NM3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C8 | sing | 1.47Å | 1.49Å | |
| N1 | C2 | sing | 1.47Å | 1.49Å | |
| N1 | C9 | sing | 1.47Å | 1.49Å | |
| N1 | C10 | sing | 1.47Å | 1.47Å | |
| C11 | C10 | sing | 1.53Å | 95.22Å | |
| O4 | C5 | doub | 1.21Å | 1.25Å | |
| C5 | O7 | sing | 1.34Å | 1.25Å | |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C8 | H81C | sing | 1.09Å | 1.10Å | |
| C8 | H82C | sing | 1.09Å | 1.10Å | |
| C8 | H83C | sing | 1.09Å | 1.10Å | |
| C2 | H21C | sing | 1.09Å | 1.10Å | |
| C2 | H22C | sing | 1.09Å | 1.10Å | |
| C9 | H91C | sing | 1.09Å | 1.10Å | |
| C9 | H92C | sing | 1.09Å | 1.10Å | |
| C9 | H93C | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 0.00Å | |
| C11 | H112 | sing | 1.09Å | 0.00Å | |
| C11 | H113 | sing | 1.09Å | 0.00Å | |
| O7 | H7 | sing | 0.97Å | 0.95Å | |
| C6 | H61C | sing | 1.09Å | 1.10Å | |
| C6 | H62C | sing | 1.09Å | 1.10Å | |
| C3 | H31C | sing | 1.09Å | 1.10Å | |
| C3 | H32C | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | N1 | C2 | 109.0° | 109.5° |
| C8 | N1 | C9 | 110.6° | 109.4° |
| C8 | N1 | C10 | 108.8° | 109.4° |
| N1 | C8 | H81C | 109.5° | 109.4° |
| N1 | C8 | H82C | 109.5° | 109.5° |
| N1 | C8 | H83C | 109.5° | 109.5° |
| C2 | N1 | C9 | 107.6° | 109.5° |
| C2 | N1 | C10 | 112.8° | 109.5° |
| N1 | C2 | C3 | 116.8° | 109.5° |
| N1 | C2 | H21C | 107.6° | 109.4° |
| N1 | C2 | H22C | 107.6° | 109.5° |
| C9 | N1 | C10 | 108.0° | 109.5° |
| N1 | C9 | H91C | 109.5° | 109.5° |
| N1 | C9 | H92C | 109.5° | 109.4° |
| N1 | C9 | H93C | 109.4° | 109.5° |
| N1 | C10 | C11 | 125.6° | 109.4° |
| N1 | C10 | H101 | 105.3° | 109.5° |
| N1 | C10 | H102 | 105.3° | 109.4° |
| C11 | C10 | H101 | 105.3° | 109.5° |
| C11 | C10 | H102 | 105.3° | 109.5° |
| C10 | C11 | H111 | 90.0° | 109.5° |
| C10 | C11 | H112 | 90.0° | 109.4° |
| C10 | C11 | H113 | 90.0° | 109.5° |
| O4 | C5 | O7 | 123.8° | 120.0° |
| O4 | C5 | C6 | 115.6° | 120.0° |
| O7 | C5 | C6 | 120.6° | 120.0° |
| C5 | O7 | H7 | 109.5° | 117.0° |
| C5 | C6 | C3 | 115.5° | 109.5° |
| C5 | C6 | H61C | 108.0° | 109.5° |
| C5 | C6 | H62C | 107.9° | 109.4° |
| C6 | C3 | C2 | 111.4° | 109.4° |
| C3 | C6 | H61C | 107.9° | 109.5° |
| C3 | C6 | H62C | 108.0° | 109.5° |
| C6 | C3 | H31C | 109.0° | 109.5° |
| C6 | C3 | H32C | 109.0° | 109.4° |
| C3 | C2 | H21C | 107.6° | 109.5° |
| C3 | C2 | H22C | 107.6° | 109.5° |
| C2 | C3 | H31C | 109.0° | 109.5° |
| C2 | C3 | H32C | 109.0° | 109.5° |
| H81C | C8 | H82C | 109.5° | 109.4° |
| H81C | C8 | H83C | 109.5° | 109.5° |
| H82C | C8 | H83C | 109.4° | 109.5° |
| H21C | C2 | H22C | 109.5° | 109.5° |
| H91C | C9 | H92C | 109.5° | 109.5° |
| H91C | C9 | H93C | 109.5° | 109.5° |
| H92C | C9 | H93C | 109.5° | 109.5° |
| H101 | C10 | H102 | 109.5° | 109.5° |
| H111 | C11 | H112 | 90.0° | 109.5° |
| H111 | C11 | H113 | 90.0° | 109.5° |
| H112 | C11 | H113 | 90.0° | 109.4° |
| H61C | C6 | H62C | 109.5° | 109.5° |
| H31C | C3 | H32C | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | N1 | C2 | C9 | 119.9° | 120.0° |
| C8 | N1 | C2 | C10 | 121.0° | 120.0° |
| C8 | N1 | C9 | C10 | 119.0° | 120.0° |
| C8 | N1 | C10 | C11 | 65.3° | 60.0° |
| C8 | N1 | C2 | C3 | 68.1° | 60.0° |
| N1 | C8 | H81C | H82C | 120.0° | 120.0° |
| N1 | C8 | H81C | H83C | 120.0° | 120.0° |
| N1 | C8 | H82C | H83C | 120.0° | 120.0° |
| C8 | N1 | C2 | H21C | 53.0° | 180.0° |
| C8 | N1 | C2 | H22C | 170.9° | 60.0° |
| C8 | N1 | C9 | H91C | 180.0° | 60.0° |
| C8 | N1 | C9 | H92C | 60.0° | 180.0° |
| C8 | N1 | C9 | H93C | 60.0° | 60.0° |
| C8 | N1 | C10 | H101 | 172.6° | 60.0° |
| C8 | N1 | C10 | H102 | 56.9° | 180.0° |
| C2 | N1 | C9 | C10 | 122.1° | 120.0° |
| C2 | N1 | C10 | C11 | 55.8° | 180.0° |
| N1 | C2 | C3 | C6 | 175.8° | 180.0° |
| N1 | C2 | C3 | H21C | 121.1° | 119.9° |
| N1 | C2 | C3 | H22C | 121.0° | 120.0° |
| C2 | N1 | C8 | H81C | 180.0° | 60.0° |
| C2 | N1 | C8 | H82C | 60.0° | 180.0° |
| C2 | N1 | C8 | H83C | 60.0° | 60.0° |
| N1 | C2 | H21C | H22C | 116.7° | 120.0° |
| C2 | N1 | C9 | H91C | 61.0° | 180.0° |
| C2 | N1 | C9 | H92C | 59.0° | 60.0° |
| C2 | N1 | C9 | H93C | 179.0° | 60.0° |
| C2 | N1 | C10 | H101 | 66.3° | 60.0° |
| C2 | N1 | C10 | H102 | 178.0° | 60.1° |
| N1 | C2 | C3 | H31C | 63.9° | 60.0° |
| N1 | C2 | C3 | H32C | 55.5° | 60.1° |
| C9 | N1 | C10 | C11 | 174.7° | 59.9° |
| C9 | N1 | C2 | C3 | 172.0° | 60.0° |
| C9 | N1 | C8 | H81C | 61.9° | 180.0° |
| C9 | N1 | C8 | H82C | 58.1° | 60.0° |
| C9 | N1 | C8 | H83C | 178.1° | 60.0° |
| C9 | N1 | C2 | H21C | 67.0° | 60.0° |
| C9 | N1 | C2 | H22C | 51.0° | 180.0° |
| N1 | C9 | H91C | H92C | 120.0° | 119.9° |
| N1 | C9 | H91C | H93C | 120.0° | 120.0° |
| N1 | C9 | H92C | H93C | 120.0° | 120.0° |
| C9 | N1 | C10 | H101 | 52.5° | 180.0° |
| C9 | N1 | C10 | H102 | 63.2° | 60.0° |
| N1 | C10 | C11 | H101 | 122.1° | 120.0° |
| N1 | C10 | C11 | H102 | 122.1° | 119.9° |
| C10 | N1 | C2 | C3 | 52.9° | 180.0° |
| C10 | N1 | C8 | H81C | 56.6° | 60.0° |
| C10 | N1 | C8 | H82C | 176.6° | 60.0° |
| C10 | N1 | C8 | H83C | 63.4° | 180.0° |
| C10 | N1 | C2 | H21C | 173.9° | 60.0° |
| C10 | N1 | C2 | H22C | 68.1° | 59.9° |
| C10 | N1 | C9 | H91C | 61.0° | 60.0° |
| C10 | N1 | C9 | H92C | 179.0° | 60.0° |
| C10 | N1 | C9 | H93C | 59.0° | 180.0° |
| N1 | C10 | H101 | H102 | 112.8° | 120.0° |
| N1 | C10 | C11 | H111 | 90.0° | 60.1° |
| N1 | C10 | C11 | H112 | 90.0° | 180.0° |
| N1 | C10 | C11 | H113 | 90.0° | 60.0° |
| C11 | C10 | H101 | H102 | 112.8° | 120.1° |
| C10 | C11 | H111 | H112 | 90.0° | 120.0° |
| C10 | C11 | H111 | H113 | 90.0° | 120.1° |
| C10 | C11 | H112 | H113 | 90.0° | 120.0° |
| O4 | C5 | O7 | C6 | 176.3° | 180.0° |
| O4 | C5 | C6 | C3 | 173.0° | 0.0° |
| O4 | C5 | O7 | H7 | 0.0° | 0.1° |
| O4 | C5 | C6 | H61C | 66.1° | 120.0° |
| O4 | C5 | C6 | H62C | 52.1° | 120.0° |
| O7 | C5 | C6 | C3 | 10.4° | 180.0° |
| O7 | C5 | C6 | H61C | 110.4° | 60.0° |
| O7 | C5 | C6 | H62C | 131.3° | 60.0° |
| C5 | C6 | C3 | H61C | 120.9° | 120.0° |
| C5 | C6 | C3 | H62C | 120.9° | 119.9° |
| C5 | C6 | C3 | C2 | 79.5° | 180.0° |
| C6 | C5 | O7 | H7 | 176.2° | 180.0° |
| C5 | C6 | H61C | H62C | 117.3° | 120.0° |
| C5 | C6 | C3 | H31C | 40.8° | 60.0° |
| C5 | C6 | C3 | H32C | 160.2° | 60.1° |
| C6 | C3 | C2 | H31C | 120.3° | 120.0° |
| C6 | C3 | C2 | H32C | 120.3° | 119.9° |
| C6 | C3 | C2 | H21C | 63.1° | 60.1° |
| C6 | C3 | C2 | H22C | 54.8° | 60.0° |
| C3 | C6 | H61C | H62C | 117.3° | 120.1° |
| C6 | C3 | H31C | H32C | 119.1° | 120.0° |
| C3 | C2 | H21C | H22C | 116.7° | 120.1° |
| C2 | C3 | C6 | H61C | 159.7° | 60.0° |
| C2 | C3 | C6 | H62C | 41.4° | 60.1° |
| C2 | C3 | H31C | H32C | 119.2° | 120.1° |
| H81C | C8 | H82C | H83C | 120.0° | 120.0° |
| H21C | C2 | C3 | H31C | 57.1° | 59.9° |
| H21C | C2 | C3 | H32C | 176.6° | 180.0° |
| H22C | C2 | C3 | H31C | 175.0° | 180.0° |
| H22C | C2 | C3 | H32C | 65.5° | 59.9° |
| H91C | C9 | H92C | H93C | 120.0° | 120.1° |
| H101 | C10 | C11 | H111 | 90.0° | 59.9° |
| H101 | C10 | C11 | H112 | 90.0° | 60.1° |
| H101 | C10 | C11 | H113 | 90.0° | 180.0° |
| H102 | C10 | C11 | H111 | 90.0° | 180.0° |
| H102 | C10 | C11 | H112 | 90.0° | 60.1° |
| H102 | C10 | C11 | H113 | 90.0° | 59.9° |
| H111 | C11 | H112 | H113 | 90.0° | 120.0° |
| H61C | C6 | C3 | H31C | 80.0° | 180.0° |
| H61C | C6 | C3 | H32C | 39.4° | 59.9° |
| H62C | C6 | C3 | H31C | 161.7° | 60.0° |
| H62C | C6 | C3 | H32C | 78.9° | 180.0° |
