KBV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C18 | sing | 1.47Å | 1.45Å | |
| C18 | C20 | sing | 1.53Å | 1.52Å | |
| C18 | C21 | sing | 1.53Å | 1.53Å | |
| C20 | C22 | sing | 1.51Å | 1.53Å | |
| C21 | C32 | sing | 1.51Å | 1.53Å | |
| C22 | C23 | doub | 1.38Å | 1.32Å | Aromatic |
| C22 | C27 | sing | 1.38Å | 1.53Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.53Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.32Å | Aromatic |
| C25 | C28 | sing | 1.51Å | 1.53Å | |
| C25 | C26 | sing | 1.38Å | 1.53Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.31Å | Aromatic |
| C28 | C29 | sing | 1.53Å | 1.53Å | |
| C28 | C30 | sing | 1.53Å | 1.53Å | |
| C28 | C31 | sing | 1.53Å | 1.53Å | |
| C32 | O5 | doub | 1.21Å | 1.19Å | |
| N2 | H14 | sing | 1.01Å | 1.00Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| C20 | H24 | sing | 1.09Å | 1.10Å | |
| C20 | H25 | sing | 1.09Å | 1.10Å | |
| C21 | H26 | sing | 1.09Å | 1.10Å | |
| C21 | H27 | sing | 1.09Å | 1.10Å | |
| C23 | H28 | sing | 1.08Å | 1.08Å | |
| C24 | H29 | sing | 1.08Å | 1.08Å | |
| C26 | H30 | sing | 1.08Å | 1.08Å | |
| C27 | H31 | sing | 1.08Å | 1.08Å | |
| C29 | H32 | sing | 1.09Å | 1.10Å | |
| C29 | H33 | sing | 1.09Å | 1.10Å | |
| C29 | H34 | sing | 1.09Å | 1.10Å | |
| C30 | H35 | sing | 1.09Å | 1.10Å | |
| C30 | H36 | sing | 1.09Å | 1.10Å | |
| C30 | H37 | sing | 1.09Å | 1.10Å | |
| C31 | H38 | sing | 1.09Å | 1.10Å | |
| C31 | H39 | sing | 1.09Å | 1.10Å | |
| C31 | H40 | sing | 1.09Å | 1.10Å | |
| N2 | H2 | sing | 1.01Å | 1.00Å | |
| C32 | OXT | sing | 1.34Å | 1.46Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C18 | C20 | 108.1° | 109.5° |
| N2 | C18 | C21 | 108.1° | 109.4° |
| C18 | N2 | H14 | 109.5° | 111.0° |
| N2 | C18 | H22 | 110.9° | 109.4° |
| C18 | N2 | H2 | 109.4° | 111.0° |
| C20 | C18 | C21 | 110.0° | 109.5° |
| C18 | C20 | C22 | 108.6° | 109.5° |
| C20 | C18 | H22 | 109.8° | 109.5° |
| C18 | C20 | H24 | 109.7° | 109.4° |
| C18 | C20 | H25 | 109.7° | 109.5° |
| C18 | C21 | C32 | 108.6° | 109.5° |
| C21 | C18 | H22 | 109.8° | 109.5° |
| C18 | C21 | H26 | 109.7° | 109.5° |
| C18 | C21 | H27 | 109.7° | 109.5° |
| C20 | C22 | C23 | 120.3° | 119.9° |
| C20 | C22 | C27 | 119.6° | 120.0° |
| C22 | C20 | H24 | 109.7° | 109.5° |
| C22 | C20 | H25 | 109.7° | 109.5° |
| C21 | C32 | O5 | 118.9° | 120.0° |
| C32 | C21 | H26 | 109.7° | 109.5° |
| C32 | C21 | H27 | 109.7° | 109.4° |
| C21 | C32 | OXT | 122.0° | 120.0° |
| C23 | C22 | C27 | 120.1° | 120.0° |
| C22 | C23 | C24 | 119.9° | 119.9° |
| C22 | C23 | H28 | 120.0° | 120.0° |
| C22 | C27 | C26 | 120.0° | 120.0° |
| C22 | C27 | H31 | 120.0° | 120.0° |
| C23 | C24 | C25 | 120.2° | 120.0° |
| C24 | C23 | H28 | 120.1° | 120.0° |
| C23 | C24 | H29 | 119.9° | 120.0° |
| C24 | C25 | C28 | 120.2° | 120.0° |
| C24 | C25 | C26 | 119.7° | 120.0° |
| C25 | C24 | H29 | 119.9° | 120.0° |
| C28 | C25 | C26 | 120.2° | 120.0° |
| C25 | C28 | C29 | 110.0° | 109.5° |
| C25 | C28 | C30 | 110.2° | 109.4° |
| C25 | C28 | C31 | 109.7° | 109.5° |
| C25 | C26 | C27 | 120.2° | 120.0° |
| C25 | C26 | H30 | 119.9° | 120.0° |
| C27 | C26 | H30 | 119.9° | 120.0° |
| C26 | C27 | H31 | 120.0° | 120.0° |
| C29 | C28 | C30 | 108.6° | 109.5° |
| C29 | C28 | C31 | 109.5° | 109.4° |
| C28 | C29 | H32 | 109.5° | 109.4° |
| C28 | C29 | H33 | 109.4° | 109.5° |
| C28 | C29 | H34 | 109.5° | 109.4° |
| C30 | C28 | C31 | 108.9° | 109.5° |
| C28 | C30 | H35 | 109.5° | 109.5° |
| C28 | C30 | H36 | 109.4° | 109.4° |
| C28 | C30 | H37 | 109.5° | 109.4° |
| C28 | C31 | H38 | 109.5° | 109.5° |
| C28 | C31 | H39 | 109.5° | 109.5° |
| C28 | C31 | H40 | 109.5° | 109.5° |
| O5 | C32 | OXT | 119.2° | 120.0° |
| H14 | N2 | H2 | 109.4° | 111.0° |
| H24 | C20 | H25 | 109.5° | 109.5° |
| H26 | C21 | H27 | 109.5° | 109.5° |
| H32 | C29 | H33 | 109.4° | 109.5° |
| H32 | C29 | H34 | 109.5° | 109.5° |
| H33 | C29 | H34 | 109.5° | 109.5° |
| H35 | C30 | H36 | 109.5° | 109.5° |
| H35 | C30 | H37 | 109.4° | 109.5° |
| H36 | C30 | H37 | 109.5° | 109.5° |
| H38 | C31 | H39 | 109.4° | 109.5° |
| H38 | C31 | H40 | 109.5° | 109.4° |
| H39 | C31 | H40 | 109.4° | 109.4° |
| C32 | OXT | HXT | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C18 | C20 | C21 | 117.9° | 120.0° |
| N2 | C18 | C20 | H22 | 121.2° | 120.0° |
| N2 | C18 | C21 | H22 | 121.1° | 119.9° |
| N2 | C18 | C20 | C22 | 68.2° | 65.0° |
| N2 | C18 | C21 | C32 | 74.9° | 65.0° |
| C18 | N2 | H14 | H2 | 120.0° | 124.0° |
| N2 | C18 | C20 | H24 | 171.9° | 175.0° |
| N2 | C18 | C20 | H25 | 51.7° | 55.0° |
| N2 | C18 | C21 | H26 | 44.9° | 55.0° |
| N2 | C18 | C21 | H27 | 165.2° | 175.0° |
| C20 | C18 | C21 | H22 | 121.0° | 120.1° |
| C18 | C20 | C22 | H24 | 119.9° | 120.0° |
| C18 | C20 | C22 | H25 | 119.9° | 120.0° |
| C20 | C18 | C21 | C32 | 167.2° | 175.0° |
| C18 | C20 | C22 | C23 | 99.5° | 90.0° |
| C18 | C20 | C22 | C27 | 80.2° | 90.3° |
| C20 | C18 | N2 | H14 | 180.0° | 64.0° |
| C18 | C20 | H24 | H25 | 120.4° | 120.0° |
| C20 | C18 | C21 | H26 | 73.0° | 65.0° |
| C20 | C18 | C21 | H27 | 47.3° | 55.0° |
| C20 | C18 | N2 | H2 | 60.0° | 60.0° |
| C21 | C18 | C20 | C22 | 174.0° | 175.0° |
| C18 | C21 | C32 | H26 | 119.8° | 120.0° |
| C18 | C21 | C32 | H27 | 119.9° | 120.0° |
| C18 | C21 | C32 | O5 | 57.7° | 0.1° |
| C21 | C18 | N2 | H14 | 60.9° | 176.0° |
| C21 | C18 | C20 | H24 | 54.1° | 55.0° |
| C21 | C18 | C20 | H25 | 66.2° | 65.0° |
| C18 | C21 | H26 | H27 | 120.4° | 120.0° |
| C21 | C18 | N2 | H2 | 179.1° | 60.0° |
| C18 | C21 | C32 | OXT | 122.5° | 180.0° |
| C20 | C22 | C23 | C27 | 179.6° | 179.7° |
| C20 | C22 | C23 | C24 | 179.8° | 180.0° |
| C20 | C22 | C27 | C26 | 179.8° | 179.7° |
| C22 | C20 | C18 | H22 | 53.0° | 55.0° |
| C22 | C20 | H24 | H25 | 120.4° | 120.0° |
| C20 | C22 | C23 | H28 | 0.2° | 0.0° |
| C20 | C22 | C27 | H31 | 0.2° | 0.1° |
| C21 | C32 | O5 | OXT | 179.9° | 180.0° |
| C32 | C21 | C18 | H22 | 46.2° | 54.9° |
| C32 | C21 | H26 | H27 | 120.4° | 120.0° |
| C21 | C32 | OXT | HXT | 179.9° | 180.0° |
| C22 | C23 | C24 | H28 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 0.1° | 0.1° |
| C23 | C22 | C27 | C26 | 0.2° | 0.5° |
| C23 | C22 | C20 | H24 | 140.6° | 30.0° |
| C23 | C22 | C20 | H25 | 20.4° | 150.0° |
| C22 | C23 | C24 | H29 | 179.9° | 180.0° |
| C23 | C22 | C27 | H31 | 179.8° | 179.8° |
| C27 | C22 | C23 | C24 | 0.2° | 0.3° |
| C22 | C27 | C26 | C25 | 0.1° | 0.5° |
| C22 | C27 | C26 | H31 | 180.0° | 179.7° |
| C27 | C22 | C20 | H24 | 39.7° | 149.7° |
| C27 | C22 | C20 | H25 | 160.0° | 29.7° |
| C27 | C22 | C23 | H28 | 179.8° | 179.7° |
| C22 | C27 | C26 | H30 | 179.9° | 179.7° |
| C23 | C24 | C25 | H29 | 180.0° | 180.0° |
| C23 | C24 | C25 | C28 | 179.9° | 180.0° |
| C23 | C24 | C25 | C26 | 0.4° | 0.1° |
| C24 | C25 | C28 | C26 | 179.5° | 179.9° |
| C24 | C25 | C26 | C27 | 0.4° | 0.3° |
| C24 | C25 | C28 | C29 | 39.9° | 60.0° |
| C24 | C25 | C28 | C30 | 159.5° | 180.0° |
| C24 | C25 | C28 | C31 | 80.6° | 60.0° |
| C25 | C24 | C23 | H28 | 179.9° | 180.0° |
| C24 | C25 | C26 | H30 | 179.6° | 180.0° |
| C28 | C25 | C26 | C27 | 179.9° | 179.8° |
| C25 | C28 | C29 | C30 | 120.7° | 120.0° |
| C25 | C28 | C29 | C31 | 120.6° | 120.0° |
| C25 | C28 | C30 | C31 | 120.3° | 120.0° |
| C28 | C25 | C24 | H29 | 0.1° | 0.0° |
| C28 | C25 | C26 | H30 | 0.1° | 0.0° |
| C25 | C28 | C29 | H32 | 180.0° | 60.0° |
| C25 | C28 | C29 | H33 | 60.0° | 180.0° |
| C25 | C28 | C29 | H34 | 60.0° | 60.0° |
| C25 | C28 | C30 | H35 | 180.0° | 60.0° |
| C25 | C28 | C30 | H36 | 60.0° | 180.0° |
| C25 | C28 | C30 | H37 | 60.0° | 60.0° |
| C25 | C28 | C31 | H38 | 180.0° | 60.0° |
| C25 | C28 | C31 | H39 | 60.0° | 179.9° |
| C25 | C28 | C31 | H40 | 60.0° | 60.0° |
| C25 | C26 | C27 | H30 | 180.0° | 179.7° |
| C26 | C25 | C28 | C29 | 140.6° | 120.0° |
| C26 | C25 | C28 | C30 | 20.9° | 0.0° |
| C26 | C25 | C28 | C31 | 99.0° | 120.0° |
| C26 | C25 | C24 | H29 | 179.6° | 180.0° |
| C25 | C26 | C27 | H31 | 179.9° | 179.8° |
| C29 | C28 | C30 | C31 | 119.1° | 119.9° |
| C28 | C29 | H32 | H33 | 120.0° | 120.0° |
| C28 | C29 | H32 | H34 | 120.0° | 119.9° |
| C28 | C29 | H33 | H34 | 120.0° | 120.0° |
| C29 | C28 | C30 | H35 | 59.5° | 179.9° |
| C29 | C28 | C30 | H36 | 179.5° | 59.9° |
| C29 | C28 | C30 | H37 | 60.5° | 60.0° |
| C29 | C28 | C31 | H38 | 59.2° | 60.0° |
| C29 | C28 | C31 | H39 | 60.7° | 60.0° |
| C29 | C28 | C31 | H40 | 179.3° | 180.0° |
| C30 | C28 | C29 | H32 | 59.3° | 60.0° |
| C30 | C28 | C29 | H33 | 60.7° | 60.0° |
| C30 | C28 | C29 | H34 | 179.3° | 180.0° |
| C28 | C30 | H35 | H36 | 120.0° | 120.0° |
| C28 | C30 | H35 | H37 | 120.0° | 120.0° |
| C28 | C30 | H36 | H37 | 120.0° | 119.9° |
| C30 | C28 | C31 | H38 | 59.3° | 180.0° |
| C30 | C28 | C31 | H39 | 179.3° | 60.0° |
| C30 | C28 | C31 | H40 | 60.7° | 60.0° |
| C31 | C28 | C29 | H32 | 59.5° | 180.0° |
| C31 | C28 | C29 | H33 | 179.4° | 60.0° |
| C31 | C28 | C29 | H34 | 60.6° | 60.1° |
| C31 | C28 | C30 | H35 | 59.7° | 60.0° |
| C31 | C28 | C30 | H36 | 60.3° | 60.0° |
| C31 | C28 | C30 | H37 | 179.7° | 179.9° |
| C28 | C31 | H38 | H39 | 120.0° | 120.1° |
| C28 | C31 | H38 | H40 | 120.0° | 120.0° |
| C28 | C31 | H39 | H40 | 120.0° | 120.0° |
| O5 | C32 | C21 | H26 | 177.5° | 120.0° |
| O5 | C32 | C21 | H27 | 62.2° | 120.1° |
| O5 | C32 | OXT | HXT | 0.0° | 0.0° |
| H14 | N2 | C18 | H22 | 59.5° | 56.0° |
| H22 | C18 | C20 | H24 | 66.9° | 65.1° |
| H22 | C18 | C20 | H25 | 172.9° | 174.9° |
| H22 | C18 | C21 | H26 | 166.1° | 175.0° |
| H22 | C18 | C21 | H27 | 73.7° | 65.1° |
| H22 | C18 | N2 | H2 | 60.5° | 180.0° |
| H26 | C21 | C32 | OXT | 2.6° | 60.0° |
| H27 | C21 | C32 | OXT | 117.7° | 60.0° |
| H28 | C23 | C24 | H29 | 0.1° | 0.0° |
| H30 | C26 | C27 | H31 | 0.1° | 0.1° |
| H32 | C29 | H33 | H34 | 120.0° | 120.0° |
| H35 | C30 | H36 | H37 | 120.0° | 120.1° |
| H38 | C31 | H39 | H40 | 120.0° | 119.9° |
