ZUV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N7 | C16 | sing | 1.46Å | 1.45Å | |
| N7 | C3 | sing | 1.35Å | 1.45Å | |
| C17 | C16 | sing | 1.53Å | 1.52Å | |
| C17 | C18 | sing | 1.47Å | 1.53Å | |
| O6 | C3 | doub | 1.21Å | 1.19Å | |
| C3 | O1 | sing | 1.35Å | 1.40Å | |
| C18 | C19 | trip | 1.17Å | 1.18Å | |
| O5 | P4 | doub | 1.48Å | 1.47Å | |
| O1 | C15 | sing | 1.45Å | 1.40Å | |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| C8 | C7 | sing | 1.53Å | 1.54Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| P4 | O3 | sing | 1.61Å | 1.64Å | |
| P4 | C6 | sing | 1.82Å | 1.87Å | |
| O3 | C2 | sing | 1.43Å | 1.40Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C10 | C9 | sing | 1.53Å | 1.53Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| P4 | F1 | sing | 1.67Å | 1.58Å | |
| C17 | H1 | sing | 1.09Å | 1.10Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C16 | H3 | sing | 1.09Å | 1.10Å | |
| C16 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.05Å | 1.06Å | |
| C1 | H18 | sing | 1.09Å | 1.10Å | |
| C1 | H19 | sing | 1.09Å | 1.10Å | |
| C1 | H20 | sing | 1.09Å | 1.10Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C6 | H23 | sing | 1.09Å | 1.10Å | |
| C6 | H24 | sing | 1.09Å | 1.10Å | |
| C7 | H25 | sing | 1.09Å | 1.10Å | |
| C7 | H26 | sing | 1.09Å | 1.10Å | |
| C8 | H27 | sing | 1.09Å | 1.10Å | |
| C8 | H28 | sing | 1.09Å | 1.10Å | |
| C9 | H29 | sing | 1.09Å | 1.10Å | |
| C9 | H30 | sing | 1.09Å | 1.10Å | |
| N7 | H31 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | N7 | C3 | 120.1° | 120.0° |
| N7 | C16 | C17 | 109.2° | 109.5° |
| N7 | C16 | H3 | 109.5° | 109.4° |
| N7 | C16 | H4 | 109.5° | 109.5° |
| C16 | N7 | H31 | 119.9° | 120.0° |
| N7 | C3 | O6 | 119.3° | 120.0° |
| N7 | C3 | O1 | 120.5° | 120.0° |
| C3 | N7 | H31 | 120.0° | 120.0° |
| C16 | C17 | C18 | 113.9° | 109.5° |
| C16 | C17 | H1 | 108.3° | 109.4° |
| C16 | C17 | H2 | 108.4° | 109.5° |
| C17 | C16 | H3 | 109.5° | 109.5° |
| C17 | C16 | H4 | 109.5° | 109.4° |
| C17 | C18 | C19 | 179.3° | 180.0° |
| C18 | C17 | H1 | 108.4° | 109.5° |
| C18 | C17 | H2 | 108.4° | 109.5° |
| O6 | C3 | O1 | 120.1° | 120.0° |
| C3 | O1 | C15 | 113.3° | 117.0° |
| C18 | C19 | H17 | 180.0° | 180.0° |
| O5 | P4 | O3 | 104.6° | 109.5° |
| O5 | P4 | C6 | 115.6° | 109.5° |
| O5 | P4 | F1 | 110.8° | 109.5° |
| O1 | C15 | C14 | 111.1° | 109.5° |
| O1 | C15 | H5 | 109.1° | 109.5° |
| O1 | C15 | H6 | 109.1° | 109.5° |
| C15 | C14 | C13 | 109.1° | 109.5° |
| C14 | C15 | H5 | 109.1° | 109.5° |
| C14 | C15 | H6 | 109.1° | 109.4° |
| C15 | C14 | H7 | 109.6° | 109.5° |
| C15 | C14 | H8 | 109.6° | 109.5° |
| C7 | C8 | C9 | 109.8° | 109.5° |
| C8 | C7 | C6 | 108.0° | 109.5° |
| C8 | C7 | H25 | 109.9° | 109.5° |
| C8 | C7 | H26 | 109.8° | 109.5° |
| C7 | C8 | H27 | 109.4° | 109.5° |
| C7 | C8 | H28 | 109.4° | 109.5° |
| C8 | C9 | C10 | 111.3° | 109.4° |
| C9 | C8 | H27 | 109.4° | 109.5° |
| C9 | C8 | H28 | 109.4° | 109.4° |
| C8 | C9 | H29 | 109.0° | 109.5° |
| C8 | C9 | H30 | 109.0° | 109.5° |
| O3 | P4 | C6 | 105.0° | 109.5° |
| P4 | O3 | C2 | 122.8° | 123.0° |
| O3 | P4 | F1 | 116.8° | 109.4° |
| P4 | C6 | C7 | 114.3° | 109.5° |
| C6 | P4 | F1 | 104.4° | 109.5° |
| P4 | C6 | H23 | 108.3° | 109.4° |
| P4 | C6 | H24 | 108.3° | 109.5° |
| O3 | C2 | C1 | 106.3° | 109.5° |
| O3 | C2 | H21 | 110.3° | 109.4° |
| O3 | C2 | H22 | 110.3° | 109.5° |
| C7 | C6 | H23 | 108.3° | 109.5° |
| C7 | C6 | H24 | 108.3° | 109.5° |
| C6 | C7 | H25 | 109.9° | 109.5° |
| C6 | C7 | H26 | 109.9° | 109.5° |
| C14 | C13 | C12 | 111.0° | 109.5° |
| C13 | C14 | H7 | 109.5° | 109.5° |
| C13 | C14 | H8 | 109.5° | 109.4° |
| C14 | C13 | H9 | 109.1° | 109.4° |
| C14 | C13 | H10 | 109.1° | 109.4° |
| C13 | C12 | C11 | 110.0° | 109.5° |
| C12 | C13 | H9 | 109.1° | 109.5° |
| C12 | C13 | H10 | 109.1° | 109.5° |
| C13 | C12 | H11 | 109.3° | 109.5° |
| C13 | C12 | H12 | 109.3° | 109.5° |
| C10 | C11 | C12 | 110.0° | 109.5° |
| C11 | C10 | C9 | 109.8° | 109.4° |
| C10 | C11 | H13 | 109.4° | 109.5° |
| C10 | C11 | H14 | 109.3° | 109.5° |
| C11 | C10 | H15 | 109.4° | 109.5° |
| C11 | C10 | H16 | 109.4° | 109.4° |
| C11 | C12 | H11 | 109.3° | 109.5° |
| C11 | C12 | H12 | 109.4° | 109.4° |
| C12 | C11 | H13 | 109.3° | 109.5° |
| C12 | C11 | H14 | 109.3° | 109.4° |
| C9 | C10 | H15 | 109.4° | 109.5° |
| C9 | C10 | H16 | 109.4° | 109.5° |
| C10 | C9 | H29 | 109.0° | 109.5° |
| C10 | C9 | H30 | 109.0° | 109.5° |
| C2 | C1 | H18 | 109.5° | 109.5° |
| C2 | C1 | H19 | 109.5° | 109.5° |
| C2 | C1 | H20 | 109.5° | 109.5° |
| C1 | C2 | H21 | 110.3° | 109.5° |
| C1 | C2 | H22 | 110.2° | 109.5° |
| H1 | C17 | H2 | 109.4° | 109.5° |
| H3 | C16 | H4 | 109.5° | 109.4° |
| H5 | C15 | H6 | 109.5° | 109.4° |
| H7 | C14 | H8 | 109.5° | 109.4° |
| H9 | C13 | H10 | 109.5° | 109.5° |
| H11 | C12 | H12 | 109.5° | 109.5° |
| H13 | C11 | H14 | 109.5° | 109.5° |
| H15 | C10 | H16 | 109.5° | 109.5° |
| H18 | C1 | H19 | 109.4° | 109.5° |
| H18 | C1 | H20 | 109.4° | 109.4° |
| H19 | C1 | H20 | 109.5° | 109.5° |
| H21 | C2 | H22 | 109.5° | 109.5° |
| H23 | C6 | H24 | 109.4° | 109.5° |
| H25 | C7 | H26 | 109.4° | 109.5° |
| H27 | C8 | H28 | 109.5° | 109.5° |
| H29 | C9 | H30 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | N7 | C3 | H31 | 180.0° | 179.9° |
| N7 | C16 | C17 | H3 | 120.0° | 120.0° |
| N7 | C16 | C17 | H4 | 120.0° | 120.1° |
| N7 | C16 | C17 | C18 | 131.8° | 179.9° |
| C16 | N7 | C3 | O6 | 153.4° | 0.1° |
| C16 | N7 | C3 | O1 | 26.5° | 180.0° |
| N7 | C16 | C17 | H1 | 107.5° | 59.9° |
| N7 | C16 | C17 | H2 | 11.1° | 60.0° |
| N7 | C16 | H3 | H4 | 120.1° | 120.0° |
| C3 | N7 | C16 | C17 | 109.1° | 180.0° |
| N7 | C3 | O6 | O1 | 179.8° | 179.9° |
| N7 | C3 | O1 | C15 | 161.9° | 180.0° |
| C3 | N7 | C16 | H3 | 10.9° | 60.0° |
| C3 | N7 | C16 | H4 | 131.0° | 59.9° |
| C16 | C17 | C18 | H1 | 120.7° | 120.0° |
| C16 | C17 | C18 | H2 | 120.7° | 120.0° |
| C16 | C17 | C18 | C19 | 174.0° | 103.2° |
| C16 | C17 | H1 | H2 | 118.0° | 120.0° |
| C17 | C16 | H3 | H4 | 120.1° | 119.9° |
| C17 | C16 | N7 | H31 | 70.9° | 0.1° |
| C18 | C17 | H1 | H2 | 118.0° | 120.0° |
| C18 | C17 | C16 | H3 | 11.8° | 59.9° |
| C18 | C17 | C16 | H4 | 108.2° | 60.0° |
| C17 | C18 | C19 | H17 | 16.2° | 145.6° |
| O6 | C3 | O1 | C15 | 18.3° | 0.1° |
| O6 | C3 | N7 | H31 | 26.6° | 180.0° |
| C3 | O1 | C15 | C14 | 169.7° | 180.0° |
| C3 | O1 | C15 | H5 | 49.5° | 60.0° |
| C3 | O1 | C15 | H6 | 70.1° | 60.0° |
| O1 | C3 | N7 | H31 | 153.5° | 0.1° |
| C19 | C18 | C17 | H1 | 65.3° | 136.8° |
| C19 | C18 | C17 | H2 | 53.3° | 16.8° |
| O5 | P4 | O3 | C6 | 122.1° | 120.0° |
| O5 | P4 | O3 | F1 | 122.9° | 120.0° |
| O5 | P4 | C6 | F1 | 122.0° | 120.0° |
| O5 | P4 | O3 | C2 | 166.5° | 60.0° |
| O5 | P4 | C6 | C7 | 67.7° | 60.0° |
| O5 | P4 | C6 | H23 | 171.6° | 60.0° |
| O5 | P4 | C6 | H24 | 53.0° | 180.0° |
| O1 | C15 | C14 | H5 | 120.2° | 120.1° |
| O1 | C15 | C14 | H6 | 120.2° | 120.0° |
| O1 | C15 | C14 | C13 | 99.0° | 180.0° |
| O1 | C15 | H5 | H6 | 119.3° | 120.0° |
| O1 | C15 | C14 | H7 | 141.1° | 60.0° |
| O1 | C15 | C14 | H8 | 20.9° | 59.9° |
| C15 | C14 | C13 | H7 | 119.9° | 120.0° |
| C15 | C14 | C13 | H8 | 119.9° | 120.0° |
| C15 | C14 | C13 | C12 | 116.5° | 180.0° |
| C14 | C15 | H5 | H6 | 119.3° | 119.9° |
| C15 | C14 | H7 | H8 | 120.2° | 120.0° |
| C15 | C14 | C13 | H9 | 123.2° | 60.0° |
| C15 | C14 | C13 | H10 | 3.7° | 60.0° |
| C7 | C8 | C9 | H27 | 120.0° | 120.0° |
| C7 | C8 | C9 | H28 | 120.0° | 120.0° |
| C8 | C7 | C6 | P4 | 162.9° | 180.0° |
| C8 | C7 | C6 | H25 | 119.8° | 120.0° |
| C8 | C7 | C6 | H26 | 119.7° | 120.0° |
| C7 | C8 | C9 | C10 | 176.1° | 180.0° |
| C8 | C7 | C6 | H23 | 76.3° | 60.1° |
| C8 | C7 | C6 | H24 | 42.2° | 60.0° |
| C8 | C7 | H25 | H26 | 120.6° | 120.0° |
| C7 | C8 | H27 | H28 | 119.9° | 120.0° |
| C7 | C8 | C9 | H29 | 63.7° | 60.0° |
| C7 | C8 | C9 | H30 | 55.8° | 60.0° |
| C9 | C8 | C7 | C6 | 51.0° | 180.0° |
| C8 | C9 | C10 | C11 | 125.0° | 180.0° |
| C8 | C9 | C10 | H29 | 120.3° | 120.0° |
| C8 | C9 | C10 | H30 | 120.3° | 120.0° |
| C8 | C9 | C10 | H15 | 115.0° | 60.0° |
| C8 | C9 | C10 | H16 | 4.9° | 60.0° |
| C9 | C8 | C7 | H25 | 68.8° | 60.0° |
| C9 | C8 | C7 | H26 | 170.8° | 60.0° |
| C9 | C8 | H27 | H28 | 119.8° | 120.0° |
| C8 | C9 | H29 | H30 | 119.2° | 120.0° |
| O3 | P4 | C6 | F1 | 123.4° | 120.0° |
| O3 | P4 | C6 | C7 | 177.6° | 180.0° |
| P4 | O3 | C2 | C1 | 161.6° | 180.0° |
| P4 | O3 | C2 | H21 | 78.9° | 60.0° |
| P4 | O3 | C2 | H22 | 42.1° | 60.0° |
| O3 | P4 | C6 | H23 | 56.9° | 60.1° |
| O3 | P4 | C6 | H24 | 61.6° | 60.0° |
| C6 | P4 | O3 | C2 | 71.4° | 180.0° |
| P4 | C6 | C7 | H23 | 120.7° | 119.9° |
| P4 | C6 | C7 | H24 | 120.7° | 120.0° |
| P4 | C6 | H23 | H24 | 117.8° | 120.0° |
| P4 | C6 | C7 | H25 | 77.3° | 60.0° |
| P4 | C6 | C7 | H26 | 43.2° | 60.0° |
| O3 | C2 | C1 | H21 | 119.5° | 120.0° |
| O3 | C2 | C1 | H22 | 119.5° | 120.0° |
| C2 | O3 | P4 | F1 | 43.6° | 60.0° |
| O3 | C2 | C1 | H18 | 180.0° | 60.0° |
| O3 | C2 | C1 | H19 | 60.0° | 60.0° |
| O3 | C2 | C1 | H20 | 60.0° | 180.0° |
| O3 | C2 | H21 | H22 | 121.5° | 120.0° |
| C7 | C6 | P4 | F1 | 54.3° | 60.0° |
| C7 | C6 | H23 | H24 | 117.8° | 120.1° |
| C6 | C7 | H25 | H26 | 120.7° | 120.0° |
| C6 | C7 | C8 | H27 | 69.0° | 60.0° |
| C6 | C7 | C8 | H28 | 171.1° | 60.0° |
| C14 | C13 | C12 | H9 | 120.2° | 120.0° |
| C14 | C13 | C12 | H10 | 120.2° | 119.9° |
| C14 | C13 | C12 | C11 | 75.4° | 180.0° |
| C13 | C14 | C15 | H5 | 21.2° | 60.0° |
| C13 | C14 | C15 | H6 | 140.7° | 60.0° |
| C13 | C14 | H7 | H8 | 120.1° | 119.9° |
| C14 | C13 | H9 | H10 | 119.3° | 119.9° |
| C14 | C13 | C12 | H11 | 44.7° | 60.0° |
| C14 | C13 | C12 | H12 | 164.5° | 60.1° |
| C13 | C12 | C11 | C10 | 155.1° | 180.0° |
| C13 | C12 | C11 | H11 | 120.1° | 120.1° |
| C13 | C12 | C11 | H12 | 120.1° | 120.0° |
| C12 | C13 | C14 | H7 | 3.4° | 59.9° |
| C12 | C13 | C14 | H8 | 123.5° | 60.0° |
| C12 | C13 | H9 | H10 | 119.3° | 120.0° |
| C13 | C12 | H11 | H12 | 119.7° | 120.0° |
| C13 | C12 | C11 | H13 | 84.8° | 59.9° |
| C13 | C12 | C11 | H14 | 35.0° | 60.0° |
| C10 | C11 | C12 | H13 | 120.1° | 120.1° |
| C10 | C11 | C12 | H14 | 120.1° | 120.0° |
| C11 | C10 | C9 | H15 | 120.1° | 120.0° |
| C11 | C10 | C9 | H16 | 120.0° | 119.9° |
| C10 | C11 | C12 | H11 | 84.8° | 59.9° |
| C10 | C11 | C12 | H12 | 35.0° | 60.0° |
| C10 | C11 | H13 | H14 | 119.8° | 120.0° |
| C11 | C10 | H15 | H16 | 119.9° | 119.9° |
| C11 | C10 | C9 | H29 | 114.8° | 60.0° |
| C11 | C10 | C9 | H30 | 4.7° | 60.1° |
| C12 | C11 | C10 | C9 | 140.7° | 180.0° |
| C11 | C12 | C13 | H9 | 164.3° | 60.0° |
| C11 | C12 | C13 | H10 | 44.8° | 60.1° |
| C11 | C12 | H11 | H12 | 119.8° | 119.9° |
| C12 | C11 | H13 | H14 | 119.7° | 119.9° |
| C12 | C11 | C10 | H15 | 20.7° | 60.0° |
| C12 | C11 | C10 | H16 | 99.2° | 60.0° |
| C9 | C10 | C11 | H13 | 20.7° | 59.9° |
| C9 | C10 | C11 | H14 | 99.2° | 60.1° |
| C9 | C10 | H15 | H16 | 119.8° | 120.1° |
| C10 | C9 | C8 | H27 | 56.0° | 60.0° |
| C10 | C9 | C8 | H28 | 63.9° | 60.0° |
| C10 | C9 | H29 | H30 | 119.1° | 120.0° |
| C2 | C1 | H18 | H19 | 120.0° | 120.1° |
| C2 | C1 | H18 | H20 | 120.0° | 120.0° |
| C2 | C1 | H19 | H20 | 120.0° | 120.0° |
| C1 | C2 | H21 | H22 | 121.4° | 120.1° |
| F1 | P4 | C6 | H23 | 66.4° | 180.0° |
| F1 | P4 | C6 | H24 | 175.0° | 60.0° |
| H1 | C17 | C16 | H3 | 132.5° | 60.0° |
| H1 | C17 | C16 | H4 | 12.4° | 180.0° |
| H2 | C17 | C16 | H3 | 108.8° | 180.0° |
| H2 | C17 | C16 | H4 | 131.1° | 60.1° |
| H3 | C16 | N7 | H31 | 169.1° | 120.1° |
| H4 | C16 | N7 | H31 | 49.1° | 119.9° |
| H5 | C15 | C14 | H7 | 98.7° | 60.1° |
| H5 | C15 | C14 | H8 | 141.1° | 180.0° |
| H6 | C15 | C14 | H7 | 20.8° | 180.0° |
| H6 | C15 | C14 | H8 | 99.3° | 60.0° |
| H7 | C14 | C13 | H9 | 116.8° | 180.0° |
| H7 | C14 | C13 | H10 | 123.6° | 60.1° |
| H8 | C14 | C13 | H9 | 3.3° | 60.1° |
| H8 | C14 | C13 | H10 | 116.2° | 180.0° |
| H9 | C13 | C12 | H11 | 75.6° | 180.0° |
| H9 | C13 | C12 | H12 | 44.2° | 59.9° |
| H10 | C13 | C12 | H11 | 164.9° | 60.0° |
| H10 | C13 | C12 | H12 | 75.3° | 180.0° |
| H11 | C12 | C11 | H13 | 35.3° | NaN° |
| H11 | C12 | C11 | H14 | 155.1° | 60.1° |
| H12 | C12 | C11 | H13 | 155.1° | 60.1° |
| H12 | C12 | C11 | H14 | 85.0° | 180.0° |
| H13 | C11 | C10 | H15 | 99.4° | 180.0° |
| H13 | C11 | C10 | H16 | 140.7° | 60.0° |
| H14 | C11 | C10 | H15 | 140.8° | 60.0° |
| H14 | C11 | C10 | H16 | 20.9° | 180.0° |
| H15 | C10 | C9 | H29 | 5.3° | 180.0° |
| H15 | C10 | C9 | H30 | 124.8° | 60.0° |
| H16 | C10 | C9 | H29 | 125.2° | 60.0° |
| H16 | C10 | C9 | H30 | 115.3° | 180.0° |
| H18 | C1 | H19 | H20 | 120.0° | 120.0° |
| H18 | C1 | C2 | H21 | 60.5° | 59.9° |
| H18 | C1 | C2 | H22 | 60.5° | 180.0° |
| H19 | C1 | C2 | H21 | 179.5° | 180.0° |
| H19 | C1 | C2 | H22 | 59.5° | 60.0° |
| H20 | C1 | C2 | H21 | 59.5° | 60.0° |
| H20 | C1 | C2 | H22 | 179.5° | 60.0° |
| H23 | C6 | C7 | H25 | 43.5° | 59.9° |
| H23 | C6 | C7 | H26 | 163.9° | 179.9° |
| H24 | C6 | C7 | H25 | 162.0° | 180.0° |
| H24 | C6 | C7 | H26 | 77.5° | 60.0° |
| H25 | C7 | C8 | H27 | 171.2° | 180.0° |
| H25 | C7 | C8 | H28 | 51.3° | 60.0° |
| H26 | C7 | C8 | H27 | 50.8° | 60.0° |
| H26 | C7 | C8 | H28 | 69.2° | 180.0° |
| H27 | C8 | C9 | H29 | 176.3° | 60.0° |
| H27 | C8 | C9 | H30 | 64.2° | NaN° |
| H28 | C8 | C9 | H29 | 56.4° | 180.0° |
| H28 | C8 | C9 | H30 | 175.9° | 60.0° |
