SQT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C02 | doub | 1.30Å | 1.45Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C14 | N13 | sing | 1.47Å | 1.44Å | |
| C15 | N10 | sing | 1.47Å | 1.46Å | |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | C06 | doub | 1.37Å | 1.38Å | Aromatic |
| C05 | C04 | sing | 1.40Å | 1.39Å | Aromatic |
| C06 | C07 | sing | 1.39Å | 1.37Å | Aromatic |
| C21 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | N13 | sing | 1.40Å | 1.44Å | |
| C16 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
| N13 | C12 | sing | 1.47Å | 1.46Å | |
| C02 | C04 | sing | 1.48Å | 1.52Å | |
| C02 | N03 | sing | 1.38Å | 1.25Å | |
| C04 | C09 | doub | 1.39Å | 1.39Å | Aromatic |
| N10 | C07 | sing | 1.39Å | 1.45Å | |
| N10 | C11 | sing | 1.47Å | 1.45Å | |
| C07 | N08 | doub | 1.33Å | 1.33Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| N08 | C09 | sing | 1.32Å | 1.33Å | Aromatic |
| C05 | H1 | sing | 1.08Å | 1.08Å | |
| C06 | H2 | sing | 1.08Å | 1.08Å | |
| C09 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| C20 | H15 | sing | 1.08Å | 1.08Å | |
| C21 | H16 | sing | 1.08Å | 1.08Å | |
| N01 | H17 | sing | 0.97Å | 1.00Å | |
| N03 | H18 | sing | 0.97Å | 1.00Å | |
| N03 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | C04 | 118.2° | 120.0° |
| N01 | C02 | N03 | 121.2° | 120.0° |
| C02 | N01 | H17 | 112.0° | 120.0° |
| C15 | C14 | N13 | 109.1° | 109.4° |
| C14 | C15 | N10 | 110.2° | 109.4° |
| C15 | C14 | H8 | 109.6° | 109.5° |
| C15 | C14 | H9 | 109.6° | 109.5° |
| C14 | C15 | H10 | 109.3° | 109.5° |
| C14 | C15 | H11 | 109.3° | 109.5° |
| C14 | N13 | C16 | 118.8° | 111.0° |
| C14 | N13 | C12 | 110.0° | 110.9° |
| N13 | C14 | H8 | 109.6° | 109.5° |
| N13 | C14 | H9 | 109.6° | 109.5° |
| C15 | N10 | C07 | 122.2° | 111.0° |
| C15 | N10 | C11 | 113.2° | 110.9° |
| N10 | C15 | H10 | 109.3° | 109.5° |
| N10 | C15 | H11 | 109.3° | 109.6° |
| C21 | C20 | C19 | 119.2° | 120.1° |
| C20 | C21 | C16 | 119.8° | 119.9° |
| C21 | C20 | H15 | 120.4° | 119.9° |
| C20 | C21 | H16 | 120.1° | 120.1° |
| C20 | C19 | C18 | 120.9° | 120.2° |
| C20 | C19 | H14 | 119.6° | 119.9° |
| C19 | C20 | H15 | 120.4° | 120.0° |
| C06 | C05 | C04 | 118.1° | 118.5° |
| C05 | C06 | C07 | 119.3° | 119.3° |
| C06 | C05 | H1 | 120.9° | 120.7° |
| C05 | C06 | H2 | 120.3° | 120.3° |
| C05 | C04 | C02 | 117.9° | 120.5° |
| C05 | C04 | C09 | 120.8° | 119.1° |
| C04 | C05 | H1 | 121.0° | 120.8° |
| C06 | C07 | N10 | 116.4° | 119.5° |
| C06 | C07 | N08 | 121.3° | 120.9° |
| C07 | C06 | H2 | 120.3° | 120.4° |
| C21 | C16 | N13 | 119.7° | 120.1° |
| C21 | C16 | C17 | 121.1° | 119.8° |
| C16 | C21 | H16 | 120.1° | 120.0° |
| C19 | C18 | C17 | 119.6° | 120.1° |
| C19 | C18 | H13 | 120.3° | 120.0° |
| C18 | C19 | H14 | 119.6° | 119.9° |
| N13 | C16 | C17 | 119.2° | 120.1° |
| C16 | N13 | C12 | 118.8° | 111.0° |
| C16 | C17 | C18 | 119.4° | 119.9° |
| C16 | C17 | H12 | 120.3° | 120.0° |
| N13 | C12 | C11 | 111.9° | 109.4° |
| N13 | C12 | H6 | 108.9° | 109.5° |
| N13 | C12 | H7 | 108.9° | 109.5° |
| C04 | C02 | N03 | 120.5° | 120.0° |
| C02 | C04 | C09 | 121.4° | 120.4° |
| C02 | N03 | H18 | 120.0° | 120.0° |
| C02 | N03 | H19 | 120.0° | 120.1° |
| C04 | C09 | N08 | 118.8° | 120.5° |
| C04 | C09 | H3 | 120.6° | 119.8° |
| C07 | N10 | C11 | 124.5° | 111.0° |
| N10 | C07 | N08 | 122.3° | 119.6° |
| N10 | C11 | C12 | 110.1° | 109.4° |
| N10 | C11 | H4 | 109.3° | 109.5° |
| N10 | C11 | H5 | 109.3° | 109.5° |
| C07 | N08 | C09 | 121.7° | 121.7° |
| C18 | C17 | H12 | 120.3° | 120.1° |
| C17 | C18 | H13 | 120.2° | 119.9° |
| C12 | C11 | H4 | 109.3° | 109.4° |
| C12 | C11 | H5 | 109.3° | 109.5° |
| C11 | C12 | H6 | 108.8° | 109.5° |
| C11 | C12 | H7 | 108.9° | 109.5° |
| N08 | C09 | H3 | 120.6° | 119.7° |
| H4 | C11 | H5 | 109.5° | 109.5° |
| H6 | C12 | H7 | 109.5° | 109.4° |
| H8 | C14 | H9 | 109.4° | 109.5° |
| H10 | C15 | H11 | 109.5° | 109.5° |
| H18 | N03 | H19 | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | C04 | C05 | 15.0° | 0.5° |
| N01 | C02 | C04 | N03 | 176.8° | 179.8° |
| N01 | C02 | C04 | C09 | 164.2° | 179.8° |
| N01 | C02 | N03 | H18 | 176.7° | 179.7° |
| N01 | C02 | N03 | H19 | 3.3° | 0.2° |
| C15 | C14 | N13 | H8 | 120.0° | 120.0° |
| C15 | C14 | N13 | H9 | 120.0° | 120.0° |
| C14 | C15 | N10 | H10 | 120.1° | 119.9° |
| C14 | C15 | N10 | H11 | 120.1° | 120.0° |
| C15 | C14 | N13 | C16 | 157.8° | 176.8° |
| C15 | C14 | N13 | C12 | 60.5° | 59.3° |
| C14 | C15 | N10 | C07 | 128.7° | 176.8° |
| C14 | C15 | N10 | C11 | 55.9° | 59.3° |
| C15 | C14 | H8 | H9 | 120.2° | 120.0° |
| C14 | C15 | H10 | H11 | 119.6° | 120.0° |
| N13 | C14 | C15 | N10 | 58.9° | 58.4° |
| C14 | N13 | C16 | C21 | 11.3° | 0.3° |
| C14 | N13 | C16 | C12 | 138.4° | 123.8° |
| C14 | N13 | C16 | C17 | 168.0° | 180.0° |
| C14 | N13 | C12 | C11 | 58.6° | 59.3° |
| C14 | N13 | C12 | H6 | 61.8° | 179.3° |
| C14 | N13 | C12 | H7 | 178.9° | 60.7° |
| N13 | C14 | H8 | H9 | 120.2° | 120.1° |
| N13 | C14 | C15 | H10 | 61.2° | 61.6° |
| N13 | C14 | C15 | H11 | 179.0° | 178.4° |
| C15 | N10 | C07 | C06 | 2.8° | 180.0° |
| C15 | N10 | C07 | C11 | 174.9° | 123.8° |
| C15 | N10 | C07 | N08 | 176.2° | 0.1° |
| C15 | N10 | C11 | C12 | 52.4° | 59.3° |
| C15 | N10 | C11 | H4 | 67.7° | 179.3° |
| C15 | N10 | C11 | H5 | 172.5° | 60.7° |
| N10 | C15 | C14 | H8 | 61.0° | 61.6° |
| N10 | C15 | C14 | H9 | 178.9° | 178.3° |
| N10 | C15 | H10 | H11 | 119.7° | 120.1° |
| C21 | C20 | C19 | H15 | 180.0° | 179.4° |
| C20 | C21 | C16 | H16 | 180.0° | 179.5° |
| C21 | C20 | C19 | C18 | 0.0° | 0.3° |
| C20 | C21 | C16 | N13 | 179.9° | 179.8° |
| C20 | C21 | C16 | C17 | 0.7° | 0.5° |
| C21 | C20 | C19 | H14 | 180.0° | 179.8° |
| C19 | C20 | C21 | C16 | 0.5° | 0.5° |
| C20 | C19 | C18 | H14 | 180.0° | 179.9° |
| C20 | C19 | C18 | C17 | 0.2° | 0.0° |
| C20 | C19 | C18 | H13 | 179.8° | 179.9° |
| C19 | C20 | C21 | H16 | 179.5° | 179.9° |
| C06 | C05 | C04 | H1 | 180.0° | 180.0° |
| C05 | C06 | C07 | H2 | 180.0° | 180.0° |
| C06 | C05 | C04 | C02 | 179.5° | 180.0° |
| C06 | C05 | C04 | C09 | 0.3° | 0.3° |
| C05 | C06 | C07 | N10 | 179.6° | 180.0° |
| C05 | C06 | C07 | N08 | 1.4° | 0.1° |
| C04 | C05 | C06 | C07 | 0.8° | 0.0° |
| C05 | C04 | C02 | C09 | 179.2° | 179.8° |
| C05 | C04 | C02 | N03 | 168.2° | 179.7° |
| C05 | C04 | C09 | N08 | 0.2° | 0.5° |
| C04 | C05 | C06 | H2 | 179.2° | 180.0° |
| C05 | C04 | C09 | H3 | 179.8° | 179.7° |
| C06 | C07 | N10 | N08 | 179.1° | 179.9° |
| C06 | C07 | N10 | C11 | 177.7° | 56.2° |
| C06 | C07 | N08 | C09 | 1.4° | 0.3° |
| C07 | C06 | C05 | H1 | 179.2° | 180.0° |
| C21 | C16 | N13 | C17 | 179.4° | 179.7° |
| C21 | C16 | N13 | C12 | 127.1° | 123.5° |
| C21 | C16 | C17 | C18 | 0.5° | 0.2° |
| C21 | C16 | C17 | H12 | 179.5° | 179.7° |
| C16 | C21 | C20 | H15 | 179.5° | 180.0° |
| C19 | C18 | C17 | C16 | 0.1° | 0.0° |
| C19 | C18 | C17 | H13 | 180.0° | 179.9° |
| C19 | C18 | C17 | H12 | 179.9° | 180.0° |
| C18 | C19 | C20 | H15 | 179.9° | 179.7° |
| N13 | C16 | C17 | C18 | 179.9° | 179.9° |
| C16 | N13 | C12 | C11 | 159.7° | 176.8° |
| C16 | N13 | C12 | H6 | 79.9° | 56.8° |
| C16 | N13 | C12 | H7 | 39.4° | 63.2° |
| C16 | N13 | C14 | H8 | 82.2° | 63.3° |
| C16 | N13 | C14 | H9 | 37.8° | 56.8° |
| N13 | C16 | C17 | H12 | 0.1° | 0.0° |
| N13 | C16 | C21 | H16 | 0.1° | 0.2° |
| C17 | C16 | N13 | C12 | 53.6° | 56.2° |
| C16 | C17 | C18 | H12 | 180.0° | 180.0° |
| C16 | C17 | C18 | H13 | 179.9° | 180.0° |
| C17 | C16 | C21 | H16 | 179.3° | 180.0° |
| N13 | C12 | C11 | N10 | 53.3° | 58.4° |
| N13 | C12 | C11 | H6 | 120.4° | 120.0° |
| N13 | C12 | C11 | H7 | 120.4° | 120.0° |
| N13 | C12 | C11 | H4 | 66.8° | 178.4° |
| N13 | C12 | C11 | H5 | 173.4° | 61.6° |
| N13 | C12 | H6 | H7 | 118.9° | 120.0° |
| C12 | N13 | C14 | H8 | 59.5° | 60.7° |
| C12 | N13 | C14 | H9 | 179.6° | 179.3° |
| C02 | C04 | C09 | N08 | 179.4° | 179.7° |
| C02 | C04 | C05 | H1 | 0.5° | 0.0° |
| C02 | C04 | C09 | H3 | 0.6° | 0.1° |
| C04 | C02 | N01 | H17 | 176.8° | 180.0° |
| C04 | C02 | N03 | H18 | 0.0° | 0.1° |
| C04 | C02 | N03 | H19 | 180.0° | 180.0° |
| N03 | C02 | C04 | C09 | 12.6° | 0.1° |
| N03 | C02 | N01 | H17 | 0.0° | 0.2° |
| C02 | N03 | H18 | H19 | 180.0° | 180.0° |
| C04 | C09 | N08 | C07 | 0.8° | 0.6° |
| C04 | C09 | N08 | H3 | 180.0° | 179.8° |
| C09 | C04 | C05 | H1 | 179.7° | 179.8° |
| C07 | N10 | C11 | C12 | 132.4° | 176.8° |
| N10 | C07 | N08 | C09 | 179.6° | 179.7° |
| N10 | C07 | C06 | H2 | 0.4° | 0.0° |
| C07 | N10 | C11 | H4 | 107.6° | 56.9° |
| C07 | N10 | C11 | H5 | 12.3° | 63.2° |
| C07 | N10 | C15 | H10 | 111.2° | 63.3° |
| C07 | N10 | C15 | H11 | 8.6° | 56.8° |
| C11 | N10 | C07 | N08 | 1.4° | 123.8° |
| N10 | C11 | C12 | H4 | 120.1° | 120.0° |
| N10 | C11 | C12 | H5 | 120.1° | 120.0° |
| N10 | C11 | H4 | H5 | 119.7° | 120.1° |
| N10 | C11 | C12 | H6 | 67.1° | 178.4° |
| N10 | C11 | C12 | H7 | 173.7° | 61.6° |
| C11 | N10 | C15 | H10 | 64.2° | 60.6° |
| C11 | N10 | C15 | H11 | 176.0° | 179.3° |
| N08 | C07 | C06 | H2 | 178.7° | 180.0° |
| C07 | N08 | C09 | H3 | 179.2° | 179.7° |
| C17 | C18 | C19 | H14 | 179.8° | 179.9° |
| C12 | C11 | H4 | H5 | 119.7° | 120.0° |
| C11 | C12 | H6 | H7 | 118.9° | 120.1° |
| H1 | C05 | C06 | H2 | 0.8° | 0.0° |
| H4 | C11 | C12 | H6 | 172.8° | 61.6° |
| H4 | C11 | C12 | H7 | 53.6° | 58.4° |
| H5 | C11 | C12 | H6 | 53.0° | 58.4° |
| H5 | C11 | C12 | H7 | 66.2° | 178.4° |
| H8 | C14 | C15 | H10 | 178.8° | 178.4° |
| H8 | C14 | C15 | H11 | 59.1° | 58.4° |
| H9 | C14 | C15 | H10 | 58.8° | 58.4° |
| H9 | C14 | C15 | H11 | 61.0° | 61.6° |
| H12 | C17 | C18 | H13 | 0.1° | 0.1° |
| H13 | C18 | C19 | H14 | 0.2° | 0.0° |
| H14 | C19 | C20 | H15 | 0.0° | 0.3° |
| H15 | C20 | C21 | H16 | 0.5° | 0.5° |
