0OW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.35Å | 1.35Å | |
| C21 | C20 | sing | 1.55Å | 1.56Å | |
| C21 | C22 | sing | 1.54Å | 1.56Å | |
| O25 | C23 | sing | 1.43Å | 1.44Å | |
| C20 | C18 | sing | 1.55Å | 1.55Å | |
| O3 | C2 | doub | 1.22Å | 1.22Å | |
| C2 | C4 | sing | 1.47Å | 1.50Å | |
| C22 | C23 | sing | 1.54Å | 1.53Å | |
| O17 | C18 | sing | 1.43Å | 1.44Å | |
| O17 | C16 | sing | 1.35Å | 1.37Å | |
| C23 | C18 | sing | 1.54Å | 1.52Å | |
| C4 | C16 | doub | 1.41Å | 1.44Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.45Å | Aromatic |
| C16 | N15 | sing | 1.33Å | 1.35Å | Aromatic |
| N6 | C5 | sing | 1.38Å | 1.38Å | |
| C5 | N7 | doub | 1.33Å | 1.35Å | Aromatic |
| N15 | C8 | doub | 1.32Å | 1.34Å | Aromatic |
| N7 | C8 | sing | 1.32Å | 1.33Å | Aromatic |
| C8 | O9 | sing | 1.35Å | 1.36Å | |
| C11 | C12 | sing | 1.55Å | 1.55Å | |
| C11 | C10 | sing | 1.55Å | 1.55Å | |
| C12 | C13 | sing | 1.54Å | 1.54Å | |
| O9 | C10 | sing | 1.43Å | 1.44Å | |
| C10 | C14 | sing | 1.54Å | 1.54Å | |
| C13 | C14 | sing | 1.54Å | 1.54Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| N6 | H12 | sing | 0.97Å | 1.00Å | |
| N6 | H13 | sing | 0.97Å | 1.00Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| C20 | H16 | sing | 1.09Å | 1.10Å | |
| C21 | H17 | sing | 1.09Å | 1.10Å | |
| C21 | H18 | sing | 1.09Å | 1.10Å | |
| C22 | H19 | sing | 1.09Å | 1.10Å | |
| C22 | H20 | sing | 1.09Å | 1.10Å | |
| C23 | H21 | sing | 1.09Å | 1.10Å | |
| O25 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C2 | O3 | 118.7° | 120.0° |
| N1 | C2 | C4 | 120.7° | 120.0° |
| C2 | N1 | H1 | 120.0° | 120.0° |
| C2 | N1 | H2 | 120.0° | 120.0° |
| C20 | C21 | C22 | 105.4° | 104.2° |
| C21 | C20 | C18 | 105.6° | 102.7° |
| C21 | C20 | H15 | 110.4° | 110.7° |
| C21 | C20 | H16 | 110.4° | 110.9° |
| C20 | C21 | H17 | 110.5° | 110.5° |
| C20 | C21 | H18 | 110.5° | 110.5° |
| C21 | C22 | C23 | 104.4° | 106.6° |
| C22 | C21 | H17 | 110.4° | 110.5° |
| C22 | C21 | H18 | 110.5° | 110.5° |
| C21 | C22 | H19 | 110.7° | 110.1° |
| C21 | C22 | H20 | 110.7° | 110.1° |
| O25 | C23 | C22 | 109.8° | 110.0° |
| O25 | C23 | C18 | 110.6° | 110.0° |
| O25 | C23 | H21 | 111.8° | 110.0° |
| C23 | O25 | H22 | 109.5° | 114.1° |
| C20 | C18 | O17 | 111.2° | 110.5° |
| C20 | C18 | C23 | 104.8° | 104.3° |
| C20 | C18 | H14 | 109.4° | 110.5° |
| C18 | C20 | H15 | 110.4° | 110.8° |
| C18 | C20 | H16 | 110.4° | 110.8° |
| O3 | C2 | C4 | 120.6° | 120.0° |
| C2 | C4 | C16 | 122.1° | 121.0° |
| C2 | C4 | C5 | 121.8° | 121.0° |
| C22 | C23 | C18 | 103.2° | 106.5° |
| C23 | C22 | H19 | 110.7° | 110.1° |
| C23 | C22 | H20 | 110.7° | 109.9° |
| C22 | C23 | H21 | 110.5° | 110.1° |
| C18 | O17 | C16 | 118.7° | 117.0° |
| O17 | C18 | C23 | 110.8° | 110.5° |
| O17 | C18 | H14 | 110.8° | 110.4° |
| O17 | C16 | C4 | 121.3° | 120.5° |
| O17 | C16 | N15 | 119.8° | 120.5° |
| C23 | C18 | H14 | 109.7° | 110.5° |
| C18 | C23 | H21 | 110.6° | 110.3° |
| C16 | C4 | C5 | 116.1° | 118.0° |
| C4 | C16 | N15 | 118.9° | 119.0° |
| C4 | C5 | N6 | 121.1° | 120.6° |
| C4 | C5 | N7 | 119.6° | 118.8° |
| C16 | N15 | C8 | 122.5° | 121.0° |
| N6 | C5 | N7 | 119.3° | 120.6° |
| C5 | N6 | H12 | 109.5° | 120.0° |
| C5 | N6 | H13 | 109.5° | 120.0° |
| C5 | N7 | C8 | 121.6° | 121.0° |
| N15 | C8 | N7 | 121.2° | 122.2° |
| N15 | C8 | O9 | 119.7° | 118.9° |
| N7 | C8 | O9 | 119.1° | 118.9° |
| C8 | O9 | C10 | 118.1° | 117.0° |
| C12 | C11 | C10 | 102.5° | 102.7° |
| C11 | C12 | C13 | 104.1° | 104.3° |
| C12 | C11 | H4 | 111.2° | 110.8° |
| C12 | C11 | H5 | 111.2° | 110.8° |
| C11 | C12 | H6 | 110.8° | 110.5° |
| C11 | C12 | H7 | 110.8° | 110.5° |
| C11 | C10 | O9 | 110.6° | 110.6° |
| C11 | C10 | C14 | 103.8° | 104.2° |
| C11 | C10 | H3 | 109.9° | 110.5° |
| C10 | C11 | H4 | 111.2° | 110.8° |
| C10 | C11 | H5 | 111.2° | 110.7° |
| C12 | C13 | C14 | 106.7° | 106.6° |
| C13 | C12 | H6 | 110.8° | 110.5° |
| C13 | C12 | H7 | 110.8° | 110.5° |
| C12 | C13 | H8 | 110.2° | 110.1° |
| C12 | C13 | H9 | 110.2° | 110.0° |
| O9 | C10 | C14 | 110.8° | 110.5° |
| O9 | C10 | H3 | 111.5° | 110.4° |
| C10 | C14 | C13 | 106.4° | 106.6° |
| C14 | C10 | H3 | 110.0° | 110.5° |
| C10 | C14 | H10 | 110.2° | 110.1° |
| C10 | C14 | H11 | 110.3° | 110.1° |
| C14 | C13 | H8 | 110.2° | 110.0° |
| C14 | C13 | H9 | 110.2° | 110.0° |
| C13 | C14 | H10 | 110.2° | 110.0° |
| C13 | C14 | H11 | 110.2° | 110.0° |
| H1 | N1 | H2 | 120.0° | 120.0° |
| H4 | C11 | H5 | 109.5° | 110.8° |
| H6 | C12 | H7 | 109.5° | 110.5° |
| H8 | C13 | H9 | 109.5° | 110.1° |
| H10 | C14 | H11 | 109.5° | 110.0° |
| H12 | N6 | H13 | 109.5° | 120.0° |
| H15 | C20 | H16 | 109.5° | 110.7° |
| H17 | C21 | H18 | 109.5° | 110.5° |
| H19 | C22 | H20 | 109.5° | 110.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | O3 | C4 | 178.6° | 179.9° |
| N1 | C2 | C4 | C16 | 10.2° | 90.0° |
| N1 | C2 | C4 | C5 | 169.4° | 90.3° |
| C2 | N1 | H1 | H2 | 180.0° | 179.7° |
| C20 | C21 | C22 | H17 | 119.4° | 118.7° |
| C20 | C21 | C22 | H18 | 119.4° | 118.7° |
| C21 | C20 | C18 | H15 | 119.4° | 118.3° |
| C21 | C20 | C18 | H16 | 119.4° | 118.5° |
| C20 | C21 | C22 | C23 | 22.8° | 23.7° |
| C21 | C20 | C18 | O17 | 145.0° | 156.6° |
| C21 | C20 | C18 | C23 | 25.3° | 37.9° |
| C21 | C20 | C18 | H14 | 92.3° | 80.9° |
| C21 | C20 | H15 | H16 | 121.8° | 123.4° |
| C20 | C21 | H17 | H18 | 121.9° | 122.6° |
| C20 | C21 | C22 | H19 | 142.0° | 95.7° |
| C20 | C21 | C22 | H20 | 96.5° | 142.8° |
| C21 | C22 | C23 | O25 | 79.3° | 119.3° |
| C22 | C21 | C20 | C18 | 1.3° | 38.0° |
| C21 | C22 | C23 | H19 | 119.2° | 119.4° |
| C21 | C22 | C23 | H20 | 119.2° | 119.2° |
| C21 | C22 | C23 | C18 | 38.7° | 0.2° |
| C22 | C21 | C20 | H15 | 120.8° | 80.4° |
| C22 | C21 | C20 | H16 | 118.0° | 156.4° |
| C22 | C21 | H17 | H18 | 121.9° | 122.6° |
| C21 | C22 | H19 | H20 | 122.3° | 121.5° |
| C21 | C22 | C23 | H21 | 157.0° | 119.3° |
| O25 | C23 | C18 | C20 | 77.6° | 95.7° |
| O25 | C23 | C22 | C18 | 118.0° | 119.1° |
| O25 | C23 | C22 | H21 | 123.7° | 121.4° |
| O25 | C23 | C18 | O17 | 42.3° | 23.1° |
| O25 | C23 | C18 | H21 | 124.4° | 121.5° |
| O25 | C23 | C18 | H14 | 165.0° | 145.5° |
| O25 | C23 | C22 | H19 | 39.9° | 0.1° |
| O25 | C23 | C22 | H20 | 161.5° | 121.5° |
| C20 | C18 | C23 | C22 | 39.7° | 23.4° |
| C20 | C18 | O17 | C23 | 116.1° | 114.9° |
| C20 | C18 | O17 | H14 | 121.9° | 122.6° |
| C20 | C18 | O17 | C16 | 86.5° | 93.3° |
| C20 | C18 | C23 | H14 | 117.3° | 118.8° |
| C18 | C20 | H15 | H16 | 121.8° | 123.3° |
| C18 | C20 | C21 | H17 | 120.7° | 156.6° |
| C18 | C20 | C21 | H18 | 118.0° | 80.8° |
| C20 | C18 | C23 | H21 | 157.9° | 142.8° |
| O3 | C2 | C4 | C16 | 171.3° | 90.0° |
| O3 | C2 | C4 | C5 | 9.1° | 89.7° |
| O3 | C2 | N1 | H1 | 0.0° | 180.0° |
| O3 | C2 | N1 | H2 | 180.0° | 0.3° |
| C2 | C4 | C16 | O17 | 0.3° | 0.0° |
| C2 | C4 | C16 | C5 | 179.6° | 179.7° |
| C2 | C4 | C16 | N15 | 179.5° | 179.7° |
| C2 | C4 | C5 | N6 | 0.3° | 0.0° |
| C2 | C4 | C5 | N7 | 179.4° | 179.9° |
| C4 | C2 | N1 | H1 | 178.5° | 0.0° |
| C4 | C2 | N1 | H2 | 1.4° | 179.7° |
| C22 | C23 | C18 | O17 | 159.7° | 142.2° |
| C22 | C23 | C18 | H21 | 118.2° | 119.4° |
| C22 | C23 | C18 | H14 | 77.6° | 95.4° |
| C23 | C22 | C21 | H17 | 96.6° | 142.5° |
| C23 | C22 | C21 | H18 | 142.1° | 95.0° |
| C23 | C22 | H19 | H20 | 122.4° | 121.3° |
| C22 | C23 | O25 | H22 | 180.0° | 61.5° |
| O17 | C18 | C23 | H14 | 122.7° | 122.5° |
| C18 | O17 | C16 | C4 | 172.0° | 180.0° |
| C18 | O17 | C16 | N15 | 7.8° | 0.3° |
| O17 | C18 | C20 | H15 | 95.6° | 38.3° |
| O17 | C18 | C20 | H16 | 25.6° | 84.9° |
| O17 | C18 | C23 | H21 | 82.1° | 98.5° |
| C16 | O17 | C18 | C23 | 157.4° | 151.8° |
| O17 | C16 | C4 | N15 | 179.8° | 179.7° |
| O17 | C16 | C4 | C5 | 179.9° | 179.7° |
| O17 | C16 | N15 | C8 | 179.7° | 179.8° |
| C16 | O17 | C18 | H14 | 35.4° | 29.3° |
| C23 | C18 | C20 | H15 | 144.7° | 80.4° |
| C23 | C18 | C20 | H16 | 94.1° | 156.4° |
| C18 | C23 | C22 | H19 | 157.9° | 119.2° |
| C18 | C23 | C22 | H20 | 80.5° | 119.4° |
| C18 | C23 | O25 | H22 | 66.7° | 178.4° |
| C16 | C4 | C5 | N6 | 179.9° | 179.7° |
| C16 | C4 | C5 | N7 | 0.2° | 0.3° |
| C4 | C16 | N15 | C8 | 0.1° | 0.5° |
| C5 | C4 | C16 | N15 | 0.1° | 0.6° |
| C4 | C5 | N6 | N7 | 179.7° | 180.0° |
| C4 | C5 | N7 | C8 | 0.0° | 0.1° |
| C4 | C5 | N6 | H12 | 179.7° | 0.0° |
| C4 | C5 | N6 | H13 | 59.7° | 179.9° |
| C16 | N15 | C8 | N7 | 0.3° | 0.3° |
| C16 | N15 | C8 | O9 | 179.6° | 179.7° |
| N6 | C5 | N7 | C8 | 179.8° | 180.0° |
| C5 | N6 | H12 | H13 | 120.0° | 180.0° |
| C5 | N7 | C8 | N15 | 0.2° | 0.0° |
| C5 | N7 | C8 | O9 | 179.7° | 180.0° |
| N7 | C5 | N6 | H12 | 0.0° | 180.0° |
| N7 | C5 | N6 | H13 | 120.0° | 0.0° |
| N15 | C8 | N7 | O9 | 179.9° | 180.0° |
| N15 | C8 | O9 | C10 | 6.4° | 180.0° |
| N7 | C8 | O9 | C10 | 173.5° | 0.0° |
| C8 | O9 | C10 | C11 | 106.1° | 95.1° |
| C8 | O9 | C10 | C14 | 139.3° | 150.0° |
| C8 | O9 | C10 | H3 | 16.4° | 27.5° |
| C12 | C11 | C10 | H4 | 118.9° | 118.3° |
| C12 | C11 | C10 | H5 | 118.8° | 118.3° |
| C11 | C12 | C13 | H6 | 119.1° | 118.7° |
| C11 | C12 | C13 | H7 | 119.1° | 118.7° |
| C12 | C11 | C10 | O9 | 158.3° | 156.7° |
| C12 | C11 | C10 | C14 | 39.4° | 37.9° |
| C11 | C12 | C13 | C14 | 22.6° | 23.6° |
| C12 | C11 | C10 | H3 | 78.2° | 80.8° |
| C12 | C11 | H4 | H5 | 123.3° | 123.4° |
| C11 | C12 | H6 | H7 | 122.5° | 122.5° |
| C11 | C12 | C13 | H8 | 142.1° | 142.9° |
| C11 | C12 | C13 | H9 | 97.0° | 95.6° |
| C10 | C11 | C12 | C13 | 38.2° | 37.9° |
| C11 | C10 | O9 | C14 | 114.6° | 114.8° |
| C11 | C10 | O9 | H3 | 122.5° | 122.6° |
| C11 | C10 | C14 | H3 | 117.5° | 118.7° |
| C11 | C10 | C14 | C13 | 25.8° | 23.6° |
| C10 | C11 | H4 | H5 | 123.3° | 123.3° |
| C10 | C11 | C12 | H6 | 80.9° | 80.8° |
| C10 | C11 | C12 | H7 | 157.3° | 156.6° |
| C11 | C10 | C14 | H10 | 93.7° | 95.7° |
| C11 | C10 | C14 | H11 | 145.3° | 142.9° |
| C12 | C13 | C14 | C10 | 2.0° | 0.0° |
| C12 | C13 | C14 | H8 | 119.5° | 119.3° |
| C12 | C13 | C14 | H9 | 119.6° | 119.3° |
| C13 | C12 | C11 | H4 | 80.6° | 156.3° |
| C13 | C12 | C11 | H5 | 157.0° | 80.3° |
| C13 | C12 | H6 | H7 | 122.5° | 122.6° |
| C12 | C13 | H8 | H9 | 121.3° | 121.5° |
| C12 | C13 | C14 | H10 | 117.5° | 119.3° |
| C12 | C13 | C14 | H11 | 121.5° | 119.3° |
| O9 | C10 | C14 | H3 | 123.7° | 122.5° |
| O9 | C10 | C14 | C13 | 144.5° | 142.4° |
| O9 | C10 | C11 | H4 | 39.5° | 85.0° |
| O9 | C10 | C11 | H5 | 82.8° | 38.4° |
| O9 | C10 | C14 | H10 | 25.0° | 23.1° |
| O9 | C10 | C14 | H11 | 96.0° | 98.3° |
| C10 | C14 | C13 | H10 | 119.5° | 119.3° |
| C10 | C14 | C13 | H11 | 119.5° | 119.3° |
| C14 | C10 | C11 | H4 | 79.4° | 156.3° |
| C14 | C10 | C11 | H5 | 158.3° | 80.3° |
| C10 | C14 | C13 | H8 | 117.6° | 119.3° |
| C10 | C14 | C13 | H9 | 121.6° | 119.3° |
| C10 | C14 | H10 | H11 | 121.4° | 121.4° |
| C13 | C14 | C10 | H3 | 91.8° | 95.1° |
| C14 | C13 | C12 | H6 | 96.6° | 95.1° |
| C14 | C13 | C12 | H7 | 141.7° | 142.3° |
| C14 | C13 | H8 | H9 | 121.3° | 121.4° |
| C13 | C14 | H10 | H11 | 121.4° | 121.4° |
| H3 | C10 | C11 | H4 | 162.9° | 37.6° |
| H3 | C10 | C11 | H5 | 40.6° | 160.9° |
| H3 | C10 | C14 | H10 | 148.7° | 145.6° |
| H3 | C10 | C14 | H11 | 27.8° | 24.2° |
| H4 | C11 | C12 | H6 | 160.2° | 37.5° |
| H4 | C11 | C12 | H7 | 38.5° | 85.1° |
| H5 | C11 | C12 | H6 | 37.9° | 160.9° |
| H5 | C11 | C12 | H7 | 83.8° | 38.4° |
| H6 | C12 | C13 | H8 | 23.0° | 24.2° |
| H6 | C12 | C13 | H9 | 143.9° | 145.7° |
| H7 | C12 | C13 | H8 | 98.8° | 98.4° |
| H7 | C12 | C13 | H9 | 22.1° | 23.0° |
| H8 | C13 | C14 | H10 | 122.9° | 121.4° |
| H8 | C13 | C14 | H11 | 2.0° | 0.0° |
| H9 | C13 | C14 | H10 | 2.1° | 0.0° |
| H9 | C13 | C14 | H11 | 118.9° | 121.4° |
| H14 | C18 | C20 | H15 | 27.1° | 160.8° |
| H14 | C18 | C20 | H16 | 148.3° | 37.6° |
| H14 | C18 | C23 | H21 | 40.6° | 24.0° |
| H15 | C20 | C21 | H17 | 119.9° | 38.3° |
| H15 | C20 | C21 | H18 | 1.4° | 160.9° |
| H16 | C20 | C21 | H17 | 1.3° | 85.0° |
| H16 | C20 | C21 | H18 | 122.6° | 37.6° |
| H17 | C21 | C22 | H19 | 22.6° | 23.1° |
| H17 | C21 | C22 | H20 | 144.2° | 98.4° |
| H18 | C21 | C22 | H19 | 98.7° | 145.6° |
| H18 | C21 | C22 | H20 | 22.9° | 24.2° |
| H19 | C22 | C23 | H21 | 83.8° | 121.3° |
| H20 | C22 | C23 | H21 | 37.8° | 0.1° |
| H21 | C23 | O25 | H22 | 57.1° | 59.9° |
