X3N
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O28 | C27 | doub | 1.22Å | 1.21Å | |
| O26 | C27 | sing | 1.34Å | 1.34Å | |
| O26 | C25 | sing | 1.46Å | 1.45Å | |
| C27 | N22 | sing | 1.34Å | 1.35Å | |
| C25 | C23 | sing | 1.54Å | 1.54Å | |
| N22 | C23 | sing | 1.47Å | 1.48Å | |
| N22 | C20 | sing | 1.40Å | 1.41Å | |
| C23 | C29 | sing | 1.53Å | 1.54Å | |
| C21 | C20 | doub | 1.36Å | 1.36Å | Aromatic |
| C21 | N17 | sing | 1.37Å | 1.38Å | Aromatic |
| C20 | N19 | sing | 1.35Å | 1.33Å | Aromatic |
| N17 | C16 | sing | 1.46Å | 1.45Å | |
| N17 | C18 | sing | 1.37Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.53Å | 1.52Å | |
| N19 | C18 | doub | 1.30Å | 1.31Å | Aromatic |
| F31 | C29 | sing | 1.40Å | 1.40Å | |
| C29 | F30 | sing | 1.40Å | 1.41Å | |
| C15 | O14 | sing | 1.43Å | 1.42Å | |
| C18 | C11 | sing | 1.48Å | 1.49Å | |
| C11 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.41Å | 1.43Å | Aromatic |
| O14 | C12 | sing | 1.35Å | 1.35Å | |
| C10 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| N6 | C4 | sing | 1.35Å | 1.35Å | |
| C8 | N7 | sing | 1.39Å | 1.41Å | |
| C4 | O5 | doub | 1.21Å | 1.22Å | |
| C4 | C2 | sing | 1.51Å | 1.51Å | |
| N7 | C2 | sing | 1.47Å | 1.49Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C9 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| N6 | H8 | sing | 0.97Å | 1.00Å | |
| N6 | H9 | sing | 0.97Å | 1.00Å | |
| N7 | H10 | sing | 0.97Å | 1.00Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C21 | H15 | sing | 1.08Å | 1.08Å | |
| C23 | H24 | sing | 1.09Å | 1.10Å | |
| C25 | H16 | sing | 1.09Å | 1.10Å | |
| C25 | H17 | sing | 1.09Å | 1.10Å | |
| C29 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O28 | C27 | O26 | 121.2° | 123.1° |
| O28 | C27 | N22 | 125.6° | 123.0° |
| C27 | O26 | C25 | 110.2° | 109.5° |
| O26 | C27 | N22 | 113.2° | 113.9° |
| O26 | C25 | C23 | 102.5° | 104.0° |
| O26 | C25 | H16 | 111.2° | 110.5° |
| O26 | C25 | H17 | 111.2° | 110.6° |
| C27 | N22 | C23 | 107.4° | 108.8° |
| C27 | N22 | C20 | 130.0° | 125.6° |
| C25 | C23 | N22 | 104.4° | 103.8° |
| C25 | C23 | C29 | 111.5° | 110.6° |
| C25 | C23 | H24 | 109.7° | 110.7° |
| C23 | C25 | H16 | 111.2° | 110.5° |
| C23 | C25 | H17 | 111.2° | 110.6° |
| C23 | N22 | C20 | 122.5° | 125.6° |
| N22 | C23 | C29 | 110.8° | 110.6° |
| N22 | C23 | H24 | 110.5° | 110.5° |
| N22 | C20 | C21 | 131.9° | 125.8° |
| N22 | C20 | N19 | 121.4° | 125.8° |
| C23 | C29 | F31 | 108.7° | 109.5° |
| C23 | C29 | F30 | 111.3° | 109.5° |
| C29 | C23 | H24 | 109.8° | 110.5° |
| C23 | C29 | H18 | 107.2° | 109.5° |
| C20 | C21 | N17 | 107.6° | 106.8° |
| C21 | C20 | N19 | 106.6° | 108.4° |
| C20 | C21 | H15 | 126.2° | 126.6° |
| C21 | N17 | C16 | 126.4° | 129.6° |
| C21 | N17 | C18 | 106.8° | 107.0° |
| N17 | C21 | H15 | 126.2° | 126.6° |
| C20 | N19 | C18 | 112.8° | 109.2° |
| C16 | N17 | C18 | 126.7° | 123.3° |
| N17 | C16 | C15 | 111.5° | 110.2° |
| N17 | C16 | H13 | 109.0° | 109.4° |
| N17 | C16 | H14 | 109.0° | 109.2° |
| N17 | C18 | N19 | 106.1° | 108.6° |
| N17 | C18 | C11 | 130.7° | 121.0° |
| C16 | C15 | O14 | 107.8° | 110.7° |
| C16 | C15 | H11 | 109.9° | 109.3° |
| C16 | C15 | H12 | 109.9° | 109.3° |
| C15 | C16 | H13 | 109.0° | 109.3° |
| C15 | C16 | H14 | 108.9° | 109.3° |
| N19 | C18 | C11 | 123.1° | 130.4° |
| F31 | C29 | F30 | 111.8° | 109.5° |
| F31 | C29 | H18 | 108.9° | 109.4° |
| F30 | C29 | H18 | 108.9° | 109.5° |
| C15 | O14 | C12 | 121.5° | 120.6° |
| O14 | C15 | H11 | 109.9° | 109.2° |
| O14 | C15 | H12 | 109.9° | 109.2° |
| C18 | C11 | C10 | 116.5° | 122.6° |
| C18 | C11 | C12 | 124.9° | 116.9° |
| C10 | C11 | C12 | 118.4° | 120.5° |
| C11 | C10 | C9 | 120.5° | 119.6° |
| C11 | C10 | H2 | 119.7° | 120.2° |
| C11 | C12 | O14 | 122.3° | 118.4° |
| C11 | C12 | C13 | 120.2° | 119.4° |
| O14 | C12 | C13 | 117.6° | 122.1° |
| C10 | C9 | C8 | 120.9° | 120.2° |
| C10 | C9 | H1 | 119.6° | 119.9° |
| C9 | C10 | H2 | 119.8° | 120.2° |
| C12 | C13 | C8 | 120.9° | 119.9° |
| C12 | C13 | H4 | 119.6° | 120.1° |
| C9 | C8 | C13 | 119.0° | 120.5° |
| C9 | C8 | N7 | 122.2° | 119.8° |
| C8 | C9 | H1 | 119.6° | 119.9° |
| C13 | C8 | N7 | 118.8° | 119.8° |
| C8 | C13 | H4 | 119.5° | 120.1° |
| N6 | C4 | O5 | 120.9° | 119.9° |
| N6 | C4 | C2 | 120.0° | 120.0° |
| C4 | N6 | H8 | 120.0° | 120.0° |
| C4 | N6 | H9 | 120.0° | 120.0° |
| C8 | N7 | C2 | 123.1° | 120.0° |
| C8 | N7 | H10 | 106.0° | 120.1° |
| O5 | C4 | C2 | 119.1° | 120.1° |
| C4 | C2 | N7 | 111.4° | 109.4° |
| C4 | C2 | C1 | 109.9° | 109.5° |
| C4 | C2 | H3 | 108.1° | 109.5° |
| N7 | C2 | C1 | 111.0° | 109.5° |
| N7 | C2 | H3 | 108.5° | 109.5° |
| C2 | N7 | H10 | 105.9° | 120.0° |
| C2 | C1 | H5 | 109.5° | 109.5° |
| C2 | C1 | H6 | 109.5° | 109.4° |
| C2 | C1 | H7 | 109.4° | 109.4° |
| C1 | C2 | H3 | 107.8° | 109.4° |
| H5 | C1 | H6 | 109.5° | 109.5° |
| H5 | C1 | H7 | 109.5° | 109.6° |
| H6 | C1 | H7 | 109.5° | 109.5° |
| H8 | N6 | H9 | 120.0° | 120.0° |
| H11 | C15 | H12 | 109.5° | 109.2° |
| H13 | C16 | H14 | 109.5° | 109.3° |
| H16 | C25 | H17 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O28 | C27 | O26 | N22 | 179.8° | 179.5° |
| O28 | C27 | O26 | C25 | 169.6° | 180.0° |
| O28 | C27 | N22 | C23 | 179.6° | 180.0° |
| O28 | C27 | N22 | C20 | 2.8° | 0.3° |
| C27 | O26 | C25 | C23 | 15.2° | 0.3° |
| O26 | C27 | N22 | C23 | 0.7° | 0.5° |
| O26 | C27 | N22 | C20 | 177.5° | 179.8° |
| C27 | O26 | C25 | H16 | 103.7° | 118.9° |
| C27 | O26 | C25 | H17 | 134.1° | 118.5° |
| C25 | O26 | C27 | N22 | 10.7° | 0.5° |
| O26 | C25 | C23 | H16 | 118.9° | 118.6° |
| O26 | C25 | C23 | H17 | 118.9° | 118.8° |
| O26 | C25 | C23 | N22 | 14.0° | 0.0° |
| O26 | C25 | C23 | C29 | 105.7° | 118.6° |
| O26 | C25 | C23 | H24 | 132.5° | 118.6° |
| O26 | C25 | H16 | H17 | 123.2° | 122.7° |
| C27 | N22 | C23 | C25 | 8.7° | 0.2° |
| C27 | N22 | C23 | C20 | 177.1° | 179.7° |
| C27 | N22 | C23 | C29 | 111.4° | 118.9° |
| C27 | N22 | C20 | C21 | 4.0° | 175.3° |
| C27 | N22 | C20 | N19 | 171.8° | 4.7° |
| C27 | N22 | C23 | H24 | 126.7° | 118.4° |
| C25 | C23 | N22 | C29 | 120.2° | 118.6° |
| C25 | C23 | N22 | H24 | 117.9° | 118.7° |
| C25 | C23 | N22 | C20 | 168.4° | 179.9° |
| C25 | C23 | C29 | H24 | 121.8° | 122.9° |
| C25 | C23 | C29 | F31 | 53.4° | 54.4° |
| C25 | C23 | C29 | F30 | 70.2° | 65.6° |
| C23 | C25 | H16 | H17 | 123.3° | 122.7° |
| C25 | C23 | C29 | H18 | 170.9° | 174.4° |
| N22 | C23 | C29 | H24 | 122.4° | 122.7° |
| C23 | N22 | C20 | C21 | 179.5° | 5.0° |
| C23 | N22 | C20 | N19 | 4.6° | 175.0° |
| N22 | C23 | C29 | F31 | 62.4° | 60.0° |
| N22 | C23 | C29 | F30 | 174.0° | 180.0° |
| N22 | C23 | C25 | H16 | 104.8° | 118.6° |
| N22 | C23 | C25 | H17 | 132.9° | 118.8° |
| N22 | C23 | C29 | H18 | 55.1° | 60.0° |
| C20 | N22 | C23 | C29 | 71.5° | 61.4° |
| N22 | C20 | C21 | N19 | 176.3° | 180.0° |
| N22 | C20 | C21 | N17 | 179.1° | 179.8° |
| N22 | C20 | N19 | C18 | 179.6° | 179.9° |
| N22 | C20 | C21 | H15 | 0.8° | 0.2° |
| C20 | N22 | C23 | H24 | 50.5° | 61.3° |
| C23 | C29 | F31 | F30 | 123.2° | 120.0° |
| C23 | C29 | F31 | H18 | 116.4° | 120.0° |
| C23 | C29 | F30 | H18 | 117.9° | 120.1° |
| C29 | C23 | C25 | H16 | 135.4° | 0.0° |
| C29 | C23 | C25 | H17 | 13.2° | 122.6° |
| C20 | C21 | N17 | H15 | 180.0° | 180.0° |
| C20 | C21 | N17 | C16 | 178.7° | 179.2° |
| C20 | C21 | N17 | C18 | 1.1° | 0.5° |
| C21 | C20 | N19 | C18 | 3.6° | 0.2° |
| N17 | C21 | C20 | N19 | 2.8° | 0.2° |
| C21 | N17 | C16 | C18 | 179.8° | 179.6° |
| C21 | N17 | C16 | C15 | 143.8° | 111.0° |
| C21 | N17 | C18 | N19 | 1.0° | 0.6° |
| C21 | N17 | C18 | C11 | 177.2° | 179.0° |
| C21 | N17 | C16 | H13 | 95.9° | 9.2° |
| C21 | N17 | C16 | H14 | 23.5° | 128.9° |
| C20 | N19 | C18 | N17 | 2.9° | 0.4° |
| C20 | N19 | C18 | C11 | 179.5° | 179.1° |
| N19 | C20 | C21 | H15 | 177.1° | 179.8° |
| N17 | C16 | C15 | H13 | 120.3° | 120.3° |
| N17 | C16 | C15 | H14 | 120.3° | 120.1° |
| C16 | N17 | C18 | N19 | 179.2° | 179.1° |
| N17 | C16 | C15 | O14 | 78.3° | 43.3° |
| C16 | N17 | C18 | C11 | 3.0° | 1.3° |
| N17 | C16 | C15 | H11 | 162.0° | 77.0° |
| N17 | C16 | C15 | H12 | 41.5° | 163.5° |
| N17 | C16 | H13 | H14 | 119.1° | 119.6° |
| C16 | N17 | C21 | H15 | 1.4° | 0.8° |
| C18 | N17 | C16 | C15 | 36.4° | 69.4° |
| N17 | C18 | N19 | C11 | 176.6° | 179.5° |
| N17 | C18 | C11 | C10 | 174.3° | 134.2° |
| N17 | C18 | C11 | C12 | 0.5° | 43.7° |
| C18 | N17 | C16 | H13 | 83.9° | 170.4° |
| C18 | N17 | C16 | H14 | 156.7° | 50.8° |
| C18 | N17 | C21 | H15 | 178.8° | 179.5° |
| C16 | C15 | O14 | H11 | 119.7° | 120.3° |
| C16 | C15 | O14 | H12 | 119.7° | 120.3° |
| C16 | C15 | O14 | C12 | 89.5° | 45.2° |
| C16 | C15 | H11 | H12 | 120.8° | 119.5° |
| C15 | C16 | H13 | H14 | 119.1° | 119.7° |
| N19 | C18 | C11 | C10 | 1.4° | 46.4° |
| N19 | C18 | C11 | C12 | 176.2° | 135.8° |
| F31 | C29 | F30 | H18 | 120.4° | 119.9° |
| F31 | C29 | C23 | H24 | 175.2° | 177.3° |
| F30 | C29 | C23 | H24 | 51.7° | 57.3° |
| C15 | O14 | C12 | C11 | 45.0° | 79.7° |
| C15 | O14 | C12 | C13 | 135.5° | 102.7° |
| O14 | C15 | H11 | H12 | 120.8° | 119.3° |
| O14 | C15 | C16 | H13 | 42.0° | 163.5° |
| O14 | C15 | C16 | H14 | 161.5° | 76.8° |
| C18 | C11 | C10 | C12 | 175.1° | 177.8° |
| C18 | C11 | C12 | O14 | 2.9° | 6.8° |
| C18 | C11 | C10 | C9 | 178.9° | 176.2° |
| C18 | C11 | C12 | C13 | 177.6° | 175.6° |
| C18 | C11 | C10 | H2 | 1.1° | 3.7° |
| C10 | C11 | C12 | O14 | 177.6° | 175.3° |
| C11 | C10 | C9 | H2 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 2.9° | 2.3° |
| C11 | C10 | C9 | C8 | 2.3° | 0.0° |
| C11 | C10 | C9 | H1 | 177.7° | 180.0° |
| C11 | C12 | O14 | C13 | 179.5° | 177.6° |
| C12 | C11 | C10 | C9 | 3.8° | 1.6° |
| C11 | C12 | C13 | C8 | 0.5° | 1.5° |
| C12 | C11 | C10 | H2 | 176.3° | 178.4° |
| C11 | C12 | C13 | H4 | 179.5° | 178.5° |
| O14 | C12 | C13 | C8 | 179.9° | 176.0° |
| O14 | C12 | C13 | H4 | 0.1° | 3.9° |
| C12 | O14 | C15 | H11 | 150.8° | 165.5° |
| C12 | O14 | C15 | H12 | 30.2° | 75.1° |
| C10 | C9 | C8 | H1 | 180.0° | 180.0° |
| C10 | C9 | C8 | C13 | 0.1° | 0.8° |
| C10 | C9 | C8 | N7 | 178.7° | 179.2° |
| C12 | C13 | C8 | C9 | 1.0° | 0.0° |
| C12 | C13 | C8 | H4 | 180.0° | 179.9° |
| C12 | C13 | C8 | N7 | 177.9° | 180.0° |
| C9 | C8 | C13 | N7 | 178.9° | 180.0° |
| C9 | C8 | N7 | C2 | 1.0° | 0.0° |
| C8 | C9 | C10 | H2 | 177.7° | 180.0° |
| C9 | C8 | C13 | H4 | 179.0° | 179.9° |
| C9 | C8 | N7 | H10 | 122.9° | 180.0° |
| C13 | C8 | N7 | C2 | 177.8° | 180.0° |
| C13 | C8 | C9 | H1 | 179.9° | 179.2° |
| C13 | C8 | N7 | H10 | 56.0° | 0.0° |
| N6 | C4 | O5 | C2 | 177.9° | 179.7° |
| N6 | C4 | C2 | N7 | 33.7° | 179.7° |
| N6 | C4 | C2 | C1 | 89.7° | 60.3° |
| N6 | C4 | C2 | H3 | 152.8° | 59.7° |
| C4 | N6 | H8 | H9 | 180.0° | 180.0° |
| C8 | N7 | C2 | C4 | 68.6° | 155.0° |
| C8 | N7 | C2 | H10 | 121.9° | 180.0° |
| C8 | N7 | C2 | C1 | 168.6° | 85.0° |
| N7 | C8 | C9 | H1 | 1.3° | 0.8° |
| N7 | C8 | C13 | H4 | 2.1° | 0.1° |
| C8 | N7 | C2 | H3 | 50.3° | 35.0° |
| O5 | C4 | C2 | N7 | 144.3° | 0.0° |
| O5 | C4 | C2 | C1 | 92.3° | 120.0° |
| O5 | C4 | C2 | H3 | 25.1° | 120.0° |
| O5 | C4 | N6 | H8 | 0.0° | 0.0° |
| O5 | C4 | N6 | H9 | 180.0° | 180.0° |
| C4 | C2 | N7 | C1 | 122.7° | 120.0° |
| C4 | C2 | N7 | H3 | 118.9° | 120.0° |
| C4 | C2 | C1 | H3 | 117.6° | 120.0° |
| C4 | C2 | C1 | H5 | 180.0° | 179.9° |
| C4 | C2 | C1 | H6 | 60.0° | 60.0° |
| C4 | C2 | C1 | H7 | 60.0° | 60.0° |
| C2 | C4 | N6 | H8 | 177.9° | 179.7° |
| C2 | C4 | N6 | H9 | 2.1° | 0.3° |
| C4 | C2 | N7 | H10 | 169.5° | 25.0° |
| N7 | C2 | C1 | H3 | 118.7° | 120.1° |
| N7 | C2 | C1 | H5 | 56.4° | 60.0° |
| N7 | C2 | C1 | H6 | 63.6° | 60.0° |
| N7 | C2 | C1 | H7 | 176.4° | 179.9° |
| C2 | C1 | H5 | H6 | 120.0° | 120.0° |
| C2 | C1 | H5 | H7 | 120.0° | 120.0° |
| C2 | C1 | H6 | H7 | 120.0° | 119.9° |
| C1 | C2 | N7 | H10 | 46.8° | 95.0° |
| H1 | C9 | C10 | H2 | 2.3° | 0.0° |
| H5 | C1 | H6 | H7 | 120.0° | 120.1° |
| H5 | C1 | C2 | H3 | 62.4° | 60.1° |
| H6 | C1 | C2 | H3 | 177.6° | 180.0° |
| H7 | C1 | C2 | H3 | 57.7° | 60.0° |
| H3 | C2 | N7 | H10 | 71.6° | 145.0° |
| H11 | C15 | C16 | H13 | 77.7° | 43.2° |
| H11 | C15 | C16 | H14 | 41.7° | 162.9° |
| H12 | C15 | C16 | H13 | 161.8° | 76.2° |
| H12 | C15 | C16 | H14 | 78.8° | 43.5° |
| H24 | C23 | C25 | H16 | 13.6° | 122.8° |
| H24 | C23 | C25 | H17 | 108.7° | 0.2° |
| H24 | C23 | C29 | H18 | 67.2° | 62.7° |
