XRX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C4 | sing | 1.47Å | 1.49Å | |
| N1 | C7 | sing | 1.47Å | 1.49Å | |
| N1 | C10 | sing | 1.47Å | 1.48Å | |
| C2 | O3 | sing | 1.45Å | 1.42Å | |
| C2 | C8 | sing | 1.53Å | 1.53Å | |
| O3 | C9 | sing | 1.35Å | 1.35Å | |
| N5 | C9 | sing | 1.35Å | 1.37Å | |
| N5 | C12 | sing | 1.46Å | 1.46Å | |
| N5 | C13 | sing | 1.47Å | 1.47Å | |
| O6 | C9 | doub | 1.21Å | 1.22Å | |
| C7 | C8 | sing | 1.53Å | 1.55Å | |
| C7 | C11 | sing | 1.53Å | 1.55Å | |
| C4 | H41C | sing | 1.09Å | 1.10Å | |
| C4 | H42C | sing | 1.09Å | 1.10Å | |
| C4 | H43C | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| C2 | H21C | sing | 1.09Å | 1.10Å | |
| C2 | H22C | sing | 1.09Å | 1.10Å | |
| C8 | H81C | sing | 1.09Å | 1.10Å | |
| C8 | H82C | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H123 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H133 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | N1 | C7 | 113.6° | 111.0° |
| C4 | N1 | C10 | 111.6° | 111.0° |
| N1 | C4 | H41C | 109.5° | 109.4° |
| N1 | C4 | H42C | 109.5° | 109.5° |
| N1 | C4 | H43C | 109.4° | 109.5° |
| C7 | N1 | C10 | 114.2° | 111.0° |
| N1 | C7 | C8 | 110.9° | 109.5° |
| N1 | C7 | C11 | 113.2° | 109.5° |
| N1 | C7 | H7 | 108.3° | 109.5° |
| N1 | C10 | H101 | 109.5° | 109.5° |
| N1 | C10 | H102 | 109.5° | 109.5° |
| N1 | C10 | H103 | 109.5° | 109.5° |
| O3 | C2 | C8 | 108.4° | 109.5° |
| C2 | O3 | C9 | 114.9° | 117.0° |
| O3 | C2 | H21C | 109.7° | 109.5° |
| O3 | C2 | H22C | 109.8° | 109.5° |
| C2 | C8 | C7 | 116.8° | 109.5° |
| C8 | C2 | H21C | 109.7° | 109.5° |
| C8 | C2 | H22C | 109.7° | 109.4° |
| C2 | C8 | H81C | 107.6° | 109.4° |
| C2 | C8 | H82C | 107.6° | 109.4° |
| O3 | C9 | N5 | 110.5° | 120.0° |
| O3 | C9 | O6 | 123.8° | 120.0° |
| C9 | N5 | C12 | 118.2° | 120.0° |
| C9 | N5 | C13 | 121.6° | 120.0° |
| N5 | C9 | O6 | 125.2° | 120.0° |
| C12 | N5 | C13 | 118.7° | 120.0° |
| N5 | C12 | H121 | 109.5° | 109.4° |
| N5 | C12 | H122 | 109.4° | 109.5° |
| N5 | C12 | H123 | 109.5° | 109.5° |
| N5 | C13 | H131 | 109.5° | 109.5° |
| N5 | C13 | H132 | 109.5° | 109.4° |
| N5 | C13 | H133 | 109.5° | 109.5° |
| C8 | C7 | C11 | 108.9° | 109.5° |
| C8 | C7 | H7 | 107.7° | 109.5° |
| C7 | C8 | H81C | 107.6° | 109.6° |
| C7 | C8 | H82C | 107.6° | 109.5° |
| C11 | C7 | H7 | 107.6° | 109.4° |
| C7 | C11 | H111 | 109.5° | 109.5° |
| C7 | C11 | H112 | 109.4° | 109.5° |
| C7 | C11 | H113 | 109.5° | 109.5° |
| H41C | C4 | H42C | 109.5° | 109.5° |
| H41C | C4 | H43C | 109.5° | 109.5° |
| H42C | C4 | H43C | 109.5° | 109.5° |
| H101 | C10 | H102 | 109.5° | 109.5° |
| H101 | C10 | H103 | 109.5° | 109.4° |
| H102 | C10 | H103 | 109.4° | 109.4° |
| H21C | C2 | H22C | 109.5° | 109.5° |
| H81C | C8 | H82C | 109.5° | 109.5° |
| H121 | C12 | H122 | 109.5° | 109.5° |
| H121 | C12 | H123 | 109.4° | 109.4° |
| H122 | C12 | H123 | 109.5° | 109.5° |
| H131 | C13 | H132 | 109.5° | 109.4° |
| H131 | C13 | H133 | 109.5° | 109.5° |
| H132 | C13 | H133 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H111 | C11 | H113 | 109.4° | 109.5° |
| H112 | C11 | H113 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | N1 | C7 | C10 | 129.5° | 124.0° |
| C4 | N1 | C7 | C8 | 64.9° | 61.0° |
| C4 | N1 | C7 | C11 | 58.0° | 59.0° |
| N1 | C4 | H41C | H42C | 120.0° | 120.0° |
| N1 | C4 | H41C | H43C | 120.0° | 120.0° |
| N1 | C4 | H42C | H43C | 120.0° | 120.0° |
| C4 | N1 | C7 | H7 | 177.2° | 178.9° |
| C4 | N1 | C10 | H101 | 180.0° | 56.0° |
| C4 | N1 | C10 | H102 | 60.0° | 176.1° |
| C4 | N1 | C10 | H103 | 60.0° | 63.9° |
| N1 | C7 | C8 | C2 | 55.8° | 65.0° |
| N1 | C7 | C8 | C11 | 125.2° | 120.0° |
| N1 | C7 | C8 | H7 | 118.3° | 120.1° |
| N1 | C7 | C11 | H7 | 119.6° | 120.0° |
| C7 | N1 | C4 | H41C | 180.0° | 60.0° |
| C7 | N1 | C4 | H42C | 60.0° | 180.0° |
| C7 | N1 | C4 | H43C | 60.0° | 60.0° |
| C7 | N1 | C10 | H101 | 49.5° | 180.0° |
| C7 | N1 | C10 | H102 | 70.6° | 60.0° |
| C7 | N1 | C10 | H103 | 169.5° | 60.0° |
| N1 | C7 | C8 | H81C | 176.9° | 175.0° |
| N1 | C7 | C8 | H82C | 65.2° | 54.9° |
| N1 | C7 | C11 | H111 | 180.0° | 60.0° |
| N1 | C7 | C11 | H112 | 60.0° | 180.0° |
| N1 | C7 | C11 | H113 | 60.0° | 60.0° |
| C10 | N1 | C7 | C8 | 165.6° | 175.0° |
| C10 | N1 | C7 | C11 | 71.6° | 65.0° |
| C10 | N1 | C4 | H41C | 49.1° | 176.0° |
| C10 | N1 | C4 | H42C | 70.9° | 56.1° |
| C10 | N1 | C4 | H43C | 169.1° | 64.0° |
| C10 | N1 | C7 | H7 | 47.7° | 55.0° |
| N1 | C10 | H101 | H102 | 120.0° | 120.1° |
| N1 | C10 | H101 | H103 | 120.0° | 120.0° |
| N1 | C10 | H102 | H103 | 120.0° | 120.0° |
| O3 | C2 | C8 | H21C | 119.8° | 120.0° |
| O3 | C2 | C8 | H22C | 119.8° | 120.0° |
| C2 | O3 | C9 | N5 | 172.1° | 180.0° |
| C2 | O3 | C9 | O6 | 15.8° | 0.0° |
| O3 | C2 | C8 | C7 | 85.4° | 180.0° |
| O3 | C2 | H21C | H22C | 120.5° | 120.0° |
| O3 | C2 | C8 | H81C | 153.5° | 59.9° |
| O3 | C2 | C8 | H82C | 35.7° | 60.0° |
| C8 | C2 | O3 | C9 | 178.4° | 180.0° |
| C2 | C8 | C7 | H81C | 121.1° | 120.0° |
| C2 | C8 | C7 | H82C | 121.1° | 119.9° |
| C2 | C8 | C7 | C11 | 178.9° | 175.0° |
| C2 | C8 | C7 | H7 | 62.5° | 55.1° |
| C8 | C2 | H21C | H22C | 120.5° | 120.0° |
| C2 | C8 | H81C | H82C | 116.6° | 119.9° |
| O3 | C9 | N5 | O6 | 171.9° | 179.9° |
| O3 | C9 | N5 | C12 | 169.8° | 180.0° |
| O3 | C9 | N5 | C13 | 3.8° | 0.0° |
| C9 | O3 | C2 | H21C | 61.8° | 60.0° |
| C9 | O3 | C2 | H22C | 58.6° | 60.0° |
| C9 | N5 | C12 | C13 | 166.4° | 180.0° |
| C9 | N5 | C12 | H121 | 180.0° | 90.0° |
| C9 | N5 | C12 | H122 | 60.0° | 150.0° |
| C9 | N5 | C12 | H123 | 60.0° | 29.9° |
| C9 | N5 | C13 | H131 | 180.0° | 0.0° |
| C9 | N5 | C13 | H132 | 60.0° | 120.0° |
| C9 | N5 | C13 | H133 | 60.0° | 120.1° |
| C12 | N5 | C9 | O6 | 2.1° | 0.1° |
| N5 | C12 | H121 | H122 | 120.0° | 120.0° |
| N5 | C12 | H121 | H123 | 120.0° | 119.9° |
| N5 | C12 | H122 | H123 | 120.0° | 120.1° |
| C12 | N5 | C13 | H131 | 14.1° | 179.9° |
| C12 | N5 | C13 | H132 | 134.1° | 60.0° |
| C12 | N5 | C13 | H133 | 105.9° | 60.0° |
| C13 | N5 | C9 | O6 | 168.1° | 180.0° |
| C13 | N5 | C12 | H121 | 13.6° | 90.0° |
| C13 | N5 | C12 | H122 | 106.4° | 30.0° |
| C13 | N5 | C12 | H123 | 133.6° | 150.1° |
| N5 | C13 | H131 | H132 | 120.0° | 119.9° |
| N5 | C13 | H131 | H133 | 120.0° | 120.0° |
| N5 | C13 | H132 | H133 | 120.0° | 120.0° |
| C8 | C7 | C11 | H7 | 116.5° | 119.9° |
| C7 | C8 | C2 | H21C | 34.4° | 59.9° |
| C7 | C8 | C2 | H22C | 154.8° | 60.0° |
| C7 | C8 | H81C | H82C | 116.7° | 120.0° |
| C8 | C7 | C11 | H111 | 56.1° | 180.0° |
| C8 | C7 | C11 | H112 | 63.9° | 59.9° |
| C8 | C7 | C11 | H113 | 176.1° | 60.0° |
| C11 | C7 | C8 | H81C | 57.9° | 55.0° |
| C11 | C7 | C8 | H82C | 60.0° | 65.1° |
| C7 | C11 | H111 | H112 | 120.0° | 120.1° |
| C7 | C11 | H111 | H113 | 120.0° | 120.0° |
| C7 | C11 | H112 | H113 | 120.0° | 120.0° |
| H41C | C4 | H42C | H43C | 120.0° | 120.1° |
| H7 | C7 | C8 | H81C | 58.6° | 65.0° |
| H7 | C7 | C8 | H82C | 176.5° | 175.0° |
| H7 | C7 | C11 | H111 | 60.4° | 60.0° |
| H7 | C7 | C11 | H112 | 179.6° | 60.0° |
| H7 | C7 | C11 | H113 | 59.6° | 180.0° |
| H101 | C10 | H102 | H103 | 120.0° | 119.9° |
| H21C | C2 | C8 | H81C | 86.7° | 180.0° |
| H21C | C2 | C8 | H82C | 155.5° | 60.0° |
| H22C | C2 | C8 | H81C | 33.7° | 60.1° |
| H22C | C2 | C8 | H82C | 84.2° | 180.0° |
| H121 | C12 | H122 | H123 | 120.0° | 120.0° |
| H131 | C13 | H132 | H133 | 120.0° | 120.1° |
| H111 | C11 | H112 | H113 | 120.0° | 120.0° |
