NXD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | sing | 1.51Å | 1.54Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C10 | O10 | doub | 1.21Å | 1.23Å | |
| C10 | N5 | sing | 1.35Å | 1.34Å | |
| N5 | C5 | sing | 1.47Å | 1.47Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | O4 | sing | 1.43Å | 1.43Å | |
| C4 | C3 | sing | 1.53Å | 1.54Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C3 | C2 | sing | 1.53Å | 1.55Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C2 | C1 | sing | 1.51Å | 1.54Å | |
| C2 | O2 | sing | 1.43Å | 1.45Å | |
| C2 | O6 | sing | 1.43Å | 1.47Å | |
| C1 | O1B | sing | 1.34Å | 1.23Å | |
| C1 | O1A | doub | 1.21Å | 1.23Å | |
| O1B | HO1B | sing | 0.97Å | 0.95Å | |
| O2 | CB | sing | 1.43Å | 1.45Å | |
| CB | HB1 | sing | 1.09Å | 1.10Å | |
| CB | HB2 | sing | 1.09Å | 1.10Å | |
| CB | HB3 | sing | 1.09Å | 1.10Å | |
| O6 | C6 | sing | 1.43Å | 1.45Å | |
| C6 | C7 | sing | 1.53Å | 1.54Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | O7 | sing | 1.43Å | 1.44Å | |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å | |
| C8 | O8 | sing | 1.43Å | 1.44Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| C9 | NAB | sing | 1.47Å | 1.47Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| NAB | CAC | sing | 1.35Å | 1.33Å | |
| NAB | HAB | sing | 0.97Å | 1.00Å | |
| CAC | OAD | doub | 1.21Å | 1.23Å | |
| CAC | CAF | sing | 1.49Å | 1.53Å | |
| CAF | OAG | doub | 1.21Å | 1.23Å | |
| CAF | NAK | sing | 1.35Å | 1.33Å | |
| NAK | HAK1 | sing | 0.97Å | 1.00Å | |
| NAK | HAK2 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | H111 | 109.5° | 109.5° |
| C10 | C11 | H113 | 109.4° | 109.5° |
| C10 | C11 | H112 | 109.5° | 109.5° |
| C11 | C10 | O10 | 120.5° | 120.0° |
| C11 | C10 | N5 | 116.6° | 120.0° |
| H111 | C11 | H113 | 109.5° | 109.4° |
| H111 | C11 | H112 | 109.5° | 109.4° |
| H113 | C11 | H112 | 109.5° | 109.5° |
| O10 | C10 | N5 | 122.9° | 120.0° |
| C10 | N5 | C5 | 124.3° | 120.0° |
| C10 | N5 | HN5 | 117.9° | 120.0° |
| C5 | N5 | HN5 | 117.8° | 120.0° |
| N5 | C5 | C4 | 110.5° | 109.6° |
| N5 | C5 | C6 | 109.5° | 109.6° |
| N5 | C5 | H5 | 108.8° | 109.5° |
| C4 | C5 | C6 | 109.5° | 109.0° |
| C4 | C5 | H5 | 108.8° | 109.5° |
| C5 | C4 | O4 | 109.2° | 109.7° |
| C5 | C4 | C3 | 111.0° | 108.7° |
| C5 | C4 | H4 | 108.7° | 109.6° |
| C6 | C5 | H5 | 109.7° | 109.6° |
| C5 | C6 | O6 | 110.1° | 109.8° |
| C5 | C6 | C7 | 114.7° | 109.4° |
| C5 | C6 | H6 | 104.8° | 109.5° |
| O4 | C4 | C3 | 109.7° | 109.6° |
| O4 | C4 | H4 | 110.0° | 109.6° |
| C4 | O4 | HO4 | 109.5° | 106.8° |
| C3 | C4 | H4 | 108.2° | 109.6° |
| C4 | C3 | C2 | 111.7° | 109.0° |
| C4 | C3 | H32 | 108.3° | 109.6° |
| C4 | C3 | H31 | 108.7° | 109.6° |
| C2 | C3 | H32 | 108.2° | 109.5° |
| C2 | C3 | H31 | 108.8° | 109.5° |
| C3 | C2 | C1 | 109.5° | 109.4° |
| C3 | C2 | O2 | 108.4° | 109.5° |
| C3 | C2 | O6 | 110.5° | 109.8° |
| H32 | C3 | H31 | 111.2° | 109.7° |
| C1 | C2 | O2 | 109.7° | 109.4° |
| C1 | C2 | O6 | 110.8° | 109.3° |
| C2 | C1 | O1B | 120.3° | 120.0° |
| C2 | C1 | O1A | 120.5° | 120.0° |
| O2 | C2 | O6 | 108.0° | 109.4° |
| C2 | O2 | CB | 115.0° | 106.9° |
| C2 | O6 | C6 | 115.6° | 107.6° |
| O1B | C1 | O1A | 119.3° | 120.0° |
| C1 | O1B | HO1B | 109.5° | 120.0° |
| O2 | CB | HB1 | 109.5° | 109.4° |
| O2 | CB | HB2 | 109.5° | 109.5° |
| O2 | CB | HB3 | 109.5° | 109.5° |
| HB1 | CB | HB2 | 109.5° | 109.5° |
| HB1 | CB | HB3 | 109.5° | 109.4° |
| HB2 | CB | HB3 | 109.4° | 109.5° |
| O6 | C6 | C7 | 107.9° | 109.3° |
| O6 | C6 | H6 | 112.1° | 109.4° |
| C7 | C6 | H6 | 107.2° | 109.4° |
| C6 | C7 | O7 | 110.2° | 109.5° |
| C6 | C7 | C8 | 112.1° | 109.5° |
| C6 | C7 | H7 | 107.4° | 109.5° |
| O7 | C7 | C8 | 110.1° | 109.4° |
| O7 | C7 | H7 | 109.5° | 109.5° |
| C7 | O7 | HO7 | 109.5° | 106.8° |
| C8 | C7 | H7 | 107.4° | 109.4° |
| C7 | C8 | O8 | 111.0° | 109.4° |
| C7 | C8 | C9 | 109.5° | 109.5° |
| C7 | C8 | H8 | 108.6° | 109.4° |
| O8 | C8 | C9 | 110.0° | 109.5° |
| O8 | C8 | H8 | 108.1° | 109.4° |
| C8 | O8 | HO8 | 109.5° | 106.8° |
| C9 | C8 | H8 | 109.6° | 109.5° |
| C8 | C9 | NAB | 111.9° | 109.5° |
| C8 | C9 | H92 | 108.1° | 109.5° |
| C8 | C9 | H91 | 108.7° | 109.5° |
| NAB | C9 | H92 | 108.1° | 109.4° |
| NAB | C9 | H91 | 108.7° | 109.5° |
| C9 | NAB | CAC | 123.7° | 120.0° |
| C9 | NAB | HAB | 118.2° | 120.0° |
| H92 | C9 | H91 | 111.4° | 109.4° |
| CAC | NAB | HAB | 118.1° | 120.0° |
| NAB | CAC | OAD | 124.0° | 120.0° |
| NAB | CAC | CAF | 116.9° | 120.0° |
| OAD | CAC | CAF | 119.1° | 120.0° |
| CAC | CAF | OAG | 117.1° | 120.0° |
| CAC | CAF | NAK | 120.0° | 120.0° |
| OAG | CAF | NAK | 122.9° | 120.0° |
| CAF | NAK | HAK1 | 125.5° | 120.0° |
| CAF | NAK | HAK2 | 109.0° | 120.0° |
| HAK1 | NAK | HAK2 | 125.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | H111 | H113 | 119.9° | 120.0° |
| C10 | C11 | H111 | H112 | 120.0° | 120.0° |
| C10 | C11 | H113 | H112 | 120.0° | 120.0° |
| C11 | C10 | O10 | N5 | 179.7° | 179.9° |
| C11 | C10 | N5 | C5 | 1.1° | 180.0° |
| C11 | C10 | N5 | HN5 | 178.9° | 0.0° |
| H111 | C11 | H113 | H112 | 120.0° | 119.9° |
| H111 | C11 | C10 | O10 | 172.2° | 180.0° |
| H111 | C11 | C10 | N5 | 8.1° | 0.0° |
| H113 | C11 | C10 | O10 | 52.2° | 60.1° |
| H113 | C11 | C10 | N5 | 128.0° | 120.0° |
| H112 | C11 | C10 | O10 | 67.8° | 60.0° |
| H112 | C11 | C10 | N5 | 111.9° | 120.0° |
| O10 | C10 | N5 | C5 | 179.2° | 0.0° |
| O10 | C10 | N5 | HN5 | 0.8° | 179.9° |
| C10 | N5 | C5 | HN5 | 180.0° | 179.9° |
| C10 | N5 | C5 | C4 | 113.3° | 85.0° |
| C10 | N5 | C5 | C6 | 125.9° | 155.5° |
| C10 | N5 | C5 | H5 | 6.0° | 35.2° |
| N5 | C5 | C4 | C6 | 120.7° | 119.9° |
| N5 | C5 | C4 | H5 | 119.3° | 120.2° |
| N5 | C5 | C6 | H5 | 119.3° | 120.2° |
| N5 | C5 | C4 | O4 | 62.5° | 66.5° |
| N5 | C5 | C4 | C3 | 176.3° | 173.7° |
| N5 | C5 | C4 | H4 | 57.5° | 53.9° |
| N5 | C5 | C6 | O6 | 178.7° | 178.8° |
| N5 | C5 | C6 | C7 | 59.3° | 58.8° |
| N5 | C5 | C6 | H6 | 58.0° | 61.0° |
| HN5 | N5 | C5 | C4 | 66.7° | 94.9° |
| HN5 | N5 | C5 | C6 | 54.1° | 24.6° |
| HN5 | N5 | C5 | H5 | 174.0° | 144.9° |
| C4 | C5 | C6 | H5 | 119.3° | 119.9° |
| C5 | C4 | O4 | C3 | 121.9° | 119.3° |
| C5 | C4 | O4 | H4 | 119.2° | 120.4° |
| C5 | C4 | C3 | H4 | 119.2° | 119.8° |
| C5 | C4 | O4 | HO4 | 120.3° | 179.2° |
| C5 | C4 | C3 | C2 | 52.6° | 53.7° |
| C5 | C4 | C3 | H32 | 66.4° | 66.1° |
| C5 | C4 | C3 | H31 | 172.6° | 173.5° |
| C4 | C5 | C6 | O6 | 57.4° | 61.3° |
| C4 | C5 | C6 | C7 | 179.4° | 178.7° |
| C4 | C5 | C6 | H6 | 63.4° | 58.8° |
| C6 | C5 | C4 | O4 | 176.7° | 173.6° |
| C6 | C5 | C4 | C3 | 55.6° | 53.8° |
| C6 | C5 | C4 | H4 | 63.3° | 66.0° |
| C5 | C6 | O6 | C2 | 58.7° | 67.6° |
| C5 | C6 | O6 | C7 | 125.9° | 120.0° |
| C5 | C6 | O6 | H6 | 116.3° | 120.2° |
| C5 | C6 | C7 | H6 | 115.9° | 119.9° |
| C5 | C6 | C7 | O7 | 64.2° | 55.0° |
| C5 | C6 | C7 | C8 | 172.7° | 175.0° |
| C5 | C6 | C7 | H7 | 55.0° | 65.1° |
| H5 | C5 | C4 | O4 | 56.8° | 53.7° |
| H5 | C5 | C4 | C3 | 64.3° | 66.1° |
| H5 | C5 | C4 | H4 | 176.8° | 174.1° |
| H5 | C5 | C6 | O6 | 62.0° | 58.6° |
| H5 | C5 | C6 | C7 | 60.0° | 61.4° |
| H5 | C5 | C6 | H6 | 177.3° | 178.7° |
| O4 | C4 | C3 | H4 | 120.0° | 120.3° |
| O4 | C4 | C3 | C2 | 173.5° | 173.6° |
| O4 | C4 | C3 | H32 | 54.4° | 53.8° |
| O4 | C4 | C3 | H31 | 66.5° | 66.6° |
| C3 | C4 | O4 | HO4 | 117.8° | 59.9° |
| C4 | C3 | C2 | H32 | 119.1° | 119.9° |
| C4 | C3 | C2 | H31 | 120.0° | 119.9° |
| C4 | C3 | H32 | H31 | 119.4° | 120.3° |
| C4 | C3 | C2 | C1 | 72.2° | 58.8° |
| C4 | C3 | C2 | O2 | 168.2° | 178.6° |
| C4 | C3 | C2 | O6 | 50.1° | 61.2° |
| H4 | C4 | O4 | HO4 | 1.1° | 60.4° |
| H4 | C4 | C3 | C2 | 66.5° | 66.1° |
| H4 | C4 | C3 | H32 | 174.4° | 174.1° |
| H4 | C4 | C3 | H31 | 53.5° | 53.7° |
| C2 | C3 | H32 | H31 | 119.4° | 120.2° |
| C3 | C2 | C1 | O2 | 118.8° | 119.9° |
| C3 | C2 | C1 | O6 | 122.1° | 120.3° |
| C3 | C2 | O2 | O6 | 119.7° | 120.4° |
| C3 | C2 | C1 | O1B | 46.4° | 154.6° |
| C3 | C2 | C1 | O1A | 133.7° | 25.4° |
| C3 | C2 | O2 | CB | 172.5° | 176.3° |
| C3 | C2 | O6 | C6 | 54.6° | 67.6° |
| H32 | C3 | C2 | C1 | 168.8° | 178.7° |
| H32 | C3 | C2 | O2 | 49.2° | 61.5° |
| H32 | C3 | C2 | O6 | 69.0° | 58.6° |
| H31 | C3 | C2 | C1 | 47.8° | 61.1° |
| H31 | C3 | C2 | O2 | 71.8° | 58.8° |
| H31 | C3 | C2 | O6 | 170.1° | 178.9° |
| C1 | C2 | O2 | O6 | 120.8° | 119.7° |
| C2 | C1 | O1B | O1A | 180.0° | 180.0° |
| C2 | C1 | O1B | HO1B | 180.0° | 180.0° |
| C1 | C2 | O2 | CB | 68.0° | 63.8° |
| C1 | C2 | O6 | C6 | 66.9° | 52.5° |
| O2 | C2 | C1 | O1B | 72.4° | 85.5° |
| O2 | C2 | C1 | O1A | 107.5° | 94.5° |
| C2 | O2 | CB | HB1 | 157.1° | 54.1° |
| C2 | O2 | CB | HB2 | 82.9° | 66.0° |
| C2 | O2 | CB | HB3 | 37.1° | 174.0° |
| O2 | C2 | O6 | C6 | 173.0° | 172.3° |
| O6 | C2 | C1 | O1B | 168.4° | 34.2° |
| O6 | C2 | C1 | O1A | 11.6° | 145.8° |
| O6 | C2 | O2 | CB | 52.8° | 55.9° |
| C2 | O6 | C6 | C7 | 175.4° | 172.4° |
| C2 | O6 | C6 | H6 | 57.6° | 52.6° |
| O1A | C1 | O1B | HO1B | 0.0° | 0.0° |
| O2 | CB | HB1 | HB2 | 120.0° | 120.0° |
| O2 | CB | HB1 | HB3 | 120.0° | 120.0° |
| O2 | CB | HB2 | HB3 | 120.0° | 120.1° |
| HB1 | CB | HB2 | HB3 | 120.0° | 119.9° |
| O6 | C6 | C7 | H6 | 120.9° | 119.8° |
| O6 | C6 | C7 | O7 | 59.0° | 65.3° |
| O6 | C6 | C7 | C8 | 64.1° | 54.7° |
| O6 | C6 | C7 | H7 | 178.1° | 174.7° |
| C6 | C7 | O7 | C8 | 124.2° | 120.0° |
| C6 | C7 | O7 | H7 | 117.9° | 120.0° |
| C6 | C7 | C8 | H7 | 117.8° | 120.0° |
| C6 | C7 | O7 | HO7 | 47.0° | 59.9° |
| C6 | C7 | C8 | O8 | 32.5° | 60.0° |
| C6 | C7 | C8 | C9 | 154.1° | 180.0° |
| C6 | C7 | C8 | H8 | 86.2° | 60.0° |
| H6 | C6 | C7 | O7 | 179.8° | 174.9° |
| H6 | C6 | C7 | C8 | 56.8° | 65.1° |
| H6 | C6 | C7 | H7 | 61.0° | 54.8° |
| O7 | C7 | C8 | H7 | 119.2° | 120.0° |
| O7 | C7 | C8 | O8 | 155.6° | NaN° |
| O7 | C7 | C8 | C9 | 82.8° | 60.0° |
| O7 | C7 | C8 | H8 | 36.8° | 60.1° |
| C8 | C7 | O7 | HO7 | 171.2° | 60.1° |
| C7 | C8 | O8 | C9 | 121.3° | 120.0° |
| C7 | C8 | O8 | H8 | 119.0° | 119.9° |
| C7 | C8 | C9 | H8 | 119.1° | 120.0° |
| C7 | C8 | O8 | HO8 | 179.6° | 60.0° |
| C7 | C8 | C9 | NAB | 165.1° | 175.0° |
| C7 | C8 | C9 | H92 | 75.9° | 55.0° |
| C7 | C8 | C9 | H91 | 45.1° | 65.0° |
| H7 | C7 | O7 | HO7 | 70.9° | 180.0° |
| H7 | C7 | C8 | O8 | 85.3° | 60.0° |
| H7 | C7 | C8 | C9 | 36.4° | 60.0° |
| H7 | C7 | C8 | H8 | 156.0° | 180.0° |
| O8 | C8 | C9 | H8 | 118.7° | 120.0° |
| O8 | C8 | C9 | NAB | 72.7° | 65.1° |
| O8 | C8 | C9 | H92 | 46.3° | 175.0° |
| O8 | C8 | C9 | H91 | 167.3° | 55.0° |
| C9 | C8 | O8 | HO8 | 58.3° | 60.0° |
| C8 | C9 | NAB | H92 | 119.0° | 120.0° |
| C8 | C9 | NAB | H91 | 120.0° | 120.0° |
| C8 | C9 | H92 | H91 | 119.3° | 120.1° |
| C8 | C9 | NAB | CAC | 81.9° | 180.0° |
| C8 | C9 | NAB | HAB | 98.1° | 0.0° |
| H8 | C8 | O8 | HO8 | 61.3° | 180.0° |
| H8 | C8 | C9 | NAB | 46.1° | 55.0° |
| H8 | C8 | C9 | H92 | 165.1° | 65.0° |
| H8 | C8 | C9 | H91 | 73.9° | 175.0° |
| NAB | C9 | H92 | H91 | 119.3° | 120.0° |
| C9 | NAB | CAC | HAB | 180.0° | 180.0° |
| C9 | NAB | CAC | OAD | 0.6° | 0.0° |
| C9 | NAB | CAC | CAF | 179.6° | 180.0° |
| H92 | C9 | NAB | CAC | 159.1° | 60.0° |
| H92 | C9 | NAB | HAB | 20.9° | 120.0° |
| H91 | C9 | NAB | CAC | 38.1° | 60.0° |
| H91 | C9 | NAB | HAB | 141.9° | 120.0° |
| NAB | CAC | OAD | CAF | 179.8° | 180.0° |
| NAB | CAC | CAF | OAG | 0.4° | 0.0° |
| NAB | CAC | CAF | NAK | 179.9° | 180.0° |
| HAB | NAB | CAC | OAD | 179.4° | 180.0° |
| HAB | NAB | CAC | CAF | 0.4° | 0.0° |
| OAD | CAC | CAF | OAG | 179.8° | 179.9° |
| OAD | CAC | CAF | NAK | 0.1° | 0.0° |
| CAC | CAF | OAG | NAK | 179.7° | 180.0° |
| CAC | CAF | NAK | HAK1 | 179.8° | 0.0° |
| CAC | CAF | NAK | HAK2 | 0.1° | 180.0° |
| OAG | CAF | NAK | HAK1 | 0.1° | 180.0° |
| OAG | CAF | NAK | HAK2 | 179.9° | 0.0° |
| CAF | NAK | HAK1 | HAK2 | 180.0° | 180.0° |
