0UD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N20 | C16 | doub | 1.30Å | 1.28Å | |
| C03 | C02 | sing | 1.53Å | 1.53Å | |
| O21 | C14 | doub | 1.22Å | 1.22Å | |
| C18 | N17 | sing | 1.47Å | 1.45Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C16 | N17 | sing | 1.37Å | 1.43Å | |
| C16 | N15 | sing | 1.38Å | 1.43Å | |
| C02 | C04 | sing | 1.51Å | 1.51Å | |
| C02 | C01 | sing | 1.53Å | 1.55Å | |
| C14 | N15 | sing | 1.35Å | 1.44Å | |
| C14 | N13 | sing | 1.35Å | 1.38Å | |
| C05 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.37Å | Aromatic |
| C04 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C06 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | N13 | sing | 1.40Å | 1.42Å | |
| C12 | C08 | doub | 1.39Å | 1.43Å | Aromatic |
| C10 | C09 | sing | 1.53Å | 1.52Å | |
| C07 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | C09 | sing | 1.51Å | 1.52Å | |
| C09 | C11 | sing | 1.53Å | 1.51Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.09Å | 1.10Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C03 | H7 | sing | 1.09Å | 1.10Å | |
| C05 | H8 | sing | 1.08Å | 1.08Å | |
| C06 | H9 | sing | 1.08Å | 1.08Å | |
| C07 | H10 | sing | 1.08Å | 1.08Å | |
| C09 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| N13 | H23 | sing | 0.97Å | 1.00Å | |
| N15 | H24 | sing | 0.97Å | 1.00Å | |
| N17 | H25 | sing | 0.97Å | 1.00Å | |
| N20 | H26 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N20 | C16 | N17 | 121.7° | 120.0° |
| N20 | C16 | N15 | 126.5° | 120.0° |
| C16 | N20 | H26 | 112.0° | 120.0° |
| C03 | C02 | C04 | 112.3° | 109.5° |
| C03 | C02 | C01 | 109.2° | 109.5° |
| C03 | C02 | H4 | 106.7° | 109.5° |
| C02 | C03 | H5 | 109.5° | 109.4° |
| C02 | C03 | H6 | 109.5° | 109.5° |
| C02 | C03 | H7 | 109.5° | 109.5° |
| O21 | C14 | N15 | 123.9° | 120.0° |
| O21 | C14 | N13 | 122.2° | 120.0° |
| N17 | C18 | C19 | 109.5° | 109.5° |
| C18 | N17 | C16 | 121.4° | 120.0° |
| N17 | C18 | H18 | 109.4° | 109.5° |
| N17 | C18 | H19 | 109.5° | 109.4° |
| C18 | N17 | H25 | 119.3° | 120.0° |
| C19 | C18 | H18 | 109.5° | 109.5° |
| C19 | C18 | H19 | 109.5° | 109.5° |
| C18 | C19 | H20 | 109.5° | 109.5° |
| C18 | C19 | H21 | 109.4° | 109.5° |
| C18 | C19 | H22 | 109.4° | 109.4° |
| N17 | C16 | N15 | 111.8° | 120.0° |
| C16 | N17 | H25 | 119.3° | 120.0° |
| C16 | N15 | C14 | 120.8° | 120.0° |
| C16 | N15 | H24 | 119.6° | 120.0° |
| C04 | C02 | C01 | 114.9° | 109.5° |
| C02 | C04 | C05 | 118.8° | 120.0° |
| C02 | C04 | C12 | 122.1° | 120.0° |
| C04 | C02 | H4 | 106.8° | 109.5° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C01 | C02 | H4 | 106.4° | 109.5° |
| N15 | C14 | N13 | 113.9° | 120.0° |
| C14 | N15 | H24 | 119.6° | 120.0° |
| C14 | N13 | C12 | 124.8° | 120.0° |
| C14 | N13 | H23 | 117.6° | 120.0° |
| C04 | C05 | C06 | 121.0° | 120.1° |
| C05 | C04 | C12 | 119.1° | 119.9° |
| C04 | C05 | H8 | 119.5° | 120.0° |
| C05 | C06 | C07 | 120.3° | 120.2° |
| C06 | C05 | H8 | 119.5° | 119.9° |
| C05 | C06 | H9 | 119.9° | 119.9° |
| C04 | C12 | N13 | 116.0° | 120.1° |
| C04 | C12 | C08 | 120.5° | 119.9° |
| C06 | C07 | C08 | 121.1° | 120.1° |
| C07 | C06 | H9 | 119.8° | 119.9° |
| C06 | C07 | H10 | 119.4° | 120.0° |
| N13 | C12 | C08 | 123.5° | 120.1° |
| C12 | N13 | H23 | 117.6° | 120.0° |
| C12 | C08 | C07 | 117.9° | 119.9° |
| C12 | C08 | C09 | 126.3° | 120.0° |
| C10 | C09 | C08 | 113.2° | 109.5° |
| C10 | C09 | C11 | 110.1° | 109.5° |
| C10 | C09 | H11 | 104.5° | 109.5° |
| C09 | C10 | H12 | 109.5° | 109.5° |
| C09 | C10 | H13 | 109.5° | 109.5° |
| C09 | C10 | H14 | 109.4° | 109.5° |
| C07 | C08 | C09 | 115.8° | 120.0° |
| C08 | C07 | H10 | 119.5° | 119.9° |
| C08 | C09 | C11 | 118.4° | 109.5° |
| C08 | C09 | H11 | 104.5° | 109.5° |
| C11 | C09 | H11 | 104.6° | 109.5° |
| C09 | C11 | H15 | 109.5° | 109.5° |
| C09 | C11 | H16 | 109.4° | 109.4° |
| C09 | C11 | H17 | 109.5° | 109.4° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.4° | 109.4° |
| H5 | C03 | H6 | 109.5° | 109.5° |
| H5 | C03 | H7 | 109.5° | 109.5° |
| H6 | C03 | H7 | 109.5° | 109.5° |
| H12 | C10 | H13 | 109.5° | 109.4° |
| H12 | C10 | H14 | 109.5° | 109.4° |
| H13 | C10 | H14 | 109.5° | 109.4° |
| H15 | C11 | H16 | 109.5° | 109.5° |
| H15 | C11 | H17 | 109.5° | 109.5° |
| H16 | C11 | H17 | 109.5° | 109.5° |
| H18 | C18 | H19 | 109.5° | 109.5° |
| H20 | C19 | H21 | 109.5° | 109.5° |
| H20 | C19 | H22 | 109.5° | 109.5° |
| H21 | C19 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N20 | C16 | N17 | C18 | 1.1° | 6.3° |
| N20 | C16 | N17 | N15 | 179.0° | 180.0° |
| N20 | C16 | N15 | C14 | 0.6° | 173.6° |
| N20 | C16 | N15 | H24 | 179.4° | 6.4° |
| N20 | C16 | N17 | H25 | 179.0° | 173.7° |
| C03 | C02 | C04 | C01 | 125.6° | 120.0° |
| C03 | C02 | C04 | H4 | 116.6° | 120.0° |
| C03 | C02 | C01 | H4 | 114.8° | 120.0° |
| C03 | C02 | C04 | C05 | 46.1° | 60.3° |
| C03 | C02 | C04 | C12 | 134.7° | 120.0° |
| C03 | C02 | C01 | H1 | 180.0° | 60.0° |
| C03 | C02 | C01 | H2 | 60.0° | 60.0° |
| C03 | C02 | C01 | H3 | 60.0° | 180.0° |
| C02 | C03 | H5 | H6 | 120.0° | 120.0° |
| C02 | C03 | H5 | H7 | 120.0° | 120.0° |
| C02 | C03 | H6 | H7 | 120.0° | 120.0° |
| O21 | C14 | N15 | C16 | 0.1° | 5.9° |
| O21 | C14 | N15 | N13 | 179.5° | 180.0° |
| O21 | C14 | N13 | C12 | 1.8° | 4.3° |
| O21 | C14 | N13 | H23 | 178.2° | 175.7° |
| O21 | C14 | N15 | H24 | 180.0° | 174.1° |
| N17 | C18 | C19 | H18 | 120.0° | 120.0° |
| N17 | C18 | C19 | H19 | 120.0° | 120.0° |
| C18 | N17 | C16 | H25 | 180.0° | 180.0° |
| C18 | N17 | C16 | N15 | 179.9° | 173.8° |
| N17 | C18 | H18 | H19 | 120.0° | 120.0° |
| N17 | C18 | C19 | H20 | 180.0° | 60.0° |
| N17 | C18 | C19 | H21 | 60.0° | 60.0° |
| N17 | C18 | C19 | H22 | 60.0° | 180.0° |
| C19 | C18 | N17 | C16 | 178.4° | 180.0° |
| C19 | C18 | H18 | H19 | 120.0° | 120.1° |
| C18 | C19 | H20 | H21 | 120.0° | 120.0° |
| C18 | C19 | H20 | H22 | 120.0° | 120.0° |
| C18 | C19 | H21 | H22 | 120.0° | 120.0° |
| C19 | C18 | N17 | H25 | 1.7° | 0.0° |
| N17 | C16 | N15 | C14 | 179.5° | 6.5° |
| C16 | N17 | C18 | H18 | 61.7° | 60.0° |
| C16 | N17 | C18 | H19 | 58.4° | 60.0° |
| N17 | C16 | N15 | H24 | 0.4° | 173.6° |
| N17 | C16 | N20 | H26 | 178.9° | 174.9° |
| C16 | N15 | C14 | H24 | 180.0° | 180.0° |
| C16 | N15 | C14 | N13 | 179.5° | 174.1° |
| N15 | C16 | N17 | H25 | 0.1° | 6.2° |
| N15 | C16 | N20 | H26 | 0.0° | 5.1° |
| C04 | C02 | C01 | H4 | 118.0° | 120.0° |
| C02 | C04 | C05 | C12 | 179.2° | 179.7° |
| C02 | C04 | C05 | C06 | 179.7° | 180.0° |
| C02 | C04 | C12 | N13 | 0.7° | 0.0° |
| C02 | C04 | C12 | C08 | 179.1° | 179.8° |
| C04 | C02 | C01 | H1 | 52.8° | 60.0° |
| C04 | C02 | C01 | H2 | 67.2° | 180.0° |
| C04 | C02 | C01 | H3 | 172.8° | 60.0° |
| C04 | C02 | C03 | H5 | 180.0° | 180.0° |
| C04 | C02 | C03 | H6 | 60.0° | 60.0° |
| C04 | C02 | C03 | H7 | 60.0° | 60.0° |
| C02 | C04 | C05 | H8 | 0.3° | 0.1° |
| C01 | C02 | C04 | C05 | 79.6° | 59.7° |
| C01 | C02 | C04 | C12 | 99.7° | 120.0° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | C02 | C03 | H5 | 51.3° | 60.0° |
| C01 | C02 | C03 | H6 | 68.7° | 60.0° |
| C01 | C02 | C03 | H7 | 171.3° | 180.0° |
| N15 | C14 | N13 | C12 | 178.7° | 175.7° |
| N15 | C14 | N13 | H23 | 1.3° | 4.3° |
| C14 | N13 | C12 | C04 | 80.7° | 121.0° |
| C14 | N13 | C12 | H23 | 180.0° | 180.0° |
| C14 | N13 | C12 | C08 | 101.0° | 58.8° |
| N13 | C14 | N15 | H24 | 0.5° | 5.9° |
| C04 | C05 | C06 | H8 | 180.0° | 179.9° |
| C04 | C05 | C06 | C07 | 0.9° | 0.0° |
| C05 | C04 | C12 | N13 | 178.5° | 179.7° |
| C05 | C04 | C12 | C08 | 0.2° | 0.5° |
| C05 | C04 | C02 | H4 | 162.7° | 179.7° |
| C04 | C05 | C06 | H9 | 179.1° | 179.9° |
| C06 | C05 | C04 | C12 | 0.5° | 0.3° |
| C05 | C06 | C07 | H9 | 180.0° | 180.0° |
| C05 | C06 | C07 | C08 | 0.6° | 0.1° |
| C05 | C06 | C07 | H10 | 179.4° | 180.0° |
| C04 | C12 | N13 | C08 | 178.3° | 179.8° |
| C04 | C12 | C08 | C07 | 0.4° | 0.4° |
| C04 | C12 | C08 | C09 | 179.5° | 179.7° |
| C12 | C04 | C02 | H4 | 18.1° | 0.0° |
| C12 | C04 | C05 | H8 | 179.5° | 179.8° |
| C04 | C12 | N13 | H23 | 99.3° | 59.0° |
| C06 | C07 | C08 | C12 | 0.1° | 0.2° |
| C06 | C07 | C08 | H10 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 179.2° | 180.0° |
| C07 | C06 | C05 | H8 | 179.1° | 179.9° |
| N13 | C12 | C08 | C07 | 178.6° | 179.8° |
| N13 | C12 | C08 | C09 | 2.3° | 0.1° |
| C12 | C08 | C09 | C10 | 80.3° | 155.0° |
| C12 | C08 | C07 | C09 | 179.2° | 179.8° |
| C12 | C08 | C09 | C11 | 50.8° | 84.9° |
| C12 | C08 | C07 | H10 | 180.0° | 179.8° |
| C12 | C08 | C09 | H11 | 166.7° | 35.1° |
| C08 | C12 | N13 | H23 | 79.0° | 121.2° |
| C10 | C09 | C08 | C07 | 98.8° | 25.1° |
| C10 | C09 | C08 | C11 | 131.1° | 120.0° |
| C10 | C09 | C08 | H11 | 113.1° | 120.0° |
| C10 | C09 | C11 | H11 | 111.8° | 120.0° |
| C09 | C10 | H12 | H13 | 120.0° | 120.0° |
| C09 | C10 | H12 | H14 | 120.0° | 120.1° |
| C09 | C10 | H13 | H14 | 120.0° | 120.1° |
| C10 | C09 | C11 | H15 | 180.0° | 180.0° |
| C10 | C09 | C11 | H16 | 60.0° | 60.0° |
| C10 | C09 | C11 | H17 | 60.0° | 60.0° |
| C07 | C08 | C09 | C11 | 130.1° | 94.9° |
| C08 | C07 | C06 | H9 | 179.4° | 180.0° |
| C07 | C08 | C09 | H11 | 14.3° | 145.1° |
| C08 | C09 | C11 | H11 | 115.8° | 120.0° |
| C09 | C08 | C07 | H10 | 0.8° | 0.0° |
| C08 | C09 | C10 | H12 | 180.0° | 180.0° |
| C08 | C09 | C10 | H13 | 60.0° | 60.0° |
| C08 | C09 | C10 | H14 | 60.0° | 60.0° |
| C08 | C09 | C11 | H15 | 47.5° | 60.0° |
| C08 | C09 | C11 | H16 | 72.5° | 180.0° |
| C08 | C09 | C11 | H17 | 167.5° | 60.0° |
| C11 | C09 | C10 | H12 | 44.9° | 60.0° |
| C11 | C09 | C10 | H13 | 75.1° | 180.0° |
| C11 | C09 | C10 | H14 | 164.9° | 60.0° |
| C09 | C11 | H15 | H16 | 120.0° | 120.0° |
| C09 | C11 | H15 | H17 | 120.0° | 119.9° |
| C09 | C11 | H16 | H17 | 120.0° | 119.9° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H1 | C01 | C02 | H4 | 65.2° | 180.0° |
| H2 | C01 | C02 | H4 | 174.8° | 60.0° |
| H3 | C01 | C02 | H4 | 54.8° | 60.0° |
| H4 | C02 | C03 | H5 | 63.3° | 60.0° |
| H4 | C02 | C03 | H6 | 176.7° | NaN° |
| H4 | C02 | C03 | H7 | 56.7° | 60.0° |
| H5 | C03 | H6 | H7 | 120.0° | 120.0° |
| H8 | C05 | C06 | H9 | 0.9° | 0.0° |
| H9 | C06 | C07 | H10 | 0.6° | 0.0° |
| H11 | C09 | C10 | H12 | 66.9° | 60.0° |
| H11 | C09 | C10 | H13 | 173.1° | 60.0° |
| H11 | C09 | C10 | H14 | 53.1° | 180.0° |
| H11 | C09 | C11 | H15 | 68.2° | 60.0° |
| H11 | C09 | C11 | H16 | 171.8° | 60.0° |
| H11 | C09 | C11 | H17 | 51.8° | 180.0° |
| H12 | C10 | H13 | H14 | 120.0° | 119.9° |
| H15 | C11 | H16 | H17 | 120.0° | 120.1° |
| H18 | C18 | C19 | H20 | 60.0° | 60.0° |
| H18 | C18 | C19 | H21 | 180.0° | 180.0° |
| H18 | C18 | C19 | H22 | 60.0° | 60.0° |
| H18 | C18 | N17 | H25 | 118.3° | 120.0° |
| H19 | C18 | C19 | H20 | 60.0° | 180.0° |
| H19 | C18 | C19 | H21 | 60.0° | 60.0° |
| H19 | C18 | C19 | H22 | 180.0° | 60.0° |
| H19 | C18 | N17 | H25 | 121.7° | 120.0° |
| H20 | C19 | H21 | H22 | 120.0° | 120.0° |
