NXB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N15 | C16 | doub | 1.30Å | 1.37Å | Aromatic |
| N15 | C14 | sing | 1.35Å | 1.52Å | Aromatic |
| C16 | N07 | sing | 1.36Å | 1.28Å | Aromatic |
| C03 | C02 | sing | 1.53Å | 1.52Å | |
| C03 | O04 | sing | 1.43Å | 1.40Å | |
| C02 | C19 | sing | 1.53Å | 1.53Å | |
| C02 | N01 | sing | 1.47Å | 1.45Å | |
| N13 | C12 | sing | 1.38Å | 1.45Å | |
| C19 | C17 | sing | 1.53Å | 1.54Å | |
| C19 | O20 | sing | 1.43Å | 1.39Å | |
| C14 | C12 | doub | 1.40Å | 1.37Å | Aromatic |
| C14 | C08 | sing | 1.41Å | 1.41Å | Aromatic |
| C05 | O04 | sing | 1.43Å | 1.39Å | |
| C05 | C17 | sing | 1.53Å | 1.51Å | |
| C05 | C06 | sing | 1.53Å | 1.53Å | |
| N07 | C08 | sing | 1.37Å | 1.26Å | Aromatic |
| N07 | C06 | sing | 1.46Å | 1.45Å | |
| C12 | N11 | sing | 1.33Å | 1.31Å | Aromatic |
| C17 | O18 | sing | 1.43Å | 1.40Å | |
| C08 | N09 | doub | 1.33Å | 1.32Å | Aromatic |
| N11 | C10 | doub | 1.32Å | 1.34Å | Aromatic |
| N09 | C10 | sing | 1.32Å | 1.34Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C02 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.09Å | 1.10Å | |
| C05 | H6 | sing | 1.09Å | 1.10Å | |
| C06 | H7 | sing | 1.09Å | 1.10Å | |
| C06 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| N01 | H11 | sing | 1.01Å | 1.00Å | |
| N01 | H12 | sing | 1.01Å | 1.00Å | |
| N13 | H14 | sing | 0.97Å | 1.00Å | |
| N13 | H15 | sing | 0.97Å | 1.00Å | |
| O18 | H16 | sing | 0.97Å | 0.95Å | |
| O20 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | N15 | C14 | 104.7° | 109.4° |
| N15 | C16 | N07 | 104.7° | 110.0° |
| N15 | C16 | H9 | 127.7° | 125.0° |
| N15 | C14 | C12 | 138.4° | 134.7° |
| N15 | C14 | C08 | 105.0° | 107.1° |
| C16 | N07 | C08 | 122.8° | 107.4° |
| C16 | N07 | C06 | 118.0° | 126.3° |
| N07 | C16 | H9 | 127.7° | 125.0° |
| C02 | C03 | O04 | 109.1° | 109.4° |
| C03 | C02 | C19 | 110.9° | 109.2° |
| C03 | C02 | N01 | 109.4° | 109.5° |
| C03 | C02 | H3 | 107.8° | 109.6° |
| C02 | C03 | H4 | 109.6° | 109.5° |
| C02 | C03 | H5 | 109.6° | 109.5° |
| C03 | O04 | C05 | 104.6° | 114.1° |
| O04 | C03 | H4 | 109.6° | 109.5° |
| O04 | C03 | H5 | 109.6° | 109.4° |
| C19 | C02 | N01 | 112.2° | 109.5° |
| C02 | C19 | C17 | 116.2° | 109.1° |
| C02 | C19 | O20 | 108.8° | 109.6° |
| C19 | C02 | H3 | 107.7° | 109.5° |
| C02 | C19 | H10 | 106.7° | 109.5° |
| N01 | C02 | H3 | 108.7° | 109.5° |
| C02 | N01 | H11 | 109.5° | 111.0° |
| C02 | N01 | H12 | 109.5° | 111.0° |
| N13 | C12 | C14 | 119.8° | 120.7° |
| N13 | C12 | N11 | 120.2° | 120.8° |
| C12 | N13 | H14 | 109.5° | 119.9° |
| C12 | N13 | H15 | 109.4° | 120.1° |
| C17 | C19 | O20 | 109.8° | 109.5° |
| C19 | C17 | C05 | 113.1° | 109.2° |
| C19 | C17 | O18 | 112.4° | 109.5° |
| C19 | C17 | H2 | 107.6° | 109.5° |
| C17 | C19 | H10 | 106.6° | 109.5° |
| O20 | C19 | H10 | 108.5° | 109.6° |
| C19 | O20 | H17 | 109.5° | 114.0° |
| C12 | C14 | C08 | 116.5° | 118.2° |
| C14 | C12 | N11 | 120.0° | 118.5° |
| C14 | C08 | N07 | 102.8° | 106.0° |
| C14 | C08 | N09 | 122.5° | 119.1° |
| O04 | C05 | C17 | 106.9° | 109.5° |
| O04 | C05 | C06 | 108.8° | 109.5° |
| O04 | C05 | H6 | 112.4° | 109.4° |
| C17 | C05 | C06 | 107.9° | 109.5° |
| C05 | C17 | O18 | 106.4° | 109.5° |
| C05 | C17 | H2 | 107.9° | 109.5° |
| C17 | C05 | H6 | 110.5° | 109.5° |
| C05 | C06 | N07 | 110.8° | 109.5° |
| C06 | C05 | H6 | 110.3° | 109.5° |
| C05 | C06 | H7 | 109.1° | 109.4° |
| C05 | C06 | H8 | 109.1° | 109.4° |
| C08 | N07 | C06 | 119.2° | 126.3° |
| N07 | C08 | N09 | 134.6° | 134.9° |
| N07 | C06 | H7 | 109.2° | 109.5° |
| N07 | C06 | H8 | 109.1° | 109.5° |
| C12 | N11 | C10 | 121.8° | 121.2° |
| O18 | C17 | H2 | 109.4° | 109.6° |
| C17 | O18 | H16 | 109.5° | 114.0° |
| C08 | N09 | C10 | 117.8° | 120.7° |
| N11 | C10 | N09 | 121.3° | 122.4° |
| N11 | C10 | H1 | 119.3° | 118.8° |
| N09 | C10 | H1 | 119.3° | 118.7° |
| H4 | C03 | H5 | 109.5° | 109.5° |
| H7 | C06 | H8 | 109.5° | 109.5° |
| H11 | N01 | H12 | 109.4° | 110.9° |
| H14 | N13 | H15 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N15 | C16 | N07 | H9 | 180.0° | 180.0° |
| C16 | N15 | C14 | C12 | 179.7° | 179.6° |
| C16 | N15 | C14 | C08 | 0.2° | 0.0° |
| N15 | C16 | N07 | C08 | 0.5° | 0.1° |
| N15 | C16 | N07 | C06 | 179.7° | 180.0° |
| C14 | N15 | C16 | N07 | 0.4° | 0.1° |
| N15 | C14 | C12 | N13 | 0.6° | 0.1° |
| N15 | C14 | C12 | C08 | 179.9° | 179.6° |
| N15 | C14 | C08 | N07 | 0.0° | 0.0° |
| N15 | C14 | C12 | N11 | 180.0° | 180.0° |
| N15 | C14 | C08 | N09 | 179.7° | 179.9° |
| C14 | N15 | C16 | H9 | 179.6° | 180.0° |
| C16 | N07 | C08 | C14 | 0.3° | 0.1° |
| C16 | N07 | C06 | C05 | 34.7° | 95.0° |
| C16 | N07 | C08 | C06 | 179.2° | 179.9° |
| C16 | N07 | C08 | N09 | 179.3° | 179.9° |
| C16 | N07 | C06 | H7 | 85.5° | 145.0° |
| C16 | N07 | C06 | H8 | 154.9° | 25.0° |
| C02 | C03 | O04 | H4 | 120.0° | 120.0° |
| C02 | C03 | O04 | H5 | 119.9° | 120.0° |
| C03 | C02 | C19 | N01 | 122.7° | 119.9° |
| C03 | C02 | C19 | H3 | 117.7° | 120.0° |
| C03 | C02 | N01 | H3 | 117.5° | 120.3° |
| C03 | C02 | C19 | C17 | 22.5° | 56.9° |
| C03 | C02 | C19 | O20 | 146.9° | 176.8° |
| C02 | C03 | O04 | C05 | 79.5° | 61.1° |
| C02 | C03 | H4 | H5 | 120.2° | 120.1° |
| C03 | C02 | C19 | H10 | 96.2° | 62.9° |
| C03 | C02 | N01 | H11 | 180.0° | 174.9° |
| C03 | C02 | N01 | H12 | 60.0° | 51.0° |
| O04 | C03 | C02 | C19 | 48.8° | 57.6° |
| O04 | C03 | C02 | N01 | 75.5° | 62.3° |
| C03 | O04 | C05 | C17 | 78.5° | 61.1° |
| C03 | O04 | C05 | C06 | 165.2° | 178.8° |
| O04 | C03 | C02 | H3 | 166.4° | 177.5° |
| O04 | C03 | H4 | H5 | 120.2° | 119.9° |
| C03 | O04 | C05 | H6 | 42.8° | 58.9° |
| C19 | C02 | N01 | H3 | 119.0° | 120.1° |
| C02 | C19 | C17 | O20 | 124.0° | 119.9° |
| C02 | C19 | C17 | H10 | 118.7° | 119.8° |
| C02 | C19 | O20 | H10 | 115.7° | 120.2° |
| C02 | C19 | C17 | C05 | 23.5° | 57.0° |
| C02 | C19 | C17 | O18 | 97.0° | 62.9° |
| C02 | C19 | C17 | H2 | 142.6° | 176.9° |
| C19 | C02 | C03 | H4 | 168.7° | 177.5° |
| C19 | C02 | C03 | H5 | 71.2° | 62.3° |
| C19 | C02 | N01 | H11 | 56.5° | 65.5° |
| C19 | C02 | N01 | H12 | 176.5° | 170.7° |
| C02 | C19 | O20 | H17 | 180.0° | 60.0° |
| N01 | C02 | C19 | C17 | 100.2° | 62.9° |
| N01 | C02 | C19 | O20 | 24.2° | 57.0° |
| N01 | C02 | C03 | H4 | 44.4° | 57.7° |
| N01 | C02 | C03 | H5 | 164.5° | 177.8° |
| N01 | C02 | C19 | H10 | 141.1° | 177.3° |
| C02 | N01 | H11 | H12 | 120.0° | 123.9° |
| N13 | C12 | C14 | N11 | 179.4° | 179.9° |
| N13 | C12 | C14 | C08 | 179.5° | 179.8° |
| N13 | C12 | N11 | C10 | 179.7° | 179.9° |
| C12 | N13 | H14 | H15 | 120.0° | 179.9° |
| C17 | C19 | O20 | H10 | 116.2° | 120.2° |
| C19 | C17 | C05 | O04 | 49.9° | 57.6° |
| C19 | C17 | C05 | O18 | 123.8° | 119.9° |
| C19 | C17 | C05 | H2 | 118.9° | 119.9° |
| C19 | C17 | C05 | C06 | 166.7° | 177.6° |
| C19 | C17 | O18 | H2 | 119.4° | 120.2° |
| C17 | C19 | C02 | H3 | 140.1° | 177.0° |
| C19 | C17 | C05 | H6 | 72.7° | 62.4° |
| C19 | C17 | O18 | H16 | 180.0° | 60.2° |
| C17 | C19 | O20 | H17 | 51.8° | 179.6° |
| O20 | C19 | C17 | C05 | 147.5° | 176.9° |
| O20 | C19 | C17 | O18 | 27.0° | 57.0° |
| O20 | C19 | C17 | H2 | 93.4° | 63.2° |
| O20 | C19 | C02 | H3 | 95.4° | 63.1° |
| C12 | C14 | C08 | N07 | 180.0° | 179.8° |
| C12 | C14 | C08 | N09 | 0.3° | 0.3° |
| C14 | C12 | N11 | C10 | 0.2° | 0.0° |
| C14 | C12 | N13 | H14 | 179.4° | 180.0° |
| C14 | C12 | N13 | H15 | 59.4° | 0.1° |
| C14 | C08 | N07 | N09 | 179.6° | 179.9° |
| C14 | C08 | N07 | C06 | 179.5° | 180.0° |
| C08 | C14 | C12 | N11 | 0.1° | 0.3° |
| C14 | C08 | N09 | C10 | 0.5° | 0.0° |
| O04 | C05 | C17 | C06 | 116.9° | 120.0° |
| O04 | C05 | C17 | H6 | 122.6° | 119.9° |
| O04 | C05 | C06 | H6 | 123.7° | 119.9° |
| O04 | C05 | C06 | N07 | 100.8° | 64.9° |
| O04 | C05 | C17 | O18 | 74.0° | 62.3° |
| O04 | C05 | C17 | H2 | 168.7° | 177.5° |
| C05 | O04 | C03 | H4 | 160.6° | 178.9° |
| C05 | O04 | C03 | H5 | 40.5° | 58.9° |
| O04 | C05 | C06 | H7 | 138.9° | 175.0° |
| O04 | C05 | C06 | H8 | 19.4° | 55.1° |
| C17 | C05 | C06 | H6 | 120.7° | 120.1° |
| C17 | C05 | C06 | N07 | 143.6° | 175.0° |
| C05 | C17 | O18 | H2 | 116.3° | 120.1° |
| C17 | C05 | C06 | H7 | 23.4° | 55.0° |
| C17 | C05 | C06 | H8 | 96.2° | 64.9° |
| C05 | C17 | C19 | H10 | 95.2° | 62.9° |
| C05 | C17 | O18 | H16 | 55.7° | 179.9° |
| C05 | C06 | N07 | C08 | 146.0° | 84.9° |
| C05 | C06 | N07 | H7 | 120.2° | 120.0° |
| C05 | C06 | N07 | H8 | 120.2° | 120.0° |
| C06 | C05 | C17 | O18 | 42.9° | 57.7° |
| C06 | C05 | C17 | H2 | 74.4° | 62.4° |
| C05 | C06 | H7 | H8 | 119.4° | 119.9° |
| N07 | C08 | N09 | C10 | 179.9° | 179.9° |
| C08 | N07 | C06 | H7 | 93.8° | 35.1° |
| C08 | N07 | C06 | H8 | 25.8° | 155.1° |
| C08 | N07 | C16 | H9 | 179.5° | 180.0° |
| C06 | N07 | C08 | N09 | 0.1° | 0.1° |
| N07 | C06 | C05 | H6 | 22.9° | 55.0° |
| N07 | C06 | H7 | H8 | 119.4° | 120.0° |
| C06 | N07 | C16 | H9 | 0.3° | 0.0° |
| C12 | N11 | C10 | N09 | 0.0° | 0.3° |
| C12 | N11 | C10 | H1 | 180.0° | 179.9° |
| N11 | C12 | N13 | H14 | 0.0° | 0.1° |
| N11 | C12 | N13 | H15 | 120.0° | 180.0° |
| O18 | C17 | C05 | H6 | 163.4° | 177.7° |
| O18 | C17 | C19 | H10 | 144.3° | 177.2° |
| C08 | N09 | C10 | N11 | 0.4° | 0.3° |
| C08 | N09 | C10 | H1 | 179.6° | 179.9° |
| N11 | C10 | N09 | H1 | 180.0° | 179.7° |
| H2 | C17 | C05 | H6 | 46.2° | 57.6° |
| H2 | C17 | C19 | H10 | 23.9° | 57.0° |
| H2 | C17 | O18 | H16 | 60.6° | 60.0° |
| H3 | C02 | C03 | H4 | 73.7° | 62.5° |
| H3 | C02 | C03 | H5 | 46.5° | 57.6° |
| H3 | C02 | C19 | H10 | 21.4° | 57.2° |
| H3 | C02 | N01 | H11 | 62.5° | 54.6° |
| H3 | C02 | N01 | H12 | 57.5° | 69.2° |
| H6 | C05 | C06 | H7 | 97.3° | 65.0° |
| H6 | C05 | C06 | H8 | 143.1° | 175.0° |
| H10 | C19 | O20 | H17 | 64.3° | 60.2° |
