NUN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C17 | doub | 1.36Å | 1.41Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.53Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.29Å | Aromatic |
| C15 | C14 | doub | 1.41Å | 1.58Å | Aromatic |
| C15 | C20 | sing | 1.41Å | 1.67Å | Aromatic |
| C14 | C13 | sing | 1.35Å | 1.42Å | Aromatic |
| C18 | C19 | doub | 1.37Å | 1.25Å | Aromatic |
| C13 | C12 | doub | 1.41Å | 1.33Å | Aromatic |
| C20 | C19 | sing | 1.40Å | 1.34Å | Aromatic |
| C20 | C21 | doub | 1.46Å | 1.50Å | Aromatic |
| C21 | C12 | sing | 1.41Å | 1.60Å | Aromatic |
| C21 | N22 | sing | 1.33Å | 1.55Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.35Å | Aromatic |
| C11 | N10 | doub | 1.32Å | 1.08Å | Aromatic |
| N22 | C09 | doub | 1.32Å | 1.23Å | Aromatic |
| N10 | C09 | sing | 1.33Å | 1.06Å | Aromatic |
| C09 | S08 | sing | 1.76Å | 1.83Å | |
| C03 | C02 | sing | 1.53Å | 1.53Å | |
| C04 | C02 | sing | 1.53Å | 1.53Å | |
| C07 | S08 | sing | 1.81Å | 1.85Å | |
| C07 | C05 | sing | 1.51Å | 1.54Å | |
| C05 | O06 | doub | 1.21Å | 1.18Å | |
| C05 | C02 | sing | 1.51Å | 1.53Å | |
| C02 | C01 | sing | 1.53Å | 1.54Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C03 | H7 | sing | 1.09Å | 1.10Å | |
| C03 | H8 | sing | 1.09Å | 1.10Å | |
| C04 | H9 | sing | 1.09Å | 1.10Å | |
| C04 | H10 | sing | 1.09Å | 1.10Å | |
| C04 | H11 | sing | 1.09Å | 1.10Å | |
| C07 | H12 | sing | 1.09Å | 1.10Å | |
| C07 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C16 | C15 | 123.8° | 119.8° |
| C16 | C17 | C18 | 124.1° | 120.9° |
| C16 | C17 | H2 | 117.9° | 119.6° |
| C17 | C16 | H16 | 118.1° | 120.1° |
| C16 | C15 | C14 | 148.0° | 121.0° |
| C16 | C15 | C20 | 101.4° | 119.1° |
| C15 | C16 | H16 | 118.1° | 120.1° |
| C17 | C18 | C19 | 123.2° | 120.8° |
| C18 | C17 | H2 | 118.0° | 119.6° |
| C17 | C18 | H17 | 118.4° | 119.6° |
| C14 | C15 | C20 | 110.6° | 119.9° |
| C15 | C14 | C13 | 128.0° | 121.4° |
| C15 | C14 | H15 | 116.0° | 119.3° |
| C15 | C20 | C19 | 124.7° | 119.7° |
| C15 | C20 | C21 | 110.5° | 118.7° |
| C14 | C13 | C12 | 127.7° | 121.3° |
| C14 | C13 | H1 | 116.2° | 119.3° |
| C13 | C14 | H15 | 116.0° | 119.3° |
| C18 | C19 | C20 | 122.9° | 119.7° |
| C19 | C18 | H17 | 118.4° | 119.6° |
| C18 | C19 | H18 | 118.5° | 120.2° |
| C13 | C12 | C21 | 109.1° | 120.1° |
| C13 | C12 | C11 | 142.8° | 121.8° |
| C12 | C13 | H1 | 116.2° | 119.4° |
| C19 | C20 | C21 | 124.7° | 121.6° |
| C20 | C19 | H18 | 118.6° | 120.2° |
| C20 | C21 | C12 | 133.8° | 118.6° |
| C20 | C21 | N22 | 116.9° | 122.2° |
| C12 | C21 | N22 | 109.3° | 119.2° |
| C21 | C12 | C11 | 108.1° | 118.1° |
| C21 | N22 | C09 | 113.6° | 120.2° |
| C12 | C11 | N10 | 129.2° | 118.6° |
| C12 | C11 | H14 | 115.4° | 120.7° |
| C11 | N10 | C09 | 128.8° | 121.5° |
| N10 | C11 | H14 | 115.4° | 120.7° |
| N22 | C09 | N10 | 130.9° | 122.3° |
| N22 | C09 | S08 | 112.4° | 118.8° |
| N10 | C09 | S08 | 116.7° | 118.9° |
| C09 | S08 | C07 | 109.4° | 100.0° |
| C03 | C02 | C04 | 109.2° | 109.5° |
| C03 | C02 | C05 | 109.3° | 109.5° |
| C03 | C02 | C01 | 110.7° | 109.4° |
| C02 | C03 | H6 | 109.5° | 109.5° |
| C02 | C03 | H7 | 109.5° | 109.5° |
| C02 | C03 | H8 | 109.5° | 109.5° |
| C04 | C02 | C05 | 109.8° | 109.5° |
| C04 | C02 | C01 | 109.5° | 109.4° |
| C02 | C04 | H9 | 109.5° | 109.4° |
| C02 | C04 | H10 | 109.5° | 109.4° |
| C02 | C04 | H11 | 109.4° | 109.5° |
| S08 | C07 | C05 | 111.7° | 109.5° |
| S08 | C07 | H12 | 108.9° | 109.5° |
| S08 | C07 | H13 | 108.9° | 109.5° |
| C07 | C05 | O06 | 121.4° | 120.0° |
| C07 | C05 | C02 | 119.6° | 120.0° |
| C05 | C07 | H12 | 108.9° | 109.4° |
| C05 | C07 | H13 | 108.9° | 109.4° |
| O06 | C05 | C02 | 119.0° | 120.1° |
| C05 | C02 | C01 | 108.3° | 109.4° |
| C02 | C01 | H3 | 109.5° | 109.4° |
| C02 | C01 | H4 | 109.5° | 109.5° |
| C02 | C01 | H5 | 109.5° | 109.4° |
| H3 | C01 | H4 | 109.5° | 109.5° |
| H3 | C01 | H5 | 109.4° | 109.5° |
| H4 | C01 | H5 | 109.4° | 109.5° |
| H6 | C03 | H7 | 109.5° | 109.4° |
| H6 | C03 | H8 | 109.5° | 109.5° |
| H7 | C03 | H8 | 109.5° | 109.5° |
| H9 | C04 | H10 | 109.5° | 109.5° |
| H9 | C04 | H11 | 109.5° | 109.5° |
| H10 | C04 | H11 | 109.5° | 109.5° |
| H12 | C07 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C16 | C15 | H16 | 180.0° | 179.9° |
| C16 | C17 | C18 | H2 | 180.0° | 179.8° |
| C17 | C16 | C15 | C14 | 179.9° | 179.9° |
| C17 | C16 | C15 | C20 | 0.2° | 0.1° |
| C16 | C17 | C18 | C19 | 0.1° | 0.1° |
| C16 | C17 | C18 | H17 | 179.8° | 179.8° |
| C15 | C16 | C17 | C18 | 0.1° | 0.2° |
| C16 | C15 | C14 | C20 | 179.7° | 180.0° |
| C16 | C15 | C14 | C13 | 177.1° | 180.0° |
| C16 | C15 | C20 | C19 | 0.2° | 0.0° |
| C16 | C15 | C20 | C21 | 179.9° | 179.7° |
| C15 | C16 | C17 | H2 | 179.9° | 180.0° |
| C16 | C15 | C14 | H15 | 2.9° | 0.1° |
| C17 | C18 | C19 | H17 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.2° | 0.0° |
| C18 | C17 | C16 | H16 | 179.9° | 180.0° |
| C17 | C18 | C19 | H18 | 179.8° | 179.9° |
| C15 | C14 | C13 | H15 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 5.6° | 0.0° |
| C14 | C15 | C20 | C19 | 179.9° | 180.0° |
| C14 | C15 | C20 | C21 | 0.0° | 0.3° |
| C15 | C14 | C13 | H1 | 174.4° | 179.7° |
| C14 | C15 | C16 | H16 | 0.1° | 0.1° |
| C20 | C15 | C14 | C13 | 3.1° | 0.0° |
| C15 | C20 | C19 | C18 | 0.3° | 0.1° |
| C15 | C20 | C19 | C21 | 179.9° | 179.7° |
| C15 | C20 | C21 | C12 | 1.4° | 0.6° |
| C15 | C20 | C21 | N22 | 178.4° | 180.0° |
| C20 | C15 | C14 | H15 | 176.8° | 179.9° |
| C20 | C15 | C16 | H16 | 179.8° | 179.9° |
| C15 | C20 | C19 | H18 | 179.7° | 180.0° |
| C14 | C13 | C12 | H1 | 180.0° | 179.8° |
| C14 | C13 | C12 | C21 | 3.5° | 0.3° |
| C14 | C13 | C12 | C11 | 176.8° | 179.8° |
| C18 | C19 | C20 | H18 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 179.9° | 179.7° |
| C19 | C18 | C17 | H2 | 179.9° | 180.0° |
| C13 | C12 | C21 | C20 | 0.1° | 0.6° |
| C13 | C12 | C21 | C11 | 179.8° | 180.0° |
| C13 | C12 | C21 | N22 | 180.0° | 179.9° |
| C13 | C12 | C11 | N10 | 179.9° | 180.0° |
| C13 | C12 | C11 | H14 | 0.1° | 0.0° |
| C12 | C13 | C14 | H15 | 174.4° | 179.9° |
| C19 | C20 | C21 | C12 | 178.5° | 179.7° |
| C19 | C20 | C21 | N22 | 1.7° | 0.3° |
| C20 | C19 | C18 | H17 | 179.8° | 179.9° |
| C20 | C21 | C12 | N22 | 179.8° | 179.5° |
| C20 | C21 | C12 | C11 | 179.9° | 179.5° |
| C20 | C21 | N22 | C09 | 180.0° | 179.3° |
| C21 | C20 | C19 | H18 | 0.1° | 0.4° |
| C21 | C12 | C11 | N10 | 0.2° | 0.0° |
| C12 | C21 | N22 | C09 | 0.1° | 0.1° |
| C21 | C12 | C13 | H1 | 176.5° | 179.9° |
| C21 | C12 | C11 | H14 | 179.8° | 179.9° |
| N22 | C21 | C12 | C11 | 0.2° | 0.0° |
| C21 | N22 | C09 | N10 | 0.2° | 0.2° |
| C21 | N22 | C09 | S08 | 179.7° | 179.9° |
| C12 | C11 | N10 | H14 | 180.0° | 180.0° |
| C12 | C11 | N10 | C09 | 0.1° | 0.0° |
| C11 | C12 | C13 | H1 | 3.3° | 0.0° |
| C11 | N10 | C09 | N22 | 0.3° | 0.1° |
| C11 | N10 | C09 | S08 | 179.6° | 180.0° |
| N22 | C09 | N10 | S08 | 179.9° | 179.9° |
| N22 | C09 | S08 | C07 | 9.6° | 179.9° |
| N10 | C09 | S08 | C07 | 170.4° | 0.0° |
| C09 | N10 | C11 | H14 | 179.9° | 180.0° |
| C09 | S08 | C07 | C05 | 93.9° | 180.0° |
| C09 | S08 | C07 | H12 | 145.7° | 60.0° |
| C09 | S08 | C07 | H13 | 26.4° | 60.0° |
| C03 | C02 | C04 | C05 | 119.8° | 120.1° |
| C03 | C02 | C04 | C01 | 121.3° | 120.0° |
| C03 | C02 | C05 | C07 | 136.3° | 60.0° |
| C03 | C02 | C05 | O06 | 43.7° | 120.0° |
| C03 | C02 | C05 | C01 | 120.7° | 120.0° |
| C03 | C02 | C01 | H3 | 180.0° | 60.0° |
| C03 | C02 | C01 | H4 | 60.0° | 180.0° |
| C03 | C02 | C01 | H5 | 60.0° | 60.0° |
| C02 | C03 | H6 | H7 | 120.0° | 120.0° |
| C02 | C03 | H6 | H8 | 120.0° | 120.0° |
| C02 | C03 | H7 | H8 | 120.0° | 120.0° |
| C03 | C02 | C04 | H9 | 180.0° | 180.0° |
| C03 | C02 | C04 | H10 | 60.0° | 60.0° |
| C03 | C02 | C04 | H11 | 60.0° | 59.9° |
| C04 | C02 | C05 | C07 | 16.6° | 60.0° |
| C04 | C02 | C05 | O06 | 163.5° | 119.9° |
| C04 | C02 | C05 | C01 | 119.6° | 120.0° |
| C04 | C02 | C01 | H3 | 59.6° | 180.0° |
| C04 | C02 | C01 | H4 | 60.4° | 60.0° |
| C04 | C02 | C01 | H5 | 179.6° | 60.0° |
| C04 | C02 | C03 | H6 | 180.0° | 59.9° |
| C04 | C02 | C03 | H7 | 60.0° | 60.0° |
| C04 | C02 | C03 | H8 | 60.0° | 180.0° |
| C02 | C04 | H9 | H10 | 120.0° | 119.9° |
| C02 | C04 | H9 | H11 | 120.0° | 120.1° |
| C02 | C04 | H10 | H11 | 120.0° | 120.0° |
| S08 | C07 | C05 | H12 | 120.3° | 120.1° |
| S08 | C07 | C05 | H13 | 120.3° | 120.0° |
| S08 | C07 | C05 | O06 | 11.5° | 0.0° |
| S08 | C07 | C05 | C02 | 168.5° | 180.0° |
| S08 | C07 | H12 | H13 | 118.9° | 120.0° |
| C07 | C05 | O06 | C02 | 180.0° | 180.0° |
| C07 | C05 | C02 | C01 | 103.0° | 180.0° |
| C05 | C07 | H12 | H13 | 119.0° | 120.0° |
| O06 | C05 | C02 | C01 | 76.9° | 0.0° |
| O06 | C05 | C07 | H12 | 131.8° | 120.1° |
| O06 | C05 | C07 | H13 | 108.9° | 119.9° |
| C05 | C02 | C01 | H3 | 60.2° | 60.0° |
| C05 | C02 | C01 | H4 | 179.8° | 60.0° |
| C05 | C02 | C01 | H5 | 59.8° | 180.0° |
| C05 | C02 | C03 | H6 | 59.9° | 180.0° |
| C05 | C02 | C03 | H7 | 179.8° | 60.1° |
| C05 | C02 | C03 | H8 | 60.2° | 60.0° |
| C05 | C02 | C04 | H9 | 60.2° | 59.9° |
| C05 | C02 | C04 | H10 | 59.9° | 60.0° |
| C05 | C02 | C04 | H11 | 179.8° | 180.0° |
| C02 | C05 | C07 | H12 | 48.2° | 60.0° |
| C02 | C05 | C07 | H13 | 71.2° | 60.0° |
| C02 | C01 | H3 | H4 | 120.0° | 120.0° |
| C02 | C01 | H3 | H5 | 120.0° | 120.0° |
| C02 | C01 | H4 | H5 | 120.0° | 120.0° |
| C01 | C02 | C03 | H6 | 59.4° | 60.0° |
| C01 | C02 | C03 | H7 | 60.6° | 180.0° |
| C01 | C02 | C03 | H8 | 179.4° | 60.0° |
| C01 | C02 | C04 | H9 | 58.7° | 60.0° |
| C01 | C02 | C04 | H10 | 178.7° | 180.0° |
| C01 | C02 | C04 | H11 | 61.3° | 60.0° |
| H1 | C13 | C14 | H15 | 5.6° | 0.2° |
| H2 | C17 | C16 | H16 | 0.1° | 0.1° |
| H2 | C17 | C18 | H17 | 0.1° | 0.0° |
| H3 | C01 | H4 | H5 | 119.9° | 120.1° |
| H6 | C03 | H7 | H8 | 120.0° | 120.0° |
| H9 | C04 | H10 | H11 | 120.0° | 120.0° |
| H17 | C18 | C19 | H18 | 0.2° | 0.2° |
