GZA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.58Å | |
| C01 | N08 | sing | 1.46Å | 1.45Å | |
| C02 | C03 | doub | 1.38Å | 1.41Å | Aromatic |
| C02 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.41Å | Aromatic |
| C04 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.41Å | Aromatic |
| C06 | C07 | doub | 1.38Å | 1.42Å | Aromatic |
| N08 | C09 | sing | 1.36Å | 1.36Å | Aromatic |
| N08 | N12 | sing | 1.40Å | 1.36Å | Aromatic |
| C09 | C10 | doub | 1.36Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.41Å | Aromatic |
| C10 | O13 | sing | 1.36Å | 1.42Å | |
| C11 | N12 | doub | 1.31Å | 1.35Å | Aromatic |
| O13 | C14 | sing | 1.35Å | 1.40Å | |
| C14 | N15 | sing | 1.36Å | 1.43Å | |
| C14 | N23 | doub | 1.31Å | 1.44Å | |
| N15 | C16 | sing | 1.36Å | 1.39Å | |
| C16 | C17 | sing | 1.47Å | 1.51Å | |
| C16 | O24 | doub | 1.22Å | 1.22Å | |
| C17 | C18 | doub | 1.39Å | 1.43Å | Aromatic |
| C17 | C22 | sing | 1.41Å | 1.36Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | N20 | doub | 1.32Å | 1.35Å | Aromatic |
| N20 | C21 | sing | 1.32Å | 1.34Å | Aromatic |
| C21 | C22 | doub | 1.40Å | 1.41Å | Aromatic |
| C22 | N23 | sing | 1.35Å | 1.46Å | |
| C01 | H01 | sing | 1.09Å | 1.10Å | |
| C01 | H01A | sing | 1.09Å | 1.10Å | |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| C04 | H04 | sing | 1.08Å | 1.08Å | |
| C05 | H05 | sing | 1.08Å | 1.08Å | |
| C06 | H06 | sing | 1.08Å | 1.08Å | |
| C07 | H07 | sing | 1.08Å | 1.08Å | |
| C09 | H09 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| N15 | HN15 | sing | 0.97Å | 1.00Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | N08 | 109.3° | 109.4° |
| C01 | C02 | C03 | 119.9° | 120.0° |
| C01 | C02 | C07 | 120.1° | 120.0° |
| C02 | C01 | H01 | 109.5° | 109.5° |
| C02 | C01 | H01A | 109.5° | 109.5° |
| C01 | N08 | C09 | 125.7° | 126.1° |
| C01 | N08 | N12 | 125.6° | 126.1° |
| N08 | C01 | H01 | 109.5° | 109.4° |
| N08 | C01 | H01A | 109.5° | 109.4° |
| C03 | C02 | C07 | 120.0° | 120.0° |
| C02 | C03 | C04 | 120.1° | 120.0° |
| C02 | C03 | H03 | 120.0° | 120.1° |
| C02 | C07 | C06 | 119.8° | 120.0° |
| C02 | C07 | H07 | 120.1° | 120.0° |
| C03 | C04 | C05 | 120.0° | 120.0° |
| C04 | C03 | H03 | 119.9° | 119.9° |
| C03 | C04 | H04 | 120.0° | 120.0° |
| C04 | C05 | C06 | 120.0° | 120.0° |
| C05 | C04 | H04 | 120.0° | 120.0° |
| C04 | C05 | H05 | 120.0° | 120.0° |
| C05 | C06 | C07 | 120.0° | 120.0° |
| C06 | C05 | H05 | 120.0° | 120.0° |
| C05 | C06 | H06 | 120.0° | 120.0° |
| C07 | C06 | H06 | 120.0° | 120.0° |
| C06 | C07 | H07 | 120.1° | 120.0° |
| C09 | N08 | N12 | 108.7° | 107.8° |
| N08 | C09 | C10 | 107.7° | 107.6° |
| N08 | C09 | H09 | 126.1° | 126.2° |
| N08 | N12 | C11 | 109.7° | 108.4° |
| C09 | C10 | C11 | 106.8° | 107.9° |
| C09 | C10 | O13 | 127.2° | 126.0° |
| C10 | C09 | H09 | 126.1° | 126.2° |
| C11 | C10 | O13 | 126.0° | 126.1° |
| C10 | C11 | N12 | 107.1° | 108.3° |
| C10 | C11 | H11 | 126.5° | 125.8° |
| C10 | O13 | C14 | 113.9° | 117.9° |
| N12 | C11 | H11 | 126.4° | 125.8° |
| O13 | C14 | N15 | 118.2° | 118.3° |
| O13 | C14 | N23 | 121.9° | 118.4° |
| N15 | C14 | N23 | 119.9° | 123.3° |
| C14 | N15 | C16 | 120.3° | 120.5° |
| C14 | N15 | HN15 | 119.8° | 119.8° |
| C14 | N23 | C22 | 119.9° | 121.4° |
| N15 | C16 | C17 | 119.6° | 117.3° |
| N15 | C16 | O24 | 120.1° | 121.3° |
| C16 | N15 | HN15 | 119.8° | 119.7° |
| C17 | C16 | O24 | 120.3° | 121.3° |
| C16 | C17 | C18 | 120.3° | 122.8° |
| C16 | C17 | C22 | 120.0° | 118.3° |
| C18 | C17 | C22 | 119.7° | 118.8° |
| C17 | C18 | C19 | 118.3° | 118.4° |
| C17 | C18 | H18 | 120.9° | 120.8° |
| C17 | C22 | C21 | 118.8° | 118.5° |
| C17 | C22 | N23 | 120.3° | 119.1° |
| C18 | C19 | N20 | 121.7° | 121.4° |
| C19 | C18 | H18 | 120.9° | 120.8° |
| C18 | C19 | H19 | 119.2° | 119.3° |
| C19 | N20 | C21 | 120.4° | 122.8° |
| N20 | C19 | H19 | 119.2° | 119.3° |
| N20 | C21 | C22 | 121.2° | 120.0° |
| N20 | C21 | H21 | 119.4° | 120.0° |
| C21 | C22 | N23 | 120.9° | 122.4° |
| C22 | C21 | H21 | 119.4° | 120.0° |
| H01 | C01 | H01A | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | N08 | H01 | 120.0° | 120.0° |
| C02 | C01 | N08 | H01A | 120.0° | 120.0° |
| C01 | C02 | C03 | C07 | 179.8° | 179.6° |
| C01 | C02 | C03 | C04 | 179.9° | 180.0° |
| C01 | C02 | C07 | C06 | 179.9° | 179.9° |
| C02 | C01 | N08 | C09 | 89.9° | 125.0° |
| C02 | C01 | N08 | N12 | 90.1° | 55.3° |
| C02 | C01 | H01 | H01A | 120.1° | 120.1° |
| C01 | C02 | C03 | H03 | 0.1° | 0.1° |
| C01 | C02 | C07 | H07 | 0.0° | 0.0° |
| N08 | C01 | C02 | C03 | 110.5° | 90.1° |
| N08 | C01 | C02 | C07 | 69.3° | 90.3° |
| C01 | N08 | C09 | N12 | 180.0° | 179.8° |
| C01 | N08 | C09 | C10 | 179.6° | 180.0° |
| C01 | N08 | N12 | C11 | 180.0° | 179.9° |
| N08 | C01 | H01 | H01A | 120.0° | 119.9° |
| C01 | N08 | C09 | H09 | 0.4° | 0.0° |
| C02 | C03 | C04 | H03 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 0.1° | 0.1° |
| C03 | C02 | C07 | C06 | 0.2° | 0.5° |
| C03 | C02 | C01 | H01 | 129.6° | 150.0° |
| C03 | C02 | C01 | H01A | 9.5° | 29.9° |
| C02 | C03 | C04 | H04 | 179.9° | 179.9° |
| C03 | C02 | C07 | H07 | 179.8° | 179.6° |
| C07 | C02 | C03 | C04 | 0.2° | 0.3° |
| C02 | C07 | C06 | C05 | 0.1° | 0.4° |
| C02 | C07 | C06 | H07 | 180.0° | 179.9° |
| C07 | C02 | C01 | H01 | 50.7° | 29.7° |
| C07 | C02 | C01 | H01A | 170.7° | 149.7° |
| C07 | C02 | C03 | H03 | 179.9° | 179.8° |
| C02 | C07 | C06 | H06 | 179.9° | 179.7° |
| C03 | C04 | C05 | H04 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.0° | 0.0° |
| C03 | C04 | C05 | H05 | 180.0° | 180.0° |
| C04 | C05 | C06 | H05 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 0.0° | 0.2° |
| C05 | C04 | C03 | H03 | 179.9° | 180.0° |
| C04 | C05 | C06 | H06 | 180.0° | 180.0° |
| C05 | C06 | C07 | H06 | 180.0° | 179.9° |
| C06 | C05 | C04 | H04 | 180.0° | 180.0° |
| C05 | C06 | C07 | H07 | 179.9° | 179.7° |
| C07 | C06 | C05 | H05 | 180.0° | 179.8° |
| N08 | C09 | C10 | H09 | 180.0° | 179.9° |
| N08 | C09 | C10 | C11 | 0.5° | 0.0° |
| N08 | C09 | C10 | O13 | 179.1° | 180.0° |
| C09 | N08 | N12 | C11 | 0.0° | 0.3° |
| C09 | N08 | C01 | H01 | 150.1° | 5.0° |
| C09 | N08 | C01 | H01A | 30.1° | 115.0° |
| N12 | N08 | C09 | C10 | 0.3° | 0.2° |
| N08 | N12 | C11 | C10 | 0.3° | 0.3° |
| N12 | N08 | C01 | H01 | 29.9° | 175.3° |
| N12 | N08 | C01 | H01A | 149.9° | 64.8° |
| N12 | N08 | C09 | H09 | 179.7° | 179.8° |
| N08 | N12 | C11 | H11 | 179.7° | 179.8° |
| C09 | C10 | C11 | O13 | 178.6° | 180.0° |
| C09 | C10 | C11 | N12 | 0.5° | 0.2° |
| C09 | C10 | O13 | C14 | 70.9° | 174.2° |
| C09 | C10 | C11 | H11 | 179.5° | 179.9° |
| C10 | C11 | N12 | H11 | 180.0° | 179.8° |
| C11 | C10 | O13 | C14 | 110.8° | 5.8° |
| C11 | C10 | C09 | H09 | 179.5° | 180.0° |
| O13 | C10 | C11 | N12 | 179.2° | 179.8° |
| C10 | O13 | C14 | N15 | 169.4° | 174.8° |
| C10 | O13 | C14 | N23 | 10.9° | 5.0° |
| O13 | C10 | C09 | H09 | 0.9° | 0.0° |
| O13 | C10 | C11 | H11 | 0.8° | 0.0° |
| O13 | C14 | N15 | N23 | 179.7° | 179.7° |
| O13 | C14 | N15 | C16 | 179.8° | 180.0° |
| O13 | C14 | N23 | C22 | 179.8° | 179.8° |
| O13 | C14 | N15 | HN15 | 0.3° | 0.0° |
| C14 | N15 | C16 | HN15 | 180.0° | 180.0° |
| C14 | N15 | C16 | C17 | 0.0° | 0.1° |
| C14 | N15 | C16 | O24 | 179.9° | 180.0° |
| N15 | C14 | N23 | C22 | 0.1° | 0.5° |
| N23 | C14 | N15 | C16 | 0.1° | 0.3° |
| C14 | N23 | C22 | C17 | 0.0° | 0.5° |
| C14 | N23 | C22 | C21 | 179.9° | 179.8° |
| N23 | C14 | N15 | HN15 | 179.9° | 179.8° |
| N15 | C16 | C17 | O24 | 180.0° | 179.9° |
| N15 | C16 | C17 | C18 | 179.9° | 180.0° |
| N15 | C16 | C17 | C22 | 0.0° | 0.1° |
| C16 | C17 | C18 | C22 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 180.0° | 179.9° |
| C16 | C17 | C22 | C21 | 179.8° | 180.0° |
| C16 | C17 | C22 | N23 | 0.0° | 0.3° |
| C17 | C16 | N15 | HN15 | 180.0° | 179.9° |
| C16 | C17 | C18 | H18 | 0.0° | 0.0° |
| O24 | C16 | C17 | C18 | 0.0° | 0.1° |
| O24 | C16 | C17 | C22 | 180.0° | 180.0° |
| O24 | C16 | N15 | HN15 | 0.0° | 0.0° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | N20 | 0.2° | 0.0° |
| C18 | C17 | C22 | C21 | 0.2° | 0.1° |
| C18 | C17 | C22 | N23 | 179.9° | 179.8° |
| C17 | C18 | C19 | H19 | 179.8° | 180.0° |
| C22 | C17 | C18 | C19 | 0.0° | 0.0° |
| C17 | C22 | C21 | N20 | 0.3° | 0.1° |
| C17 | C22 | C21 | N23 | 179.8° | 179.7° |
| C22 | C17 | C18 | H18 | 180.0° | 179.9° |
| C17 | C22 | C21 | H21 | 179.7° | 180.0° |
| C18 | C19 | N20 | H19 | 180.0° | 180.0° |
| C18 | C19 | N20 | C21 | 0.1° | 0.0° |
| C19 | N20 | C21 | C22 | 0.2° | 0.0° |
| N20 | C19 | C18 | H18 | 179.9° | 180.0° |
| C19 | N20 | C21 | H21 | 179.9° | 180.0° |
| N20 | C21 | C22 | H21 | 180.0° | 179.9° |
| N20 | C21 | C22 | N23 | 179.9° | 179.8° |
| C21 | N20 | C19 | H19 | 179.9° | 180.0° |
| N23 | C22 | C21 | H21 | 0.1° | 0.2° |
| H03 | C03 | C04 | H04 | 0.1° | 0.1° |
| H04 | C04 | C05 | H05 | 0.0° | 0.0° |
| H05 | C05 | C06 | H06 | 0.0° | 0.0° |
| H06 | C06 | C07 | H07 | 0.1° | 0.1° |
| H18 | C18 | C19 | H19 | 0.1° | 0.1° |
