ICP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1A | C2A | sing | 1.33Å | 1.38Å | |
| N1A | C6A | doub | 1.31Å | 1.37Å | |
| C2A | CM2 | sing | 1.51Å | 1.45Å | |
| C2A | N3A | doub | 1.30Å | 1.32Å | |
| CM2 | HM21 | sing | 1.09Å | 1.11Å | |
| CM2 | HM22 | sing | 1.09Å | 1.11Å | |
| CM2 | HM23 | sing | 1.09Å | 1.12Å | |
| N3A | C4A | sing | 1.35Å | 1.38Å | |
| C4A | N4A | doub | 1.31Å | 1.33Å | |
| C4A | C5A | sing | 1.49Å | 1.47Å | |
| N4A | HN4 | sing | 0.97Å | 1.02Å | |
| C5A | C6A | sing | 1.47Å | 1.37Å | |
| C5A | C7A | doub | 1.36Å | 1.50Å | |
| C6A | H6A1 | sing | 1.08Å | 1.10Å | |
| C7A | H7A1 | sing | 1.08Å | 1.10Å | |
| C7A | H7A2 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2A | N1A | C6A | 119.2° | 122.4° |
| N1A | C2A | CM2 | 116.4° | 117.8° |
| N1A | C2A | N3A | 123.0° | 124.4° |
| N1A | C6A | C5A | 121.9° | 118.1° |
| N1A | C6A | H6A1 | 119.1° | 121.0° |
| CM2 | C2A | N3A | 120.6° | 117.8° |
| C2A | CM2 | HM21 | 116.4° | 109.5° |
| C2A | CM2 | HM22 | 109.7° | 109.5° |
| C2A | CM2 | HM23 | 109.7° | 109.5° |
| C2A | N3A | C4A | 119.2° | 121.3° |
| HM21 | CM2 | HM22 | 109.7° | 109.4° |
| HM21 | CM2 | HM23 | 109.7° | 109.5° |
| HM22 | CM2 | HM23 | 100.5° | 109.4° |
| N3A | C4A | N4A | 116.8° | 121.3° |
| N3A | C4A | C5A | 119.9° | 117.4° |
| N4A | C4A | C5A | 123.3° | 121.3° |
| C4A | N4A | HN4 | 100.9° | 120.0° |
| C4A | C5A | C6A | 116.9° | 116.4° |
| C4A | C5A | C7A | 124.6° | 121.8° |
| C6A | C5A | C7A | 118.5° | 121.8° |
| C5A | C6A | H6A1 | 119.1° | 121.0° |
| C5A | C7A | H7A1 | 118.5° | 120.0° |
| C5A | C7A | H7A2 | 124.6° | 120.0° |
| H7A1 | C7A | H7A2 | 116.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1A | C2A | CM2 | N3A | 179.9° | 179.9° |
| N1A | C2A | CM2 | HM21 | 179.9° | 0.1° |
| N1A | C2A | CM2 | HM22 | 54.8° | 119.9° |
| N1A | C2A | CM2 | HM23 | 54.8° | 120.2° |
| N1A | C2A | N3A | C4A | 0.1° | 0.2° |
| C2A | N1A | C6A | C5A | 0.1° | 0.4° |
| C2A | N1A | C6A | H6A1 | 179.9° | 179.8° |
| C6A | N1A | C2A | CM2 | 180.0° | 179.7° |
| C6A | N1A | C2A | N3A | 0.1° | 0.4° |
| N1A | C6A | C5A | C4A | 0.1° | 0.2° |
| N1A | C6A | C5A | H6A1 | 180.0° | 179.8° |
| N1A | C6A | C5A | C7A | 180.0° | 179.8° |
| C2A | CM2 | HM21 | HM22 | 125.3° | 120.0° |
| C2A | CM2 | HM21 | HM23 | 125.2° | 120.1° |
| C2A | CM2 | HM22 | HM23 | 115.5° | 120.0° |
| CM2 | C2A | N3A | C4A | 180.0° | 180.0° |
| N3A | C2A | CM2 | HM21 | 0.1° | 180.0° |
| N3A | C2A | CM2 | HM22 | 125.4° | 60.0° |
| N3A | C2A | CM2 | HM23 | 125.1° | 59.9° |
| C2A | N3A | C4A | N4A | 180.0° | 179.9° |
| C2A | N3A | C4A | C5A | 0.1° | 0.0° |
| HM21 | CM2 | HM22 | HM23 | 115.5° | 120.0° |
| N3A | C4A | N4A | C5A | 179.9° | 179.9° |
| N3A | C4A | N4A | HN4 | 60.8° | 0.1° |
| N3A | C4A | C5A | C6A | 0.1° | 0.0° |
| N3A | C4A | C5A | C7A | 180.0° | 180.0° |
| N4A | C4A | C5A | C6A | 179.9° | 180.0° |
| N4A | C4A | C5A | C7A | 0.1° | 0.1° |
| C5A | C4A | N4A | HN4 | 119.1° | 180.0° |
| C4A | C5A | C6A | C7A | 179.9° | 180.0° |
| C4A | C5A | C6A | H6A1 | 180.0° | 179.9° |
| C4A | C5A | C7A | H7A1 | 0.1° | 180.0° |
| C4A | C5A | C7A | H7A2 | 180.0° | 0.0° |
| C6A | C5A | C7A | H7A1 | 180.0° | 0.0° |
| C6A | C5A | C7A | H7A2 | 0.1° | 180.0° |
| C7A | C5A | C6A | H6A1 | 0.1° | 0.0° |
| C5A | C7A | H7A1 | H7A2 | 179.9° | 180.0° |
