630
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | N8 | sing | 1.37Å | 1.37Å | Aromatic |
| C9 | C10 | doub | 1.34Å | 1.38Å | Aromatic |
| N8 | C6 | sing | 1.37Å | 1.37Å | Aromatic |
| C10 | CL1 | sing | 1.74Å | 1.70Å | |
| C10 | C5 | sing | 1.46Å | 1.41Å | Aromatic |
| C6 | C5 | doub | 1.41Å | 1.41Å | Aromatic |
| C6 | N7 | sing | 1.33Å | 1.37Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.42Å | Aromatic |
| N7 | C2 | doub | 1.32Å | 1.37Å | Aromatic |
| C4 | N3 | doub | 1.33Å | 1.37Å | Aromatic |
| C4 | O12 | sing | 1.35Å | 1.40Å | |
| C2 | N3 | sing | 1.33Å | 1.36Å | Aromatic |
| C2 | N1 | sing | 1.39Å | 1.42Å | |
| O12 | C13 | sing | 1.43Å | 1.45Å | |
| N1 | C25 | sing | 1.41Å | 1.37Å | |
| C25 | C26 | doub | 1.36Å | 1.37Å | Aromatic |
| C25 | C29 | sing | 1.40Å | 1.41Å | Aromatic |
| C26 | N27 | sing | 1.36Å | 1.37Å | Aromatic |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C29 | N28 | doub | 1.31Å | 1.33Å | Aromatic |
| C14 | C15 | sing | 1.55Å | 1.53Å | |
| C14 | C18 | sing | 1.55Å | 1.53Å | |
| O23 | C24 | sing | 1.43Å | 1.42Å | |
| O23 | C15 | sing | 1.43Å | 1.44Å | |
| N27 | N28 | sing | 1.40Å | 1.34Å | Aromatic |
| N27 | C30 | sing | 1.47Å | 1.44Å | |
| C15 | C16 | sing | 1.54Å | 1.54Å | |
| C18 | N17 | sing | 1.48Å | 1.46Å | |
| C16 | N17 | sing | 1.48Å | 1.48Å | |
| N17 | C19 | sing | 1.35Å | 1.40Å | |
| C19 | O22 | doub | 1.21Å | 1.24Å | |
| C19 | C20 | sing | 1.51Å | 1.53Å | |
| C20 | C21 | sing | 1.53Å | 1.52Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C24 | H10 | sing | 1.09Å | 1.10Å | |
| C24 | H11 | sing | 1.09Å | 1.10Å | |
| C24 | H12 | sing | 1.09Å | 1.10Å | |
| C26 | H13 | sing | 1.08Å | 1.08Å | |
| N8 | H14 | sing | 0.97Å | 1.00Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C29 | H21 | sing | 1.08Å | 1.08Å | |
| C30 | H22 | sing | 1.09Å | 1.10Å | |
| C30 | H23 | sing | 1.09Å | 1.10Å | |
| C30 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N8 | C9 | C10 | 108.2° | 109.7° |
| C9 | N8 | C6 | 109.6° | 110.0° |
| C9 | N8 | H14 | 125.2° | 124.9° |
| N8 | C9 | H15 | 125.9° | 125.2° |
| C9 | C10 | CL1 | 126.7° | 126.6° |
| C9 | C10 | C5 | 107.8° | 106.9° |
| C10 | C9 | H15 | 125.9° | 125.1° |
| N8 | C6 | C5 | 107.6° | 107.2° |
| N8 | C6 | N7 | 125.2° | 134.2° |
| C6 | N8 | H14 | 125.2° | 125.0° |
| CL1 | C10 | C5 | 125.5° | 126.6° |
| C10 | C5 | C6 | 106.8° | 106.2° |
| C10 | C5 | C4 | 138.1° | 135.0° |
| C5 | C6 | N7 | 127.2° | 118.6° |
| C6 | C5 | C4 | 115.1° | 118.8° |
| C6 | N7 | C2 | 113.9° | 120.6° |
| C5 | C4 | N3 | 118.6° | 118.5° |
| C5 | C4 | O12 | 122.0° | 120.7° |
| N7 | C2 | N3 | 123.1° | 122.5° |
| N7 | C2 | N1 | 118.0° | 118.8° |
| N3 | C4 | O12 | 119.4° | 120.8° |
| C4 | N3 | C2 | 122.1° | 121.0° |
| C4 | O12 | C13 | 111.0° | 117.0° |
| N3 | C2 | N1 | 118.9° | 118.7° |
| C2 | N1 | C25 | 130.3° | 120.0° |
| C2 | N1 | H1 | 114.9° | 120.0° |
| O12 | C13 | C14 | 113.2° | 109.5° |
| O12 | C13 | H2 | 108.5° | 109.4° |
| O12 | C13 | H3 | 108.6° | 109.5° |
| N1 | C25 | C26 | 124.8° | 126.1° |
| N1 | C25 | C29 | 131.4° | 126.1° |
| C25 | N1 | H1 | 114.8° | 120.0° |
| C26 | C25 | C29 | 103.8° | 107.9° |
| C25 | C26 | N27 | 106.1° | 107.6° |
| C25 | C26 | H13 | 127.0° | 126.3° |
| C25 | C29 | N28 | 113.1° | 108.4° |
| C25 | C29 | H21 | 123.5° | 125.8° |
| C26 | N27 | N28 | 113.9° | 107.9° |
| C26 | N27 | C30 | 127.0° | 126.1° |
| N27 | C26 | H13 | 127.0° | 126.2° |
| C13 | C14 | C15 | 116.5° | 110.7° |
| C13 | C14 | C18 | 111.0° | 110.8° |
| C14 | C13 | H2 | 108.6° | 109.5° |
| C14 | C13 | H3 | 108.5° | 109.5° |
| C13 | C14 | H16 | 108.5° | 110.6° |
| C29 | N28 | N27 | 103.1° | 108.3° |
| N28 | C29 | H21 | 123.5° | 125.8° |
| C15 | C14 | C18 | 103.6° | 102.8° |
| C14 | C15 | O23 | 106.3° | 110.4° |
| C14 | C15 | C16 | 102.5° | 105.0° |
| C14 | C15 | H4 | 111.6° | 110.4° |
| C15 | C14 | H16 | 108.4° | 110.8° |
| C14 | C18 | N17 | 104.9° | 103.3° |
| C18 | C14 | H16 | 108.5° | 110.9° |
| C14 | C18 | H19 | 110.6° | 110.6° |
| C14 | C18 | H20 | 110.6° | 110.6° |
| C24 | O23 | C15 | 114.8° | 114.0° |
| O23 | C24 | H10 | 109.5° | 109.5° |
| O23 | C24 | H11 | 109.5° | 109.4° |
| O23 | C24 | H12 | 109.5° | 109.5° |
| O23 | C15 | C16 | 111.3° | 110.3° |
| O23 | C15 | H4 | 113.1° | 110.3° |
| N28 | N27 | C30 | 119.1° | 126.0° |
| N27 | C30 | H22 | 109.5° | 109.5° |
| N27 | C30 | H23 | 109.5° | 109.5° |
| N27 | C30 | H24 | 109.4° | 109.5° |
| C15 | C16 | N17 | 104.4° | 107.1° |
| C16 | C15 | H4 | 111.5° | 110.4° |
| C15 | C16 | H17 | 110.7° | 109.9° |
| C15 | C16 | H18 | 110.7° | 110.0° |
| C18 | N17 | C16 | 110.9° | 105.9° |
| C18 | N17 | C19 | 121.3° | 127.0° |
| N17 | C18 | H19 | 110.6° | 110.7° |
| N17 | C18 | H20 | 110.6° | 110.7° |
| C16 | N17 | C19 | 127.8° | 127.0° |
| N17 | C16 | H17 | 110.7° | 109.9° |
| N17 | C16 | H18 | 110.7° | 109.9° |
| N17 | C19 | O22 | 122.6° | 120.0° |
| N17 | C19 | C20 | 115.9° | 120.0° |
| O22 | C19 | C20 | 121.5° | 120.0° |
| C19 | C20 | C21 | 114.0° | 109.5° |
| C19 | C20 | H5 | 108.3° | 109.5° |
| C19 | C20 | H6 | 108.3° | 109.4° |
| C21 | C20 | H5 | 108.3° | 109.5° |
| C21 | C20 | H6 | 108.3° | 109.4° |
| C20 | C21 | H7 | 109.5° | 109.4° |
| C20 | C21 | H8 | 109.5° | 109.4° |
| C20 | C21 | H9 | 109.5° | 109.5° |
| H2 | C13 | H3 | 109.5° | 109.5° |
| H5 | C20 | H6 | 109.5° | 109.5° |
| H7 | C21 | H8 | 109.5° | 109.5° |
| H7 | C21 | H9 | 109.4° | 109.5° |
| H8 | C21 | H9 | 109.5° | 109.5° |
| H10 | C24 | H11 | 109.5° | 109.4° |
| H10 | C24 | H12 | 109.4° | 109.5° |
| H11 | C24 | H12 | 109.5° | 109.4° |
| H17 | C16 | H18 | 109.5° | 110.1° |
| H19 | C18 | H20 | 109.4° | 110.7° |
| H22 | C30 | H23 | 109.5° | 109.5° |
| H22 | C30 | H24 | 109.5° | 109.5° |
| H23 | C30 | H24 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N8 | C9 | C10 | H15 | 180.0° | 179.9° |
| C9 | N8 | C6 | H14 | 180.0° | 180.0° |
| N8 | C9 | C10 | CL1 | 179.8° | 180.0° |
| N8 | C9 | C10 | C5 | 0.1° | 0.0° |
| C9 | N8 | C6 | C5 | 0.1° | 0.0° |
| C9 | N8 | C6 | N7 | 179.9° | 180.0° |
| C10 | C9 | N8 | C6 | 0.0° | 0.0° |
| C9 | C10 | CL1 | C5 | 179.9° | 180.0° |
| C9 | C10 | C5 | C6 | 0.1° | 0.0° |
| C9 | C10 | C5 | C4 | 179.9° | 180.0° |
| C10 | C9 | N8 | H14 | 180.0° | 180.0° |
| N8 | C6 | C5 | C10 | 0.1° | 0.0° |
| N8 | C6 | C5 | N7 | 180.0° | 179.9° |
| N8 | C6 | C5 | C4 | 179.9° | 180.0° |
| N8 | C6 | N7 | C2 | 179.9° | 180.0° |
| C6 | N8 | C9 | H15 | 180.0° | 180.0° |
| CL1 | C10 | C5 | C6 | 179.8° | 180.0° |
| CL1 | C10 | C5 | C4 | 0.2° | 0.0° |
| CL1 | C10 | C9 | H15 | 0.1° | 0.0° |
| C10 | C5 | C6 | C4 | 180.0° | 180.0° |
| C10 | C5 | C6 | N7 | 179.9° | 180.0° |
| C10 | C5 | C4 | N3 | 179.8° | 180.0° |
| C10 | C5 | C4 | O12 | 0.2° | 0.0° |
| C5 | C10 | C9 | H15 | 180.0° | 180.0° |
| C5 | C6 | N7 | C2 | 0.1° | 0.0° |
| C6 | C5 | C4 | N3 | 0.1° | 0.0° |
| C6 | C5 | C4 | O12 | 179.8° | 180.0° |
| C5 | C6 | N8 | H14 | 179.9° | 180.0° |
| N7 | C6 | C5 | C4 | 0.1° | 0.0° |
| C6 | N7 | C2 | N3 | 0.2° | 0.0° |
| C6 | N7 | C2 | N1 | 179.6° | 179.9° |
| N7 | C6 | N8 | H14 | 0.1° | 0.1° |
| C5 | C4 | N3 | O12 | 180.0° | 180.0° |
| C5 | C4 | N3 | C2 | 0.0° | 0.0° |
| C5 | C4 | O12 | C13 | 156.2° | 180.0° |
| N7 | C2 | N3 | C4 | 0.1° | 0.0° |
| N7 | C2 | N3 | N1 | 179.8° | 179.9° |
| N7 | C2 | N1 | C25 | 179.4° | 179.9° |
| N7 | C2 | N1 | H1 | 0.6° | 0.3° |
| C4 | N3 | C2 | N1 | 179.7° | 180.0° |
| N3 | C4 | O12 | C13 | 23.8° | 0.0° |
| O12 | C4 | N3 | C2 | 179.9° | 180.0° |
| C4 | O12 | C13 | C14 | 179.3° | 180.0° |
| C4 | O12 | C13 | H2 | 58.7° | 60.0° |
| C4 | O12 | C13 | H3 | 60.2° | 60.0° |
| N3 | C2 | N1 | C25 | 0.5° | 0.0° |
| N3 | C2 | N1 | H1 | 179.6° | 179.7° |
| C2 | N1 | C25 | H1 | 180.0° | 179.8° |
| C2 | N1 | C25 | C26 | 179.8° | 179.7° |
| C2 | N1 | C25 | C29 | 0.3° | 0.3° |
| O12 | C13 | C14 | H2 | 120.5° | 119.9° |
| O12 | C13 | C14 | H3 | 120.6° | 120.0° |
| O12 | C13 | C14 | C15 | 54.8° | 175.0° |
| O12 | C13 | C14 | C18 | 173.1° | 71.6° |
| O12 | C13 | H2 | H3 | 118.3° | 120.0° |
| O12 | C13 | C14 | H16 | 67.8° | 51.8° |
| N1 | C25 | C26 | C29 | 179.7° | 180.0° |
| N1 | C25 | C26 | N27 | 179.6° | 180.0° |
| N1 | C25 | C29 | N28 | 179.6° | 179.7° |
| N1 | C25 | C26 | H13 | 0.4° | 0.3° |
| N1 | C25 | C29 | H21 | 0.4° | 0.1° |
| C25 | C26 | N27 | H13 | 180.0° | 179.7° |
| C26 | C25 | C29 | N28 | 0.1° | 0.3° |
| C25 | C26 | N27 | N28 | 0.1° | 0.3° |
| C25 | C26 | N27 | C30 | 179.9° | 179.7° |
| C26 | C25 | N1 | H1 | 0.2° | 0.0° |
| C26 | C25 | C29 | H21 | 179.9° | 179.9° |
| C29 | C25 | C26 | N27 | 0.1° | 0.0° |
| C25 | C29 | N28 | H21 | 180.0° | 179.6° |
| C25 | C29 | N28 | N27 | 0.0° | 0.4° |
| C29 | C25 | N1 | H1 | 179.7° | 180.0° |
| C29 | C25 | C26 | H13 | 179.9° | 179.7° |
| C26 | N27 | N28 | C29 | 0.1° | 0.4° |
| C26 | N27 | N28 | C30 | 180.0° | 180.0° |
| C26 | N27 | C30 | H22 | 180.0° | 90.0° |
| C26 | N27 | C30 | H23 | 60.0° | 150.0° |
| C26 | N27 | C30 | H24 | 60.0° | 30.0° |
| C13 | C14 | C15 | C18 | 122.3° | 118.4° |
| C13 | C14 | C15 | H16 | 122.6° | 123.1° |
| C13 | C14 | C18 | H16 | 119.1° | 123.3° |
| C13 | C14 | C15 | O23 | 157.9° | 100.9° |
| C13 | C14 | C15 | C16 | 85.1° | 140.3° |
| C13 | C14 | C18 | N17 | 96.5° | 155.7° |
| C14 | C13 | H2 | H3 | 118.3° | 120.0° |
| C13 | C14 | C15 | H4 | 34.3° | 21.3° |
| C13 | C14 | C18 | H19 | 144.2° | 85.8° |
| C13 | C14 | C18 | H20 | 22.8° | 37.2° |
| C29 | N28 | N27 | C30 | 179.9° | 179.6° |
| C15 | C14 | C18 | H16 | 115.1° | 118.4° |
| C14 | C15 | O23 | C24 | 170.3° | 152.9° |
| C14 | C15 | O23 | C16 | 110.8° | 115.6° |
| C14 | C15 | O23 | H4 | 122.7° | 122.2° |
| C14 | C15 | C16 | H4 | 119.5° | 119.0° |
| C15 | C14 | C18 | N17 | 29.3° | 37.4° |
| C14 | C15 | C16 | N17 | 31.1° | 1.2° |
| C15 | C14 | C13 | H2 | 175.4° | 65.0° |
| C15 | C14 | C13 | H3 | 65.7° | 55.0° |
| C14 | C15 | C16 | H17 | 88.1° | 118.1° |
| C14 | C15 | C16 | H18 | 150.3° | 120.7° |
| C15 | C14 | C18 | H19 | 89.9° | 155.9° |
| C15 | C14 | C18 | H20 | 148.6° | 81.1° |
| C18 | C14 | C15 | O23 | 79.8° | 140.8° |
| C18 | C14 | C15 | C16 | 37.1° | 21.9° |
| C14 | C18 | N17 | H19 | 119.3° | 118.4° |
| C14 | C18 | N17 | H20 | 119.3° | 118.4° |
| C14 | C18 | N17 | C16 | 9.9° | 39.3° |
| C14 | C18 | N17 | C19 | 170.3° | 140.7° |
| C18 | C14 | C13 | H2 | 66.3° | 48.4° |
| C18 | C14 | C13 | H3 | 52.6° | 168.4° |
| C18 | C14 | C15 | H4 | 156.6° | 97.1° |
| C14 | C18 | H19 | H20 | 122.1° | 123.0° |
| C24 | O23 | C15 | C16 | 78.9° | 91.5° |
| C24 | O23 | C15 | H4 | 47.6° | 30.7° |
| O23 | C24 | H10 | H11 | 120.0° | 119.9° |
| O23 | C24 | H10 | H12 | 120.0° | 120.1° |
| O23 | C24 | H11 | H12 | 120.0° | 120.0° |
| O23 | C15 | C16 | H4 | 127.3° | 122.1° |
| O23 | C15 | C16 | N17 | 82.1° | 117.7° |
| C15 | O23 | C24 | H10 | 180.0° | 60.0° |
| C15 | O23 | C24 | H11 | 60.0° | 60.0° |
| C15 | O23 | C24 | H12 | 60.0° | 179.9° |
| O23 | C15 | C14 | H16 | 35.3° | 22.2° |
| O23 | C15 | C16 | H17 | 158.7° | 123.0° |
| O23 | C15 | C16 | H18 | 37.0° | 1.7° |
| N28 | N27 | C26 | H13 | 179.9° | 180.0° |
| N27 | N28 | C29 | H21 | 180.0° | 179.9° |
| N28 | N27 | C30 | H22 | 0.0° | 90.0° |
| N28 | N27 | C30 | H23 | 120.0° | 30.0° |
| N28 | N27 | C30 | H24 | 120.0° | 149.9° |
| C30 | N27 | C26 | H13 | 0.1° | 0.0° |
| N27 | C30 | H22 | H23 | 120.0° | 120.0° |
| N27 | C30 | H22 | H24 | 120.0° | 120.0° |
| N27 | C30 | H23 | H24 | 120.0° | 120.0° |
| C15 | C16 | N17 | C18 | 13.5° | 25.4° |
| C15 | C16 | N17 | H17 | 119.2° | 119.3° |
| C15 | C16 | N17 | H18 | 119.2° | 119.4° |
| C15 | C16 | N17 | C19 | 166.3° | 154.6° |
| C16 | C15 | C14 | H16 | 152.2° | 96.6° |
| C15 | C16 | H17 | H18 | 122.4° | 121.2° |
| C18 | N17 | C16 | C19 | 179.8° | 180.0° |
| C18 | N17 | C19 | O22 | 0.9° | 0.0° |
| C18 | N17 | C19 | C20 | 179.5° | 180.0° |
| N17 | C18 | C14 | H16 | 144.4° | 81.0° |
| C18 | N17 | C16 | H17 | 105.6° | 93.9° |
| C18 | N17 | C16 | H18 | 132.7° | 144.8° |
| N17 | C18 | H19 | H20 | 122.1° | 123.1° |
| C16 | N17 | C19 | O22 | 178.9° | 180.0° |
| C16 | N17 | C19 | C20 | 0.7° | 0.0° |
| N17 | C16 | C15 | H4 | 150.6° | 120.2° |
| N17 | C16 | H17 | H18 | 122.4° | 121.2° |
| C16 | N17 | C18 | H19 | 109.4° | 157.7° |
| C16 | N17 | C18 | H20 | 129.2° | 79.2° |
| N17 | C19 | O22 | C20 | 179.6° | 179.9° |
| N17 | C19 | C20 | C21 | 160.1° | 180.0° |
| N17 | C19 | C20 | H5 | 39.4° | 60.0° |
| N17 | C19 | C20 | H6 | 79.2° | 60.1° |
| C19 | N17 | C16 | H17 | 74.6° | 86.1° |
| C19 | N17 | C16 | H18 | 47.1° | 35.2° |
| C19 | N17 | C18 | H19 | 70.4° | 22.3° |
| C19 | N17 | C18 | H20 | 51.0° | 100.8° |
| O22 | C19 | C20 | C21 | 20.3° | 0.1° |
| O22 | C19 | C20 | H5 | 141.0° | 120.0° |
| O22 | C19 | C20 | H6 | 100.4° | 120.0° |
| C19 | C20 | C21 | H5 | 120.7° | 120.1° |
| C19 | C20 | C21 | H6 | 120.7° | 119.9° |
| C19 | C20 | H5 | H6 | 117.9° | 120.0° |
| C19 | C20 | C21 | H7 | 180.0° | 180.0° |
| C19 | C20 | C21 | H8 | 60.0° | 60.0° |
| C19 | C20 | C21 | H9 | 60.0° | 59.9° |
| C21 | C20 | H5 | H6 | 117.9° | 120.0° |
| C20 | C21 | H7 | H8 | 120.0° | 119.9° |
| C20 | C21 | H7 | H9 | 120.0° | 120.1° |
| C20 | C21 | H8 | H9 | 120.0° | 120.0° |
| H2 | C13 | C14 | H16 | 52.8° | 171.8° |
| H3 | C13 | C14 | H16 | 171.7° | 68.2° |
| H4 | C15 | C14 | H16 | 88.3° | 144.4° |
| H4 | C15 | C16 | H17 | 31.4° | 0.9° |
| H4 | C15 | C16 | H18 | 90.3° | 120.4° |
| H5 | C20 | C21 | H7 | 59.3° | 59.9° |
| H5 | C20 | C21 | H8 | 179.3° | 60.0° |
| H5 | C20 | C21 | H9 | 60.7° | 180.0° |
| H6 | C20 | C21 | H7 | 59.3° | 60.1° |
| H6 | C20 | C21 | H8 | 60.7° | 179.9° |
| H6 | C20 | C21 | H9 | 179.3° | 60.0° |
| H7 | C21 | H8 | H9 | 119.9° | 120.1° |
| H10 | C24 | H11 | H12 | 120.0° | 120.1° |
| H14 | N8 | C9 | H15 | 0.0° | 0.0° |
| H16 | C14 | C18 | H19 | 25.1° | 37.4° |
| H16 | C14 | C18 | H20 | 96.3° | 160.5° |
| H22 | C30 | H23 | H24 | 120.0° | 120.0° |
