NUU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N16 | C17 | doub | 1.32Å | 1.38Å | Aromatic |
| N16 | C15 | sing | 1.32Å | 1.37Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.51Å | 1.57Å | |
| C14 | C13 | sing | 1.53Å | 1.59Å | |
| C15 | C20 | doub | 1.39Å | 1.42Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.43Å | Aromatic |
| C13 | C12 | sing | 1.50Å | 1.50Å | |
| C20 | C19 | sing | 1.39Å | 1.45Å | Aromatic |
| C20 | C21 | sing | 1.48Å | 1.46Å | |
| C12 | C21 | doub | 1.40Å | 1.42Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.45Å | Aromatic |
| C21 | N22 | sing | 1.33Å | 1.42Å | Aromatic |
| C11 | N10 | doub | 1.32Å | 1.37Å | Aromatic |
| N22 | C09 | doub | 1.33Å | 1.36Å | Aromatic |
| N10 | C09 | sing | 1.33Å | 1.34Å | Aromatic |
| C09 | S08 | sing | 1.76Å | 1.76Å | |
| C03 | C02 | sing | 1.53Å | 1.59Å | |
| C07 | S08 | sing | 1.81Å | 1.78Å | |
| C07 | C05 | sing | 1.51Å | 1.49Å | |
| C05 | C02 | sing | 1.51Å | 1.49Å | |
| C05 | O06 | doub | 1.21Å | 1.27Å | |
| C01 | C02 | sing | 1.53Å | 1.55Å | |
| C02 | C04 | sing | 1.53Å | 1.58Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C03 | H7 | sing | 1.09Å | 1.10Å | |
| C03 | H8 | sing | 1.09Å | 1.10Å | |
| C03 | H9 | sing | 1.09Å | 1.10Å | |
| C04 | H10 | sing | 1.09Å | 1.10Å | |
| C04 | H11 | sing | 1.09Å | 1.10Å | |
| C04 | H12 | sing | 1.09Å | 1.10Å | |
| C07 | H13 | sing | 1.09Å | 1.10Å | |
| C07 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | N16 | C15 | 117.7° | 121.9° |
| N16 | C17 | C18 | 124.0° | 121.2° |
| N16 | C17 | H3 | 118.0° | 119.3° |
| N16 | C15 | C14 | 118.8° | 120.2° |
| N16 | C15 | C20 | 121.8° | 120.0° |
| C17 | C18 | C19 | 119.6° | 119.2° |
| C18 | C17 | H3 | 118.0° | 119.4° |
| C17 | C18 | H18 | 120.2° | 120.4° |
| C15 | C14 | C13 | 112.7° | 110.7° |
| C14 | C15 | C20 | 119.4° | 119.8° |
| C15 | C14 | H16 | 108.7° | 109.2° |
| C15 | C14 | H17 | 108.6° | 109.2° |
| C14 | C13 | C12 | 108.9° | 110.8° |
| C14 | C13 | H1 | 109.6° | 109.2° |
| C14 | C13 | H2 | 109.6° | 109.2° |
| C13 | C14 | H16 | 108.6° | 109.2° |
| C13 | C14 | H17 | 108.7° | 109.2° |
| C15 | C20 | C19 | 120.8° | 119.6° |
| C15 | C20 | C21 | 118.0° | 119.3° |
| C18 | C19 | C20 | 115.9° | 118.0° |
| C19 | C18 | H18 | 120.2° | 120.4° |
| C18 | C19 | H19 | 122.1° | 121.0° |
| C13 | C12 | C21 | 120.9° | 120.2° |
| C13 | C12 | C11 | 121.3° | 121.1° |
| C12 | C13 | H1 | 109.6° | 109.2° |
| C12 | C13 | H2 | 109.6° | 109.2° |
| C19 | C20 | C21 | 120.6° | 121.0° |
| C20 | C19 | H19 | 122.0° | 121.0° |
| C20 | C21 | C12 | 121.9° | 118.9° |
| C20 | C21 | N22 | 117.0° | 121.9° |
| C21 | C12 | C11 | 117.9° | 118.6° |
| C12 | C21 | N22 | 121.1° | 119.2° |
| C12 | C11 | N10 | 118.4° | 119.0° |
| C12 | C11 | H15 | 120.8° | 120.5° |
| C21 | N22 | C09 | 116.3° | 120.3° |
| C11 | N10 | C09 | 121.2° | 121.1° |
| N10 | C11 | H15 | 120.8° | 120.5° |
| N22 | C09 | N10 | 125.0° | 121.7° |
| N22 | C09 | S08 | 114.1° | 119.2° |
| N10 | C09 | S08 | 120.8° | 119.1° |
| C09 | S08 | C07 | 108.8° | 100.0° |
| C03 | C02 | C05 | 109.2° | 109.5° |
| C03 | C02 | C01 | 108.9° | 109.5° |
| C03 | C02 | C04 | 109.7° | 109.5° |
| C02 | C03 | H7 | 109.5° | 109.5° |
| C02 | C03 | H8 | 109.5° | 109.5° |
| C02 | C03 | H9 | 109.5° | 109.4° |
| S08 | C07 | C05 | 118.8° | 109.5° |
| S08 | C07 | H13 | 107.1° | 109.5° |
| S08 | C07 | H14 | 107.1° | 109.4° |
| C07 | C05 | C02 | 126.4° | 120.0° |
| C07 | C05 | O06 | 117.7° | 120.0° |
| C05 | C07 | H13 | 107.1° | 109.5° |
| C05 | C07 | H14 | 107.1° | 109.5° |
| C02 | C05 | O06 | 115.6° | 120.0° |
| C05 | C02 | C01 | 113.7° | 109.4° |
| C05 | C02 | C04 | 103.7° | 109.5° |
| C01 | C02 | C04 | 111.6° | 109.5° |
| C02 | C01 | H4 | 109.5° | 109.5° |
| C02 | C01 | H5 | 109.5° | 109.5° |
| C02 | C01 | H6 | 109.5° | 109.5° |
| C02 | C04 | H10 | 109.5° | 109.5° |
| C02 | C04 | H11 | 109.4° | 109.5° |
| C02 | C04 | H12 | 109.5° | 109.5° |
| H1 | C13 | H2 | 109.5° | 109.2° |
| H4 | C01 | H5 | 109.4° | 109.5° |
| H4 | C01 | H6 | 109.5° | 109.4° |
| H5 | C01 | H6 | 109.5° | 109.5° |
| H7 | C03 | H8 | 109.5° | 109.5° |
| H7 | C03 | H9 | 109.4° | 109.4° |
| H8 | C03 | H9 | 109.5° | 109.5° |
| H10 | C04 | H11 | 109.5° | 109.5° |
| H10 | C04 | H12 | 109.4° | 109.4° |
| H11 | C04 | H12 | 109.5° | 109.5° |
| H13 | C07 | H14 | 109.5° | 109.5° |
| H16 | C14 | H17 | 109.5° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N16 | C17 | C18 | H3 | 180.0° | 179.9° |
| C17 | N16 | C15 | C14 | 178.9° | 178.8° |
| C17 | N16 | C15 | C20 | 0.5° | 0.8° |
| N16 | C17 | C18 | C19 | 1.5° | 0.3° |
| N16 | C17 | C18 | H18 | 178.5° | 179.7° |
| C15 | N16 | C17 | C18 | 2.1° | 0.1° |
| N16 | C15 | C14 | C20 | 178.5° | 179.5° |
| N16 | C15 | C14 | C13 | 150.8° | 143.9° |
| N16 | C15 | C20 | C19 | 3.8° | 1.0° |
| N16 | C15 | C20 | C21 | 175.3° | 177.8° |
| C15 | N16 | C17 | H3 | 177.8° | 179.9° |
| N16 | C15 | C14 | H16 | 30.3° | 23.5° |
| N16 | C15 | C14 | H17 | 88.7° | 95.8° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 1.7° | 0.1° |
| C17 | C18 | C19 | H19 | 178.2° | 180.0° |
| C15 | C14 | C13 | H16 | 120.5° | 120.3° |
| C15 | C14 | C13 | H17 | 120.5° | 120.3° |
| C15 | C14 | C13 | C12 | 46.5° | 50.7° |
| C14 | C15 | C20 | C19 | 177.8° | 178.5° |
| C14 | C15 | C20 | C21 | 6.3° | 2.6° |
| C15 | C14 | C13 | H1 | 73.5° | 69.6° |
| C15 | C14 | C13 | H2 | 166.4° | 171.1° |
| C15 | C14 | H16 | H17 | 118.5° | 119.4° |
| C13 | C14 | C15 | C20 | 27.7° | 36.6° |
| C14 | C13 | C12 | H1 | 119.9° | 120.3° |
| C14 | C13 | C12 | H2 | 119.9° | 120.3° |
| C14 | C13 | C12 | C21 | 35.9° | 35.0° |
| C14 | C13 | C12 | C11 | 144.1° | 145.1° |
| C14 | C13 | H1 | H2 | 120.3° | 119.3° |
| C13 | C14 | H16 | H17 | 118.5° | 119.4° |
| C15 | C20 | C19 | C18 | 4.2° | 0.6° |
| C15 | C20 | C19 | C21 | 171.4° | 178.8° |
| C15 | C20 | C21 | C12 | 20.6° | 16.6° |
| C15 | C20 | C21 | N22 | 157.2° | 164.8° |
| C20 | C15 | C14 | H16 | 148.1° | 156.9° |
| C20 | C15 | C14 | H17 | 92.8° | 83.7° |
| C15 | C20 | C19 | H19 | 175.7° | 179.4° |
| C18 | C19 | C20 | H19 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 175.6° | 178.2° |
| C19 | C18 | C17 | H3 | 178.5° | 179.6° |
| C13 | C12 | C21 | C20 | 2.8° | 1.1° |
| C13 | C12 | C21 | C11 | 180.0° | 179.9° |
| C13 | C12 | C21 | N22 | 179.5° | 177.6° |
| C13 | C12 | C11 | N10 | 178.6° | 178.8° |
| C12 | C13 | H1 | H2 | 120.3° | 119.4° |
| C13 | C12 | C11 | H15 | 1.4° | 1.2° |
| C12 | C13 | C14 | H16 | 166.9° | 171.1° |
| C12 | C13 | C14 | H17 | 74.0° | 69.6° |
| C19 | C20 | C21 | C12 | 167.8° | 162.2° |
| C19 | C20 | C21 | N22 | 14.5° | 16.4° |
| C20 | C19 | C18 | H18 | 178.3° | 179.9° |
| C20 | C21 | C12 | N22 | 177.7° | 178.6° |
| C20 | C21 | C12 | C11 | 177.2° | 179.0° |
| C20 | C21 | N22 | C09 | 175.5° | 179.3° |
| C21 | C20 | C19 | H19 | 4.4° | 1.8° |
| C21 | C12 | C11 | N10 | 1.4° | 1.1° |
| C12 | C21 | N22 | C09 | 2.2° | 2.1° |
| C21 | C12 | C13 | H1 | 83.9° | 85.3° |
| C21 | C12 | C13 | H2 | 155.9° | 155.3° |
| C21 | C12 | C11 | H15 | 178.6° | 178.9° |
| C11 | C12 | C21 | N22 | 0.5° | 2.4° |
| C12 | C11 | N10 | H15 | 180.0° | 180.0° |
| C12 | C11 | N10 | C09 | 1.5° | 0.4° |
| C11 | C12 | C13 | H1 | 96.1° | 94.6° |
| C11 | C12 | C13 | H2 | 24.1° | 24.7° |
| C21 | N22 | C09 | N10 | 2.4° | 0.6° |
| C21 | N22 | C09 | S08 | 179.9° | 179.5° |
| C11 | N10 | C09 | N22 | 0.5° | 0.7° |
| C11 | N10 | C09 | S08 | 178.1° | 179.2° |
| N22 | C09 | N10 | S08 | 177.6° | 179.9° |
| N22 | C09 | S08 | C07 | 4.6° | 180.0° |
| N10 | C09 | S08 | C07 | 173.3° | 0.0° |
| C09 | N10 | C11 | H15 | 178.5° | 179.6° |
| C09 | S08 | C07 | C05 | 71.3° | 180.0° |
| C09 | S08 | C07 | H13 | 167.4° | 60.0° |
| C09 | S08 | C07 | H14 | 50.1° | 60.0° |
| C03 | C02 | C05 | C07 | 28.3° | 60.0° |
| C03 | C02 | C05 | C01 | 121.8° | 120.0° |
| C03 | C02 | C05 | C04 | 116.9° | 120.0° |
| C03 | C02 | C05 | O06 | 159.1° | 120.0° |
| C03 | C02 | C01 | C04 | 121.2° | 120.0° |
| C03 | C02 | C01 | H4 | 180.0° | 60.0° |
| C03 | C02 | C01 | H5 | 60.0° | 60.0° |
| C03 | C02 | C01 | H6 | 60.0° | 180.0° |
| C02 | C03 | H7 | H8 | 120.0° | 120.1° |
| C02 | C03 | H7 | H9 | 120.0° | 119.9° |
| C02 | C03 | H8 | H9 | 120.0° | 120.0° |
| C03 | C02 | C04 | H10 | 180.0° | 180.0° |
| C03 | C02 | C04 | H11 | 60.0° | 60.0° |
| C03 | C02 | C04 | H12 | 60.0° | 60.0° |
| S08 | C07 | C05 | H13 | 121.3° | 120.0° |
| S08 | C07 | C05 | H14 | 121.3° | 119.9° |
| S08 | C07 | C05 | C02 | 178.4° | 180.0° |
| S08 | C07 | C05 | O06 | 5.9° | 0.0° |
| S08 | C07 | H13 | H14 | 115.8° | 120.0° |
| C07 | C05 | C02 | O06 | 172.6° | 179.9° |
| C07 | C05 | C02 | C01 | 150.1° | 180.0° |
| C07 | C05 | C02 | C04 | 88.6° | 60.0° |
| C05 | C07 | H13 | H14 | 115.8° | 120.0° |
| C05 | C02 | C01 | C04 | 116.8° | 120.0° |
| C05 | C02 | C01 | H4 | 58.1° | 180.0° |
| C05 | C02 | C01 | H5 | 178.1° | 60.0° |
| C05 | C02 | C01 | H6 | 61.9° | 60.0° |
| C05 | C02 | C03 | H7 | 180.0° | 179.9° |
| C05 | C02 | C03 | H8 | 60.0° | 60.0° |
| C05 | C02 | C03 | H9 | 60.0° | 60.0° |
| C05 | C02 | C04 | H10 | 63.5° | 60.0° |
| C05 | C02 | C04 | H11 | 56.5° | 60.1° |
| C05 | C02 | C04 | H12 | 176.5° | 180.0° |
| C02 | C05 | C07 | H13 | 57.1° | 60.0° |
| C02 | C05 | C07 | H14 | 60.2° | 60.1° |
| O06 | C05 | C02 | C01 | 37.3° | 0.0° |
| O06 | C05 | C02 | C04 | 84.1° | 120.0° |
| O06 | C05 | C07 | H13 | 115.4° | 120.0° |
| O06 | C05 | C07 | H14 | 127.3° | 120.0° |
| C02 | C01 | H4 | H5 | 120.0° | 120.0° |
| C02 | C01 | H4 | H6 | 120.0° | 120.0° |
| C02 | C01 | H5 | H6 | 120.0° | 120.0° |
| C01 | C02 | C03 | H7 | 55.3° | 59.9° |
| C01 | C02 | C03 | H8 | 175.3° | 180.0° |
| C01 | C02 | C03 | H9 | 64.7° | 60.0° |
| C01 | C02 | C04 | H10 | 59.3° | 60.0° |
| C01 | C02 | C04 | H11 | 179.3° | 180.0° |
| C01 | C02 | C04 | H12 | 60.7° | 60.0° |
| C04 | C02 | C01 | H4 | 58.7° | 60.0° |
| C04 | C02 | C01 | H5 | 61.3° | 180.0° |
| C04 | C02 | C01 | H6 | 178.7° | 60.0° |
| C04 | C02 | C03 | H7 | 67.1° | 60.1° |
| C04 | C02 | C03 | H8 | 53.0° | 60.0° |
| C04 | C02 | C03 | H9 | 173.0° | 180.0° |
| C02 | C04 | H10 | H11 | 120.0° | 120.0° |
| C02 | C04 | H10 | H12 | 120.0° | 120.0° |
| C02 | C04 | H11 | H12 | 120.0° | 120.0° |
| H1 | C13 | C14 | H16 | 47.0° | 50.7° |
| H1 | C13 | C14 | H17 | 166.1° | 170.1° |
| H2 | C13 | C14 | H16 | 73.1° | 68.6° |
| H2 | C13 | C14 | H17 | 45.9° | 50.8° |
| H3 | C17 | C18 | H18 | 1.5° | 0.3° |
| H4 | C01 | H5 | H6 | 120.0° | 120.0° |
| H7 | C03 | H8 | H9 | 120.0° | 119.9° |
| H10 | C04 | H11 | H12 | 120.0° | 120.0° |
| H18 | C18 | C19 | H19 | 1.7° | 0.0° |
