NEB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.47Å | 1.48Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C1 | C6 | sing | 1.53Å | 1.53Å | |
| C1 | H1 | sing | 1.09Å | 1.09Å | |
| N1 | H11 | sing | 1.01Å | 1.04Å | |
| N1 | H12 | sing | 1.01Å | 1.04Å | |
| N1 | H13 | sing | 1.01Å | 1.04Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | H21 | sing | 1.09Å | 1.09Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C3 | N3 | sing | 1.47Å | 1.46Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| N3 | H31 | sing | 1.01Å | 1.00Å | |
| N3 | H32 | sing | 1.01Å | 1.00Å | |
| C4 | O4 | sing | 1.43Å | 1.44Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C5 | O5 | sing | 1.43Å | 1.44Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| C6 | O6 | sing | 1.43Å | 1.42Å | |
| C6 | H6 | sing | 1.09Å | 1.09Å | |
| O6 | HO6 | sing | 0.97Å | 0.96Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C2 | 110.0° | 109.5° |
| N1 | C1 | C6 | 110.2° | 109.5° |
| N1 | C1 | H1 | 108.3° | 109.5° |
| C1 | N1 | H11 | 108.0° | 109.5° |
| C1 | N1 | H12 | 108.3° | 109.5° |
| C1 | N1 | H13 | 111.0° | 109.4° |
| C2 | C1 | C6 | 111.2° | 109.5° |
| C2 | C1 | H1 | 111.8° | 109.5° |
| C1 | C2 | C3 | 110.6° | 109.4° |
| C1 | C2 | H21 | 110.0° | 109.4° |
| C1 | C2 | H22 | 109.7° | 109.4° |
| C6 | C1 | H1 | 105.3° | 109.4° |
| C1 | C6 | C5 | 111.2° | 109.5° |
| C1 | C6 | O6 | 109.5° | 109.4° |
| C1 | C6 | H6 | 112.5° | 109.4° |
| H11 | N1 | H12 | 109.8° | 109.5° |
| H11 | N1 | H13 | 109.3° | 109.5° |
| H12 | N1 | H13 | 110.4° | 109.5° |
| C3 | C2 | H21 | 110.3° | 109.5° |
| C3 | C2 | H22 | 109.1° | 109.5° |
| C2 | C3 | N3 | 107.8° | 109.4° |
| C2 | C3 | C4 | 109.8° | 109.5° |
| C2 | C3 | H3 | 111.4° | 109.5° |
| H21 | C2 | H22 | 107.1° | 109.5° |
| N3 | C3 | C4 | 110.9° | 109.5° |
| N3 | C3 | H3 | 107.8° | 109.5° |
| C3 | N3 | H31 | 109.5° | 111.0° |
| C3 | N3 | H32 | 108.2° | 111.0° |
| C4 | C3 | H3 | 109.1° | 109.5° |
| C3 | C4 | O4 | 109.5° | 109.4° |
| C3 | C4 | C5 | 110.8° | 109.5° |
| C3 | C4 | H4 | 107.5° | 109.5° |
| H31 | N3 | H32 | 108.8° | 111.0° |
| O4 | C4 | C5 | 109.4° | 109.5° |
| O4 | C4 | H4 | 110.8° | 109.4° |
| C4 | O4 | HO4 | 109.4° | 114.0° |
| C5 | C4 | H4 | 108.9° | 109.5° |
| C4 | C5 | O5 | 109.3° | 109.5° |
| C4 | C5 | C6 | 111.5° | 109.5° |
| C4 | C5 | H5 | 107.0° | 109.5° |
| O5 | C5 | C6 | 108.5° | 109.5° |
| O5 | C5 | H5 | 114.0° | 109.5° |
| C5 | O5 | HO5 | 109.3° | 114.1° |
| C6 | C5 | H5 | 106.6° | 109.4° |
| C5 | C6 | O6 | 109.5° | 109.5° |
| C5 | C6 | H6 | 106.3° | 109.5° |
| O6 | C6 | H6 | 107.7° | 109.4° |
| C6 | O6 | HO6 | 110.3° | 113.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C2 | C6 | 122.3° | 120.0° |
| N1 | C1 | C2 | H1 | 120.3° | 120.0° |
| N1 | C1 | C6 | H1 | 116.5° | 120.0° |
| C1 | N1 | H11 | H12 | 117.9° | 120.0° |
| C1 | N1 | H11 | H13 | 120.9° | 119.9° |
| C1 | N1 | H12 | H13 | 121.7° | 120.0° |
| N1 | C1 | C2 | C3 | 179.9° | 180.0° |
| N1 | C1 | C2 | H21 | 58.0° | 60.0° |
| N1 | C1 | C2 | H22 | 59.6° | 60.0° |
| N1 | C1 | C6 | C5 | 176.8° | 180.0° |
| N1 | C1 | C6 | O6 | 62.1° | 59.9° |
| N1 | C1 | C6 | H6 | 57.6° | 60.0° |
| C2 | C1 | C6 | H1 | 121.3° | 120.0° |
| C2 | C1 | N1 | H11 | 176.3° | 60.0° |
| C2 | C1 | N1 | H12 | 64.8° | 180.0° |
| C2 | C1 | N1 | H13 | 56.5° | 60.0° |
| C1 | C2 | C3 | H21 | 121.9° | 120.0° |
| C1 | C2 | C3 | H22 | 120.7° | 119.9° |
| C1 | C2 | H21 | H22 | 119.2° | 119.9° |
| C1 | C2 | C3 | N3 | 179.9° | 180.0° |
| C1 | C2 | C3 | C4 | 59.1° | 60.0° |
| C1 | C2 | C3 | H3 | 61.9° | 60.0° |
| C2 | C1 | C6 | C5 | 54.5° | 60.0° |
| C2 | C1 | C6 | O6 | 175.7° | 180.0° |
| C2 | C1 | C6 | H6 | 64.6° | 60.1° |
| C6 | C1 | N1 | H11 | 53.4° | 60.0° |
| C6 | C1 | N1 | H12 | 172.2° | 60.0° |
| C6 | C1 | N1 | H13 | 66.5° | 180.0° |
| C6 | C1 | C2 | C3 | 57.6° | 60.0° |
| C6 | C1 | C2 | H21 | 179.6° | 60.0° |
| C6 | C1 | C2 | H22 | 62.8° | 180.0° |
| C1 | C6 | C5 | C4 | 53.5° | 60.0° |
| C1 | C6 | C5 | O5 | 174.0° | 180.0° |
| C1 | C6 | C5 | O6 | 121.1° | 120.0° |
| C1 | C6 | C5 | H6 | 122.8° | 120.0° |
| C1 | C6 | C5 | H5 | 62.9° | 60.0° |
| C1 | C6 | O6 | H6 | 122.7° | 119.9° |
| C1 | C6 | O6 | HO6 | 177.0° | 180.0° |
| H1 | C1 | N1 | H11 | 61.2° | 180.0° |
| H1 | C1 | N1 | H12 | 57.6° | 59.9° |
| H1 | C1 | N1 | H13 | 178.9° | 60.1° |
| H1 | C1 | C2 | C3 | 59.8° | 60.0° |
| H1 | C1 | C2 | H21 | 62.3° | 180.0° |
| H1 | C1 | C2 | H22 | 179.9° | 60.0° |
| H1 | C1 | C6 | C5 | 66.8° | 60.0° |
| H1 | C1 | C6 | O6 | 54.4° | 60.0° |
| H1 | C1 | C6 | H6 | 174.1° | 179.9° |
| H11 | N1 | H12 | H13 | 120.6° | 120.0° |
| C3 | C2 | H21 | H22 | 118.6° | 120.1° |
| C2 | C3 | N3 | C4 | 120.3° | 120.0° |
| C2 | C3 | N3 | H3 | 120.4° | 120.0° |
| C2 | C3 | C4 | H3 | 122.4° | 120.0° |
| C2 | C3 | N3 | H31 | 65.0° | 180.0° |
| C2 | C3 | N3 | H32 | 53.5° | 56.0° |
| C2 | C3 | C4 | O4 | 178.8° | 179.9° |
| C2 | C3 | C4 | C5 | 58.1° | 60.1° |
| C2 | C3 | C4 | H4 | 60.8° | 60.0° |
| H21 | C2 | C3 | N3 | 58.0° | 60.0° |
| H21 | C2 | C3 | C4 | 179.0° | 59.9° |
| H21 | C2 | C3 | H3 | 60.0° | 180.0° |
| H22 | C2 | C3 | N3 | 59.4° | 60.1° |
| H22 | C2 | C3 | C4 | 61.6° | 180.0° |
| H22 | C2 | C3 | H3 | 177.4° | 59.9° |
| N3 | C3 | C4 | H3 | 118.6° | 120.1° |
| C3 | N3 | H31 | H32 | 118.1° | 124.0° |
| N3 | C3 | C4 | O4 | 62.1° | 60.0° |
| N3 | C3 | C4 | C5 | 177.1° | 180.0° |
| N3 | C3 | C4 | H4 | 58.3° | 59.9° |
| C4 | C3 | N3 | H31 | 174.8° | 60.0° |
| C4 | C3 | N3 | H32 | 66.7° | 63.9° |
| C3 | C4 | O4 | C5 | 121.6° | 120.0° |
| C3 | C4 | O4 | H4 | 118.4° | 120.0° |
| C3 | C4 | C5 | H4 | 118.0° | 120.1° |
| C3 | C4 | O4 | HO4 | 180.0° | 180.0° |
| C3 | C4 | C5 | O5 | 175.5° | 180.0° |
| C3 | C4 | C5 | C6 | 55.6° | 60.0° |
| C3 | C4 | C5 | H5 | 60.6° | 59.9° |
| H3 | C3 | N3 | H31 | 55.4° | 60.0° |
| H3 | C3 | N3 | H32 | 173.9° | 176.0° |
| H3 | C3 | C4 | O4 | 56.4° | 60.0° |
| H3 | C3 | C4 | C5 | 64.3° | 59.9° |
| H3 | C3 | C4 | H4 | 176.8° | 180.0° |
| O4 | C4 | C5 | H4 | 121.2° | 120.0° |
| O4 | C4 | C5 | O5 | 63.7° | 60.0° |
| O4 | C4 | C5 | C6 | 176.3° | 180.0° |
| O4 | C4 | C5 | H5 | 60.2° | 60.0° |
| C5 | C4 | O4 | HO4 | 58.4° | 60.0° |
| C4 | C5 | O5 | C6 | 121.8° | 120.0° |
| C4 | C5 | O5 | H5 | 119.6° | 120.0° |
| C4 | C5 | C6 | H5 | 116.4° | 120.0° |
| C4 | C5 | O5 | HO5 | 180.0° | 60.0° |
| C4 | C5 | C6 | O6 | 174.6° | 180.0° |
| C4 | C5 | C6 | H6 | 69.3° | 60.0° |
| H4 | C4 | O4 | HO4 | 61.6° | 60.0° |
| H4 | C4 | C5 | O5 | 57.5° | 60.0° |
| H4 | C4 | C5 | C6 | 62.5° | 60.0° |
| H4 | C4 | C5 | H5 | 178.6° | 180.0° |
| O5 | C5 | C6 | H5 | 123.1° | 120.0° |
| O5 | C5 | C6 | O6 | 64.9° | 60.0° |
| O5 | C5 | C6 | H6 | 51.2° | 60.0° |
| C6 | C5 | O5 | HO5 | 58.2° | 180.0° |
| C5 | C6 | O6 | H6 | 115.2° | 120.1° |
| C5 | C6 | O6 | HO6 | 54.8° | 60.0° |
| H5 | C5 | O5 | HO5 | 60.4° | 60.0° |
| H5 | C5 | C6 | O6 | 58.2° | 60.0° |
| H5 | C5 | C6 | H6 | 174.3° | 180.0° |
| H6 | C6 | O6 | HO6 | 60.3° | 60.1° |
