.0° |
| N03 | C02 | C01 | H2 | 120.0° | 150.0° |
| N03 | C02 | C01 | H3 | 120.0° | 30.0° |
| N03 | C02 | C07 | H5 | 180.0° | 179.8° |
| N03 | C04 | N08 | C09 | 123.7° | 180.0° |
| N03 | C04 | N08 | H11 | 56.4° | 0.1° |
| C04 | N08 | C09 | H11 | 180.0° | 179.9° |
| C04 | N08 | C09 | S13 | 13.2° | 0.3° |
| C04 | N08 | C09 | N10 | 166.6° | 180.0° |
| N08 | C09 | S13 | N10 | 179.8° | 179.7° |
| N08 | C09 | S13 | C12 | 179.9° | 179.7° |
| N08 | C09 | N10 | C11 | 179.9° | 179.9° |
| C09 | S13 | C12 | C14 | 180.0° | 179.8° |
| C09 | S13 | C12 | C11 | 0.0° | 0.2° |
| S13 | C09 | N10 | C11 | 0.1° | 0.2° |
| S13 | C09 | N08 | H11 | 166.8° | 179.6° |
| C12 | S13 | C09 | N10 | 0.1° | 0.0° |
| S13 | C12 | C14 | C11 | 180.0° | 180.0° |
| S13 | C12 | C11 | N10 | 0.1° | 0.3° |
| S13 | C12 | C11 | C15 | 179.9° | 180.0° |
| S13 | C12 | C14 | H6 | 0.0° | 90.0° |
| S13 | C12 | C14 | H7 | 120.0° | 30.0° |
| S13 | C12 | C14 | H8 | 120.0° | 150.0° |
| C09 | N10 | C11 | C12 | 0.2° | 0.4° |
| C09 | N10 | C11 | C15 | 180.0° | 179.9° |
| N10 | C09 | N08 | H11 | 13.4° | 0.0° |
| C14 | C12 | C11 | N10 | 179.9° | 179.6° |
| C14 | C12 | C11 | C15 | 0.1° | 0.1° |
| C12 | C14 | H6 | H7 | 120.0° | 120.0° |
| C12 | C14 | H6 | H8 | 120.0° | 119.9° |
| C12 | C14 | H7 | H8 | 120.0° | 119.9° |
| C12 | C11 | N10 | C15 | 179.8° | 179.7° |
| C12 | C11 | C15 | C16 | 127.2° | 145.3° |
| C12 | C11 | C15 | C19 | 53.0° | 35.0° |
| C11 | C12 | C14 | H6 | 180.0° | 90.0° |
| C11 | C12 | C14 | H7 | 60.0° | 150.0° |
| C11 | C12 | C14 | H8 | 60.0° | 30.0° |
| N10 | C11 | C15 | C16 | 52.6° | 35.1° |
| N10 | C11 | C15 | C19 | 127.2° | 144.6° |
| C11 | C15 | C16 | C19 | 179.9° | 179.7° |
| C11 | C15 | C16 | N17 | 180.0° | 180.0° |
| C11 | C15 | C19 | N18 | 180.0° | 180.0° |
| C11 | C15 | C16 | H9 | 0.0° | 0.0° |
| C11 | C15 | C19 | H10 | 0.0° | 0.0° |
| C15 | C16 | N17 | H9 | 180.0° | 179.9° |
| C15 | C16 | N17 | N18 | 0.1° | 0.2° |
| C16 | C15 | C19 | N18 | 0.1° | 0.2° |
| C16 | C15 | C19 | H10 | 179.9° | 179.7° |
| C15 | C16 | N17 | H12 | 179.9° | 180.0° |
| N17 | C16 | C15 | C19 | 0.1° | 0.2° |
| C16 | N17 | N18 | H12 | 180.0° | 179.8° |
| C16 | N17 | N18 | C19 | 0.0° | 0.0° |
| C15 | C19 | N18 | N17 | 0.1° | 0.1° |
| C15 | C19 | N18 | H10 | 180.0° | 179.9° |
| C19 | C15 | C16 | H9 | 179.9° | 179.7° |
| N18 | N17 | C16 | H9 | 179.9° | 179.8° |
| N17 | N18 | C19 | H10 | 179.9° | 179.8° |
| C19 | N18 | N17 | H12 | 180.0° | 179.9° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H4 | C06 | C07 | H5 | 0.2° | 0.1° |
| H6 | C14 | H7 | H8 | 120.0° | 120.1° |
| H9 | C16 | N17 | H12 | 0.1° | 0.1° |
