3B3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.37Å | 1.39Å | Aromatic |
| C1 | C1A | sing | 1.41Å | 1.45Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | sing | 1.39Å | 1.45Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | N4 | doub | 1.31Å | 1.38Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N4 | C4A | sing | 1.34Å | 1.38Å | Aromatic |
| C4A | C4B | doub | 1.41Å | 1.40Å | Aromatic |
| C4A | C1A | sing | 1.42Å | 1.41Å | Aromatic |
| C4B | N5 | sing | 1.39Å | 1.34Å | |
| C4B | C8A | sing | 1.38Å | 1.40Å | Aromatic |
| N5 | C6 | sing | 1.47Å | 1.53Å | |
| N5 | H5 | sing | 0.97Å | 1.00Å | |
| C6 | CB | sing | 1.53Å | 1.63Å | |
| C6 | H6C1 | sing | 1.09Å | 1.10Å | |
| C6 | H6C2 | sing | 1.09Å | 1.10Å | |
| C8A | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C8A | H8A | sing | 1.08Å | 1.08Å | |
| C9 | C10 | sing | 1.36Å | 1.42Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | C1A | doub | 1.40Å | 1.33Å | Aromatic |
| C10 | N1 | sing | 1.48Å | 1.32Å | |
| CB | CA | sing | 1.53Å | 1.59Å | |
| CB | O16 | sing | 1.43Å | 1.46Å | |
| CB | HB | sing | 1.09Å | 1.10Å | |
| CA | N | sing | 1.47Å | 1.46Å | |
| CA | HAC1 | sing | 1.09Å | 1.10Å | |
| CA | HAC2 | sing | 1.09Å | 1.10Å | |
| N | HN1 | sing | 1.01Å | 1.00Å | |
| N | HN2 | sing | 1.01Å | 1.00Å | |
| O | N1 | doub | 1.22Å | 1.57Å | |
| OXT | N1 | sing | 1.22Å | 1.46Å | |
| O16 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C1A | 114.7° | 118.1° |
| C2 | C1 | H1 | 122.7° | 120.9° |
| C1 | C2 | C3 | 118.3° | 119.9° |
| C1 | C2 | H2 | 120.8° | 120.0° |
| C1A | C1 | H1 | 122.7° | 121.0° |
| C1 | C1A | C4A | 126.8° | 119.0° |
| C1 | C1A | C10 | 117.0° | 121.3° |
| C3 | C2 | H2 | 120.8° | 120.0° |
| C2 | C3 | N4 | 124.7° | 121.7° |
| C2 | C3 | H3 | 117.7° | 119.2° |
| N4 | C3 | H3 | 117.6° | 119.1° |
| C3 | N4 | C4A | 118.7° | 121.4° |
| N4 | C4A | C4B | 122.6° | 121.1° |
| N4 | C4A | C1A | 116.8° | 119.9° |
| C4B | C4A | C1A | 120.5° | 119.1° |
| C4A | C4B | N5 | 120.1° | 120.3° |
| C4A | C4B | C8A | 122.4° | 119.5° |
| C4A | C1A | C10 | 116.2° | 119.8° |
| N5 | C4B | C8A | 117.5° | 120.2° |
| C4B | N5 | C6 | 125.3° | 120.0° |
| C4B | N5 | H5 | 104.5° | 120.0° |
| C4B | C8A | C9 | 116.7° | 120.8° |
| C4B | C8A | H8A | 121.6° | 119.6° |
| C6 | N5 | H5 | 104.5° | 119.9° |
| N5 | C6 | CB | 112.9° | 109.5° |
| N5 | C6 | H6C1 | 107.6° | 109.5° |
| N5 | C6 | H6C2 | 108.4° | 109.4° |
| CB | C6 | H6C1 | 107.6° | 109.5° |
| CB | C6 | H6C2 | 108.3° | 109.4° |
| C6 | CB | CA | 111.6° | 109.5° |
| C6 | CB | O16 | 109.7° | 109.5° |
| C6 | CB | HB | 104.5° | 109.4° |
| H6C1 | C6 | H6C2 | 112.2° | 109.4° |
| C9 | C8A | H8A | 121.7° | 119.6° |
| C8A | C9 | C10 | 118.8° | 121.0° |
| C8A | C9 | H9 | 120.6° | 119.5° |
| C10 | C9 | H9 | 120.6° | 119.5° |
| C9 | C10 | C1A | 125.3° | 119.9° |
| C9 | C10 | N1 | 121.7° | 120.1° |
| C1A | C10 | N1 | 112.9° | 120.1° |
| C10 | N1 | O | 124.2° | 120.0° |
| C10 | N1 | OXT | 106.6° | 120.0° |
| CA | CB | O16 | 95.9° | 109.5° |
| CA | CB | HB | 116.7° | 109.4° |
| CB | CA | N | 119.2° | 109.5° |
| CB | CA | HAC1 | 104.1° | 109.5° |
| CB | CA | HAC2 | 106.3° | 109.4° |
| O16 | CB | HB | 118.4° | 109.4° |
| CB | O16 | H16 | 109.5° | 106.8° |
| N | CA | HAC1 | 104.1° | 109.5° |
| N | CA | HAC2 | 106.3° | 109.5° |
| CA | N | HN1 | 109.5° | 106.7° |
| CA | N | HN2 | 109.5° | 106.7° |
| HAC1 | CA | HAC2 | 117.5° | 109.5° |
| HN1 | N | HN2 | 109.5° | 106.7° |
| O | N1 | OXT | 128.8° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C1A | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | N4 | 0.5° | 0.0° |
| C1 | C2 | C3 | H3 | 179.5° | 179.9° |
| C2 | C1 | C1A | C4A | 0.9° | 0.2° |
| C2 | C1 | C1A | C10 | 179.9° | 180.0° |
| C1A | C1 | C2 | C3 | 0.3° | 0.0° |
| C1A | C1 | C2 | H2 | 179.8° | 180.0° |
| C1 | C1A | C4A | N4 | 0.8° | 0.5° |
| C1 | C1A | C4A | C4B | 178.6° | 179.8° |
| C1 | C1A | C4A | C10 | 178.9° | 179.8° |
| C1 | C1A | C10 | C9 | 178.7° | 179.9° |
| C1 | C1A | C10 | N1 | 2.8° | 0.0° |
| H1 | C1 | C2 | C3 | 179.7° | 180.0° |
| H1 | C1 | C2 | H2 | 0.3° | 0.0° |
| H1 | C1 | C1A | C4A | 179.0° | 179.8° |
| H1 | C1 | C1A | C10 | 0.1° | 0.0° |
| C2 | C3 | N4 | H3 | 180.0° | 179.9° |
| C2 | C3 | N4 | C4A | 0.6° | 0.2° |
| H2 | C2 | C3 | N4 | 179.5° | 180.0° |
| H2 | C2 | C3 | H3 | 0.5° | 0.1° |
| C3 | N4 | C4A | C4B | 177.7° | 179.8° |
| C3 | N4 | C4A | C1A | 0.0° | 0.5° |
| H3 | C3 | N4 | C4A | 179.4° | 179.7° |
| N4 | C4A | C4B | C1A | 177.6° | 179.3° |
| N4 | C4A | C4B | N5 | 1.3° | 0.5° |
| N4 | C4A | C4B | C8A | 179.3° | 179.7° |
| N4 | C4A | C1A | C10 | 179.8° | 179.7° |
| C4A | C4B | N5 | C8A | 179.4° | 179.7° |
| C4A | C4B | N5 | C6 | 7.2° | 179.7° |
| C4A | C4B | N5 | H5 | 112.8° | 0.3° |
| C4A | C4B | C8A | C9 | 0.5° | 0.2° |
| C4A | C4B | C8A | H8A | 179.5° | 179.8° |
| C4B | C4A | C1A | C10 | 2.5° | 0.5° |
| C1A | C4A | C4B | N5 | 178.9° | 179.8° |
| C1A | C4A | C4B | C8A | 1.7° | 0.5° |
| C4A | C1A | C10 | C9 | 2.3° | 0.2° |
| C4A | C1A | C10 | N1 | 178.1° | 179.8° |
| C4B | N5 | C6 | H5 | 120.0° | 180.0° |
| C4B | N5 | C6 | CB | 94.4° | 180.0° |
| C4B | N5 | C6 | H6C1 | 147.1° | 59.9° |
| C4B | N5 | C6 | H6C2 | 25.5° | 60.0° |
| N5 | C4B | C8A | C9 | 179.9° | 179.9° |
| N5 | C4B | C8A | H8A | 0.1° | 0.1° |
| C8A | C4B | N5 | C6 | 173.4° | 0.0° |
| C8A | C4B | N5 | H5 | 66.6° | 180.0° |
| C4B | C8A | C9 | H8A | 180.0° | 180.0° |
| C4B | C8A | C9 | C10 | 0.2° | 0.1° |
| C4B | C8A | C9 | H9 | 179.8° | 179.9° |
| N5 | C6 | CB | H6C1 | 118.5° | 120.1° |
| N5 | C6 | CB | H6C2 | 120.0° | 120.0° |
| N5 | C6 | H6C1 | H6C2 | 119.1° | 120.0° |
| N5 | C6 | CB | CA | 139.6° | 175.0° |
| N5 | C6 | CB | O16 | 34.6° | 64.9° |
| N5 | C6 | CB | HB | 93.3° | 55.0° |
| H5 | N5 | C6 | CB | 145.6° | 0.0° |
| H5 | N5 | C6 | H6C1 | 27.0° | 120.0° |
| H5 | N5 | C6 | H6C2 | 94.5° | 120.0° |
| CB | C6 | H6C1 | H6C2 | 119.0° | 120.0° |
| C6 | CB | CA | O16 | 113.9° | 120.1° |
| C6 | CB | CA | HB | 120.1° | 120.0° |
| C6 | CB | O16 | HB | 119.8° | 120.0° |
| C6 | CB | CA | N | 149.2° | 180.0° |
| C6 | CB | CA | HAC1 | 33.9° | 60.0° |
| C6 | CB | CA | HAC2 | 90.8° | 60.0° |
| C6 | CB | O16 | H16 | 18.1° | 60.1° |
| H6C1 | C6 | CB | CA | 101.9° | 54.9° |
| H6C1 | C6 | CB | O16 | 153.1° | 175.0° |
| H6C1 | C6 | CB | HB | 25.1° | 65.0° |
| H6C2 | C6 | CB | CA | 19.6° | 65.0° |
| H6C2 | C6 | CB | O16 | 85.4° | 55.1° |
| H6C2 | C6 | CB | HB | 146.6° | 175.0° |
| C8A | C9 | C10 | H9 | 180.0° | 179.9° |
| C8A | C9 | C10 | C1A | 1.2° | 0.1° |
| C8A | C9 | C10 | N1 | 176.7° | 180.0° |
| H8A | C8A | C9 | C10 | 179.8° | 179.9° |
| H8A | C8A | C9 | H9 | 0.2° | 0.1° |
| C9 | C10 | C1A | N1 | 175.8° | 179.9° |
| C9 | C10 | N1 | O | 167.2° | 142.3° |
| C9 | C10 | N1 | OXT | 6.3° | 37.7° |
| H9 | C9 | C10 | C1A | 178.8° | 180.0° |
| H9 | C9 | C10 | N1 | 3.3° | 0.1° |
| C1A | C10 | N1 | O | 8.8° | 37.7° |
| C1A | C10 | N1 | OXT | 177.7° | 142.3° |
| C10 | N1 | O | OXT | 171.9° | 180.0° |
| CA | CB | O16 | HB | 124.8° | 120.0° |
| CB | CA | N | HAC1 | 115.3° | 120.0° |
| CB | CA | N | HAC2 | 120.0° | 120.0° |
| CB | CA | HAC1 | HAC2 | 117.2° | 120.0° |
| CB | CA | N | HN1 | 140.1° | 66.2° |
| CB | CA | N | HN2 | 20.1° | 180.0° |
| CA | CB | O16 | H16 | 97.4° | 60.0° |
| O16 | CB | CA | N | 96.9° | 60.0° |
| O16 | CB | CA | HAC1 | 147.8° | 180.0° |
| O16 | CB | CA | HAC2 | 23.0° | 60.0° |
| HB | CB | CA | N | 29.1° | 60.0° |
| HB | CB | CA | HAC1 | 86.2° | 60.0° |
| HB | CB | CA | HAC2 | 149.1° | NaN° |
| HB | CB | O16 | H16 | 137.8° | 180.0° |
| N | CA | HAC1 | HAC2 | 117.2° | 120.0° |
| CA | N | HN1 | HN2 | 120.0° | 113.8° |
| HAC1 | CA | N | HN1 | 104.6° | 173.8° |
| HAC1 | CA | N | HN2 | 135.4° | 60.0° |
| HAC2 | CA | N | HN1 | 20.1° | 53.8° |
| HAC2 | CA | N | HN2 | 99.9° | 60.0° |
