VDE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N22 | N23 | doub | 1.29Å | 1.38Å | Aromatic |
| N22 | N21 | sing | 1.29Å | 1.41Å | Aromatic |
| N23 | C24 | sing | 1.34Å | 1.39Å | Aromatic |
| N21 | C20 | sing | 1.47Å | 1.54Å | |
| N21 | C25 | sing | 1.35Å | 1.35Å | Aromatic |
| C24 | C25 | doub | 1.35Å | 1.52Å | Aromatic |
| C24 | C71 | sing | 1.51Å | 1.62Å | |
| C20 | C19 | sing | 1.53Å | 1.63Å | |
| C71 | C70 | sing | 1.53Å | 1.59Å | |
| CA | N | sing | 1.47Å | 1.43Å | |
| CA | C | sing | 1.51Å | 1.54Å | |
| CA | C17 | sing | 1.53Å | 1.54Å | |
| O2 | C72 | doub | 1.21Å | 1.22Å | |
| C | O | doub | 1.21Å | 1.19Å | |
| C17 | C18 | sing | 1.53Å | 1.60Å | |
| C19 | C18 | sing | 1.53Å | 1.60Å | |
| C72 | C70 | sing | 1.51Å | 1.54Å | |
| C72 | N3 | sing | 1.35Å | 1.47Å | |
| C70 | N2 | sing | 1.47Å | 1.45Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C70 | H701 | sing | 1.09Å | 1.10Å | |
| C71 | H711 | sing | 1.09Å | 1.10Å | |
| C71 | H712 | sing | 1.09Å | 1.10Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| N2 | H21 | sing | 1.01Å | 1.00Å | |
| N2 | H22 | sing | 1.01Å | 1.00Å | |
| N3 | H32 | sing | 0.97Å | 1.00Å | |
| N3 | H31 | sing | 0.97Å | 1.00Å | |
| C | OXT | sing | 1.34Å | 1.44Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N23 | N22 | N21 | 112.5° | 110.2° |
| N22 | N23 | C24 | 108.1° | 108.9° |
| N22 | N21 | C20 | 131.6° | 125.9° |
| N22 | N21 | C25 | 105.6° | 108.3° |
| N23 | C24 | C25 | 104.0° | 106.5° |
| N23 | C24 | C71 | 129.3° | 126.8° |
| C20 | N21 | C25 | 122.3° | 125.8° |
| N21 | C20 | C19 | 108.4° | 109.5° |
| N21 | C20 | H202 | 109.7° | 109.5° |
| N21 | C20 | H201 | 109.7° | 109.5° |
| N21 | C25 | C24 | 109.9° | 106.1° |
| N21 | C25 | H251 | 125.1° | 126.9° |
| C25 | C24 | C71 | 126.7° | 126.7° |
| C24 | C25 | H251 | 125.1° | 126.9° |
| C24 | C71 | C70 | 114.6° | 109.5° |
| C24 | C71 | H711 | 108.2° | 109.5° |
| C24 | C71 | H712 | 108.2° | 109.5° |
| C20 | C19 | C18 | 101.3° | 109.5° |
| C19 | C20 | H202 | 109.7° | 109.5° |
| C19 | C20 | H201 | 109.7° | 109.4° |
| C20 | C19 | H192 | 111.5° | 109.4° |
| C20 | C19 | H191 | 111.5° | 109.5° |
| C71 | C70 | C72 | 99.9° | 109.4° |
| C71 | C70 | N2 | 105.4° | 109.4° |
| C71 | C70 | H701 | 114.2° | 109.5° |
| C70 | C71 | H711 | 108.2° | 109.5° |
| C70 | C71 | H712 | 108.2° | 109.5° |
| N | CA | C | 108.9° | 109.4° |
| N | CA | C17 | 112.7° | 109.5° |
| N | CA | HA | 112.1° | 109.5° |
| CA | N | H | 109.5° | 111.0° |
| CA | N | H2 | 109.5° | 111.0° |
| C | CA | C17 | 101.9° | 109.5° |
| CA | C | O | 122.8° | 120.0° |
| C | CA | HA | 110.4° | 109.5° |
| CA | C | OXT | 122.5° | 120.0° |
| CA | C17 | C18 | 115.0° | 109.5° |
| C17 | CA | HA | 110.3° | 109.5° |
| CA | C17 | H172 | 108.0° | 109.5° |
| CA | C17 | H171 | 108.1° | 109.5° |
| O2 | C72 | C70 | 119.2° | 120.0° |
| O2 | C72 | N3 | 114.8° | 120.0° |
| O | C | OXT | 114.7° | 120.0° |
| C17 | C18 | C19 | 108.7° | 109.5° |
| C18 | C17 | H172 | 108.1° | 109.5° |
| C18 | C17 | H171 | 108.1° | 109.5° |
| C17 | C18 | H182 | 109.7° | 109.5° |
| C17 | C18 | H181 | 109.6° | 109.5° |
| C19 | C18 | H182 | 109.7° | 109.5° |
| C19 | C18 | H181 | 109.7° | 109.4° |
| C18 | C19 | H192 | 111.5° | 109.5° |
| C18 | C19 | H191 | 111.5° | 109.5° |
| C70 | C72 | N3 | 125.0° | 120.0° |
| C72 | C70 | N2 | 103.2° | 109.5° |
| C72 | C70 | H701 | 115.1° | 109.5° |
| C72 | N3 | H32 | 120.0° | 120.0° |
| C72 | N3 | H31 | 120.0° | 120.0° |
| N2 | C70 | H701 | 116.9° | 109.5° |
| C70 | N2 | H21 | 109.5° | 111.0° |
| C70 | N2 | H22 | 109.5° | 111.0° |
| H172 | C17 | H171 | 109.5° | 109.5° |
| H202 | C20 | H201 | 109.4° | 109.5° |
| H182 | C18 | H181 | 109.5° | 109.5° |
| H192 | C19 | H191 | 109.5° | 109.5° |
| H711 | C71 | H712 | 109.5° | 109.4° |
| H | N | H2 | 109.5° | 111.0° |
| H21 | N2 | H22 | 109.5° | 111.0° |
| H32 | N3 | H31 | 120.0° | 120.0° |
| C | OXT | HXT | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N23 | N22 | N21 | C20 | 173.9° | 179.7° |
| N23 | N22 | N21 | C25 | 2.0° | 0.4° |
| N22 | N23 | C24 | C25 | 0.6° | 0.4° |
| N22 | N23 | C24 | C71 | 179.1° | 179.8° |
| N21 | N22 | N23 | C24 | 0.8° | 0.5° |
| N22 | N21 | C20 | C25 | 170.7° | 179.9° |
| N22 | N21 | C25 | C24 | 2.3° | 0.1° |
| N22 | N21 | C20 | C19 | 120.1° | 54.9° |
| N22 | N21 | C20 | H202 | 0.3° | 175.0° |
| N22 | N21 | C20 | H201 | 120.0° | 65.0° |
| N22 | N21 | C25 | H251 | 177.7° | 179.9° |
| N23 | C24 | C25 | N21 | 1.8° | 0.2° |
| N23 | C24 | C25 | C71 | 178.6° | 179.7° |
| N23 | C24 | C71 | C70 | 157.3° | 54.7° |
| N23 | C24 | C25 | H251 | 178.2° | 179.7° |
| N23 | C24 | C71 | H711 | 82.0° | 65.3° |
| N23 | C24 | C71 | H712 | 36.5° | 174.7° |
| C20 | N21 | C25 | C24 | 175.1° | 180.0° |
| N21 | C20 | C19 | H202 | 119.8° | 120.0° |
| N21 | C20 | C19 | H201 | 119.9° | 120.0° |
| N21 | C20 | C19 | C18 | 129.1° | 180.0° |
| N21 | C20 | H202 | H201 | 120.5° | 120.0° |
| N21 | C20 | C19 | H192 | 10.5° | 60.0° |
| N21 | C20 | C19 | H191 | 112.2° | 60.0° |
| C20 | N21 | C25 | H251 | 4.9° | 0.1° |
| N21 | C25 | C24 | H251 | 180.0° | 179.9° |
| N21 | C25 | C24 | C71 | 179.6° | 180.0° |
| C25 | N21 | C20 | C19 | 50.6° | 125.0° |
| C25 | N21 | C20 | H202 | 170.5° | 4.9° |
| C25 | N21 | C20 | H201 | 69.3° | 115.1° |
| C25 | C24 | C71 | C70 | 21.0° | 125.0° |
| C25 | C24 | C71 | H711 | 99.8° | 115.0° |
| C25 | C24 | C71 | H712 | 141.7° | 5.0° |
| C24 | C71 | C70 | H711 | 120.7° | 120.0° |
| C24 | C71 | C70 | H712 | 120.8° | 120.1° |
| C24 | C71 | C70 | C72 | 44.9° | 175.0° |
| C24 | C71 | C70 | N2 | 151.8° | 65.0° |
| C71 | C24 | C25 | H251 | 0.4° | 0.1° |
| C24 | C71 | C70 | H701 | 78.6° | 55.0° |
| C24 | C71 | H711 | H712 | 117.6° | 120.0° |
| C20 | C19 | C18 | C17 | 37.5° | 180.0° |
| C20 | C19 | C18 | H192 | 118.7° | 120.0° |
| C20 | C19 | C18 | H191 | 118.6° | 120.0° |
| C19 | C20 | H202 | H201 | 120.5° | 120.0° |
| C20 | C19 | C18 | H182 | 82.3° | 60.0° |
| C20 | C19 | C18 | H181 | 157.4° | 60.0° |
| C20 | C19 | H192 | H191 | 123.8° | 120.0° |
| C71 | C70 | C72 | O2 | 31.9° | 100.0° |
| C71 | C70 | C72 | N2 | 108.6° | 120.0° |
| C71 | C70 | C72 | H701 | 122.8° | 120.0° |
| C71 | C70 | C72 | N3 | 135.9° | 80.0° |
| C71 | C70 | N2 | H701 | 128.1° | 120.0° |
| C70 | C71 | H711 | H712 | 117.6° | 120.0° |
| C71 | C70 | N2 | H21 | 180.0° | 176.0° |
| C71 | C70 | N2 | H22 | 60.0° | 60.0° |
| N | CA | C | C17 | 119.3° | 120.0° |
| N | CA | C | HA | 123.5° | 120.0° |
| N | CA | C17 | HA | 126.2° | 120.0° |
| N | CA | C | O | 53.8° | 20.1° |
| N | CA | C17 | C18 | 8.4° | 65.0° |
| N | CA | C17 | H172 | 112.4° | 55.0° |
| N | CA | C17 | H171 | 129.3° | 175.0° |
| CA | N | H | H2 | 120.0° | 123.9° |
| N | CA | C | OXT | 127.6° | 160.1° |
| C | CA | C17 | HA | 117.2° | 120.0° |
| CA | C | O | OXT | 178.7° | 179.9° |
| C | CA | C17 | C18 | 125.0° | 175.0° |
| C | CA | C17 | H172 | 4.2° | 65.0° |
| C | CA | C17 | H171 | 114.2° | 55.0° |
| C | CA | N | H | 180.0° | 60.1° |
| C | CA | N | H2 | 60.0° | 176.0° |
| CA | C | OXT | HXT | 178.7° | 180.0° |
| C17 | CA | C | O | 65.5° | 100.0° |
| CA | C17 | C18 | H172 | 120.8° | 120.0° |
| CA | C17 | C18 | H171 | 120.8° | 120.0° |
| CA | C17 | C18 | C19 | 130.6° | 180.0° |
| CA | C17 | H172 | H171 | 117.5° | 120.0° |
| CA | C17 | C18 | H182 | 10.7° | 60.0° |
| CA | C17 | C18 | H181 | 109.5° | 60.0° |
| C17 | CA | N | H | 67.6° | 60.0° |
| C17 | CA | N | H2 | 172.3° | 63.9° |
| C17 | CA | C | OXT | 113.1° | 79.9° |
| O2 | C72 | C70 | N3 | 167.8° | 180.0° |
| O2 | C72 | C70 | N2 | 76.7° | 20.0° |
| O2 | C72 | C70 | H701 | 154.8° | 140.0° |
| O2 | C72 | N3 | H32 | 0.0° | 180.0° |
| O2 | C72 | N3 | H31 | 180.0° | 0.0° |
| O | C | CA | HA | 177.3° | 140.0° |
| O | C | OXT | HXT | 0.0° | 0.2° |
| C17 | C18 | C19 | H182 | 119.9° | 120.0° |
| C17 | C18 | C19 | H181 | 119.9° | 120.0° |
| C18 | C17 | CA | HA | 117.8° | 55.0° |
| C18 | C17 | H172 | H171 | 117.5° | 120.0° |
| C17 | C18 | H182 | H181 | 120.3° | 120.0° |
| C17 | C18 | C19 | H192 | 81.1° | 60.0° |
| C17 | C18 | C19 | H191 | 156.2° | 60.0° |
| C19 | C18 | C17 | H172 | 108.6° | 60.0° |
| C19 | C18 | C17 | H171 | 9.8° | 60.0° |
| C18 | C19 | C20 | H202 | 111.0° | 60.0° |
| C18 | C19 | C20 | H201 | 9.3° | 60.0° |
| C19 | C18 | H182 | H181 | 120.4° | 119.9° |
| C18 | C19 | H192 | H191 | 123.8° | 120.0° |
| C72 | C70 | N2 | H701 | 127.5° | 120.1° |
| C72 | C70 | C71 | H711 | 75.8° | 55.0° |
| C72 | C70 | C71 | H712 | 165.7° | 65.0° |
| C72 | C70 | N2 | H21 | 75.6° | 64.0° |
| C72 | C70 | N2 | H22 | 44.4° | 59.9° |
| C70 | C72 | N3 | H32 | 168.3° | 0.0° |
| C70 | C72 | N3 | H31 | 11.7° | 180.0° |
| N3 | C72 | C70 | N2 | 115.5° | 160.0° |
| N3 | C72 | C70 | H701 | 13.0° | 39.9° |
| C72 | N3 | H32 | H31 | 180.0° | 180.0° |
| N2 | C70 | C71 | H711 | 31.0° | 175.0° |
| N2 | C70 | C71 | H712 | 87.5° | 55.0° |
| C70 | N2 | H21 | H22 | 120.0° | 124.0° |
| HA | CA | C17 | H172 | 121.4° | 175.0° |
| HA | CA | C17 | H171 | 3.1° | 65.0° |
| HA | CA | N | H | 57.6° | 180.0° |
| HA | CA | N | H2 | 62.4° | 56.1° |
| HA | CA | C | OXT | 4.1° | 40.1° |
| H172 | C17 | C18 | H182 | 131.5° | 180.0° |
| H172 | C17 | C18 | H181 | 11.2° | 60.0° |
| H171 | C17 | C18 | H182 | 110.1° | 60.0° |
| H171 | C17 | C18 | H181 | 129.6° | 180.0° |
| H202 | C20 | C19 | H192 | 130.3° | 60.0° |
| H202 | C20 | C19 | H191 | 7.6° | 180.0° |
| H201 | C20 | C19 | H192 | 109.4° | 180.0° |
| H201 | C20 | C19 | H191 | 127.9° | 60.0° |
| H182 | C18 | C19 | H192 | 159.0° | 60.0° |
| H182 | C18 | C19 | H191 | 36.3° | 180.0° |
| H181 | C18 | C19 | H192 | 38.7° | 180.0° |
| H181 | C18 | C19 | H191 | 84.0° | 60.0° |
| H701 | C70 | C71 | H711 | 160.7° | 65.0° |
| H701 | C70 | C71 | H712 | 42.2° | 175.0° |
| H701 | C70 | N2 | H21 | 51.9° | 56.1° |
| H701 | C70 | N2 | H22 | 171.9° | 180.0° |
