IXK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N7 | C1 | sing | 1.38Å | 1.44Å | |
| C1 | N2 | doub | 1.33Å | 1.34Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.44Å | Aromatic |
| N2 | C3 | sing | 1.32Å | 1.40Å | Aromatic |
| N10 | C6 | sing | 1.35Å | 1.31Å | Aromatic |
| N10 | C9 | doub | 1.30Å | 1.36Å | Aromatic |
| C6 | C5 | doub | 1.40Å | 1.44Å | Aromatic |
| C3 | N4 | doub | 1.32Å | 1.37Å | Aromatic |
| C9 | N8 | sing | 1.37Å | 1.33Å | Aromatic |
| C5 | N4 | sing | 1.33Å | 1.36Å | Aromatic |
| C5 | N8 | sing | 1.37Å | 1.31Å | Aromatic |
| N8 | C11 | sing | 1.40Å | 1.43Å | |
| O12 | C11 | sing | 1.34Å | 1.31Å | Aromatic |
| O12 | C13 | sing | 1.35Å | 1.28Å | Aromatic |
| C11 | C15 | doub | 1.35Å | 1.38Å | Aromatic |
| C16 | C13 | sing | 1.51Å | 1.58Å | |
| C16 | O17 | sing | 1.43Å | 1.50Å | |
| C13 | C14 | doub | 1.35Å | 1.42Å | Aromatic |
| N36 | C37 | doub | 1.32Å | 1.35Å | Aromatic |
| N36 | C35 | sing | 1.33Å | 1.35Å | Aromatic |
| C15 | C14 | sing | 1.42Å | 1.46Å | Aromatic |
| C37 | N38 | sing | 1.32Å | 1.38Å | Aromatic |
| C14 | O18 | sing | 1.36Å | 1.44Å | |
| N39 | C35 | sing | 1.38Å | 1.44Å | |
| C35 | C33 | doub | 1.40Å | 1.46Å | Aromatic |
| O18 | P19 | sing | 1.61Å | 1.69Å | |
| N38 | C34 | doub | 1.33Å | 1.34Å | Aromatic |
| C33 | C34 | sing | 1.41Å | 1.42Å | Aromatic |
| C33 | N32 | sing | 1.35Å | 1.36Å | Aromatic |
| O20 | P19 | doub | 1.48Å | 1.44Å | |
| C34 | N30 | sing | 1.37Å | 1.36Å | Aromatic |
| O21 | P19 | sing | 1.61Å | 1.43Å | |
| P19 | O22 | sing | 1.61Å | 1.65Å | |
| N32 | C31 | doub | 1.30Å | 1.35Å | Aromatic |
| N30 | C31 | sing | 1.37Å | 1.35Å | Aromatic |
| N30 | C26 | sing | 1.40Å | 1.41Å | |
| O25 | C26 | sing | 1.34Å | 1.35Å | Aromatic |
| O25 | C24 | sing | 1.35Å | 1.27Å | Aromatic |
| O22 | C23 | sing | 1.43Å | 1.40Å | |
| C26 | C27 | doub | 1.35Å | 1.38Å | Aromatic |
| C23 | C24 | sing | 1.51Å | 1.55Å | |
| C24 | C28 | doub | 1.35Å | 1.43Å | Aromatic |
| C27 | C28 | sing | 1.42Å | 1.47Å | Aromatic |
| C28 | O29 | sing | 1.36Å | 1.45Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C16 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H5 | sing | 1.09Å | 1.10Å | |
| C23 | H6 | sing | 1.09Å | 1.10Å | |
| C23 | H7 | sing | 1.09Å | 1.10Å | |
| C27 | H8 | sing | 1.08Å | 1.08Å | |
| C31 | H9 | sing | 1.08Å | 1.08Å | |
| C37 | H10 | sing | 1.08Å | 1.08Å | |
| N7 | H11 | sing | 0.97Å | 1.00Å | |
| N7 | H12 | sing | 0.97Å | 1.00Å | |
| N39 | H13 | sing | 0.97Å | 1.00Å | |
| N39 | H14 | sing | 0.97Å | 1.00Å | |
| O17 | H15 | sing | 0.97Å | 0.95Å | |
| O21 | H16 | sing | 0.97Å | 0.95Å | |
| O29 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N7 | C1 | N2 | 122.8° | 120.7° |
| N7 | C1 | C6 | 118.3° | 120.8° |
| C1 | N7 | H11 | 109.5° | 120.0° |
| C1 | N7 | H12 | 109.5° | 120.0° |
| N2 | C1 | C6 | 119.0° | 118.5° |
| C1 | N2 | C3 | 121.2° | 121.2° |
| C1 | C6 | N10 | 134.7° | 134.7° |
| C1 | C6 | C5 | 117.6° | 118.2° |
| N2 | C3 | N4 | 122.1° | 122.5° |
| N2 | C3 | H2 | 118.9° | 118.8° |
| C6 | N10 | C9 | 108.6° | 109.5° |
| N10 | C6 | C5 | 107.7° | 107.1° |
| N10 | C9 | N8 | 107.7° | 109.9° |
| N10 | C9 | H3 | 126.2° | 125.0° |
| C6 | C5 | N4 | 121.7° | 119.1° |
| C6 | C5 | N8 | 104.7° | 106.1° |
| C3 | N4 | C5 | 118.5° | 120.6° |
| N4 | C3 | H2 | 118.9° | 118.8° |
| C9 | N8 | C5 | 111.3° | 107.3° |
| C9 | N8 | C11 | 122.8° | 126.3° |
| N8 | C9 | H3 | 126.2° | 125.0° |
| N4 | C5 | N8 | 133.6° | 134.9° |
| C5 | N8 | C11 | 125.9° | 126.3° |
| N8 | C11 | O12 | 120.3° | 125.8° |
| N8 | C11 | C15 | 128.6° | 125.8° |
| C11 | O12 | C13 | 111.4° | 109.5° |
| O12 | C11 | C15 | 111.1° | 108.4° |
| O12 | C13 | C16 | 118.8° | 125.7° |
| O12 | C13 | C14 | 109.6° | 108.5° |
| C11 | C15 | C14 | 103.6° | 106.8° |
| C11 | C15 | H1 | 128.2° | 126.6° |
| C13 | C16 | O17 | 106.0° | 109.5° |
| C16 | C13 | C14 | 131.6° | 125.8° |
| C13 | C16 | H4 | 110.4° | 109.5° |
| C13 | C16 | H5 | 110.3° | 109.4° |
| O17 | C16 | H4 | 110.3° | 109.5° |
| O17 | C16 | H5 | 110.4° | 109.5° |
| C16 | O17 | H15 | 109.5° | 114.0° |
| C13 | C14 | C15 | 104.3° | 106.9° |
| C13 | C14 | O18 | 131.3° | 126.6° |
| C37 | N36 | C35 | 120.9° | 121.2° |
| N36 | C37 | N38 | 121.8° | 122.5° |
| N36 | C37 | H10 | 119.1° | 118.8° |
| N36 | C35 | N39 | 119.6° | 120.7° |
| N36 | C35 | C33 | 119.3° | 118.4° |
| C15 | C14 | O18 | 124.3° | 126.5° |
| C14 | C15 | H1 | 128.2° | 126.6° |
| C37 | N38 | C34 | 120.5° | 120.6° |
| N38 | C37 | H10 | 119.1° | 118.7° |
| C14 | O18 | P19 | 127.0° | 114.0° |
| N39 | C35 | C33 | 121.1° | 120.8° |
| C35 | N39 | H13 | 109.5° | 119.9° |
| C35 | N39 | H14 | 109.5° | 120.0° |
| C35 | C33 | C34 | 117.3° | 118.2° |
| C35 | C33 | N32 | 135.9° | 134.6° |
| O18 | P19 | O20 | 112.9° | 109.5° |
| O18 | P19 | O21 | 110.2° | 109.5° |
| O18 | P19 | O22 | 112.2° | 109.5° |
| N38 | C34 | C33 | 120.1° | 119.1° |
| N38 | C34 | N30 | 133.1° | 134.9° |
| C34 | C33 | N32 | 106.7° | 107.2° |
| C33 | C34 | N30 | 106.8° | 106.0° |
| C33 | N32 | C31 | 108.5° | 109.5° |
| O20 | P19 | O21 | 103.8° | 109.5° |
| O20 | P19 | O22 | 107.6° | 109.4° |
| C34 | N30 | C31 | 108.5° | 107.4° |
| C34 | N30 | C26 | 123.7° | 126.3° |
| O21 | P19 | O22 | 109.8° | 109.5° |
| P19 | O21 | H16 | 109.5° | 114.0° |
| P19 | O22 | C23 | 124.8° | 123.0° |
| N32 | C31 | N30 | 109.4° | 109.9° |
| N32 | C31 | H9 | 125.3° | 125.1° |
| C31 | N30 | C26 | 127.7° | 126.3° |
| N30 | C31 | H9 | 125.3° | 125.0° |
| N30 | C26 | O25 | 122.3° | 125.8° |
| N30 | C26 | C27 | 129.1° | 125.8° |
| C26 | O25 | C24 | 112.5° | 109.5° |
| O25 | C26 | C27 | 108.6° | 108.4° |
| O25 | C24 | C23 | 122.7° | 125.8° |
| O25 | C24 | C28 | 109.9° | 108.5° |
| O22 | C23 | C24 | 99.2° | 109.5° |
| O22 | C23 | H6 | 112.0° | 109.5° |
| O22 | C23 | H7 | 112.0° | 109.5° |
| C26 | C27 | C28 | 105.7° | 106.8° |
| C26 | C27 | H8 | 127.1° | 126.6° |
| C23 | C24 | C28 | 127.2° | 125.8° |
| C24 | C23 | H6 | 111.9° | 109.4° |
| C24 | C23 | H7 | 112.0° | 109.5° |
| C24 | C28 | C27 | 103.4° | 106.9° |
| C24 | C28 | O29 | 128.2° | 126.6° |
| C27 | C28 | O29 | 128.4° | 126.6° |
| C28 | C27 | H8 | 127.1° | 126.6° |
| C28 | O29 | H17 | 109.5° | 114.0° |
| H4 | C16 | H5 | 109.4° | 109.5° |
| H6 | C23 | H7 | 109.5° | 109.5° |
| H11 | N7 | H12 | 109.4° | 120.0° |
| H13 | N39 | H14 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N7 | C1 | N2 | C6 | 179.9° | 179.8° |
| N7 | C1 | N2 | C3 | 179.7° | 179.8° |
| N7 | C1 | C6 | N10 | 0.2° | 0.2° |
| N7 | C1 | C6 | C5 | 179.8° | 179.8° |
| C1 | N7 | H11 | H12 | 120.0° | 179.9° |
| N2 | C1 | C6 | N10 | 179.9° | 180.0° |
| N2 | C1 | C6 | C5 | 0.3° | 0.0° |
| C1 | N2 | C3 | N4 | 0.3° | 0.0° |
| C1 | N2 | C3 | H2 | 179.8° | 179.9° |
| N2 | C1 | N7 | H11 | 0.0° | 0.1° |
| N2 | C1 | N7 | H12 | 120.0° | 180.0° |
| C6 | C1 | N2 | C3 | 0.2° | 0.0° |
| C1 | C6 | N10 | C5 | 179.6° | 180.0° |
| C1 | C6 | N10 | C9 | 179.8° | 180.0° |
| C1 | C6 | C5 | N4 | 0.8° | 0.0° |
| C1 | C6 | C5 | N8 | 179.9° | 180.0° |
| C6 | C1 | N7 | H11 | 179.9° | 179.7° |
| C6 | C1 | N7 | H12 | 59.9° | 0.2° |
| N2 | C3 | N4 | H2 | 180.0° | 179.9° |
| N2 | C3 | N4 | C5 | 0.2° | 0.1° |
| C6 | N10 | C9 | N8 | 0.2° | 0.0° |
| N10 | C6 | C5 | N4 | 179.5° | 180.0° |
| N10 | C6 | C5 | N8 | 0.2° | 0.0° |
| C6 | N10 | C9 | H3 | 179.8° | 180.0° |
| C9 | N10 | C6 | C5 | 0.2° | 0.0° |
| N10 | C9 | N8 | H3 | 180.0° | 180.0° |
| N10 | C9 | N8 | C5 | 0.1° | 0.0° |
| N10 | C9 | N8 | C11 | 179.8° | 180.0° |
| C6 | C5 | N4 | C3 | 0.8° | 0.0° |
| C6 | C5 | N8 | C9 | 0.1° | 0.0° |
| C6 | C5 | N4 | N8 | 179.1° | 180.0° |
| C6 | C5 | N8 | C11 | 179.6° | 180.0° |
| C3 | N4 | C5 | N8 | 179.8° | 180.0° |
| C9 | N8 | C5 | N4 | 179.3° | 180.0° |
| C9 | N8 | C5 | C11 | 179.7° | 180.0° |
| C9 | N8 | C11 | O12 | 46.4° | 130.5° |
| C9 | N8 | C11 | C15 | 131.6° | 50.0° |
| N4 | C5 | N8 | C11 | 0.4° | 0.0° |
| C5 | N4 | C3 | H2 | 179.7° | 180.0° |
| C5 | N8 | C11 | O12 | 133.3° | 49.5° |
| C5 | N8 | C11 | C15 | 48.7° | 130.0° |
| C5 | N8 | C9 | H3 | 180.0° | 180.0° |
| N8 | C11 | O12 | C15 | 178.4° | 179.6° |
| N8 | C11 | O12 | C13 | 178.7° | 179.9° |
| N8 | C11 | C15 | C14 | 177.7° | 180.0° |
| N8 | C11 | C15 | H1 | 2.3° | 0.4° |
| C11 | N8 | C9 | H3 | 0.3° | 0.0° |
| C11 | O12 | C13 | C16 | 179.5° | 179.8° |
| C11 | O12 | C13 | C14 | 1.1° | 0.0° |
| O12 | C11 | C15 | C14 | 0.5° | 0.4° |
| O12 | C11 | C15 | H1 | 179.5° | 180.0° |
| C13 | O12 | C11 | C15 | 0.4° | 0.3° |
| O12 | C13 | C16 | C14 | 177.9° | 179.7° |
| O12 | C13 | C16 | O17 | 83.7° | 89.7° |
| O12 | C13 | C14 | C15 | 1.4° | 0.2° |
| O12 | C13 | C14 | O18 | 178.1° | 179.8° |
| O12 | C13 | C16 | H4 | 35.7° | 30.3° |
| O12 | C13 | C16 | H5 | 156.8° | 150.3° |
| C11 | C15 | C14 | C13 | 1.1° | 0.4° |
| C11 | C15 | C14 | H1 | 180.0° | 179.6° |
| C11 | C15 | C14 | O18 | 178.1° | 179.6° |
| C13 | C16 | O17 | H4 | 119.5° | 120.0° |
| C13 | C16 | O17 | H5 | 119.5° | 119.9° |
| C16 | C13 | C14 | C15 | 179.4° | 180.0° |
| C16 | C13 | C14 | O18 | 3.8° | 0.0° |
| C13 | C16 | H4 | H5 | 121.6° | 120.0° |
| C13 | C16 | O17 | H15 | 180.0° | 180.0° |
| O17 | C16 | C13 | C14 | 94.2° | 90.0° |
| O17 | C16 | H4 | H5 | 121.6° | 120.0° |
| C13 | C14 | C15 | O18 | 177.0° | 180.0° |
| C13 | C14 | O18 | P19 | 60.4° | 105.0° |
| C13 | C14 | C15 | H1 | 178.9° | 180.0° |
| C14 | C13 | C16 | H4 | 146.3° | 150.0° |
| C14 | C13 | C16 | H5 | 25.3° | 30.0° |
| N36 | C37 | N38 | H10 | 180.0° | 179.9° |
| C37 | N36 | C35 | N39 | 179.5° | 180.0° |
| C37 | N36 | C35 | C33 | 0.3° | 0.0° |
| N36 | C37 | N38 | C34 | 0.5° | 0.0° |
| C35 | N36 | C37 | N38 | 0.8° | 0.1° |
| N36 | C35 | N39 | C33 | 179.8° | 179.9° |
| N36 | C35 | C33 | C34 | 0.5° | 0.0° |
| N36 | C35 | C33 | N32 | 179.9° | 180.0° |
| C35 | N36 | C37 | H10 | 179.3° | 180.0° |
| N36 | C35 | N39 | H13 | 0.0° | 180.0° |
| N36 | C35 | N39 | H14 | 120.0° | 0.1° |
| C15 | C14 | O18 | P19 | 123.4° | 75.0° |
| C37 | N38 | C34 | C33 | 0.3° | 0.0° |
| C37 | N38 | C34 | N30 | 179.5° | 180.0° |
| C14 | O18 | P19 | O20 | 101.5° | 55.0° |
| C14 | O18 | P19 | O21 | 14.0° | 65.0° |
| C14 | O18 | P19 | O22 | 136.7° | 175.0° |
| O18 | C14 | C15 | H1 | 1.9° | 0.0° |
| N39 | C35 | C33 | C34 | 179.7° | 180.0° |
| N39 | C35 | C33 | N32 | 0.2° | 0.0° |
| C35 | N39 | H13 | H14 | 120.0° | 179.9° |
| C35 | C33 | C34 | N38 | 0.8° | 0.0° |
| C35 | C33 | C34 | N32 | 179.7° | 180.0° |
| C35 | C33 | C34 | N30 | 179.1° | 180.0° |
| C35 | C33 | N32 | C31 | 179.4° | 179.8° |
| C33 | C35 | N39 | H13 | 179.8° | 0.1° |
| C33 | C35 | N39 | H14 | 60.2° | 180.0° |
| O18 | P19 | O20 | O21 | 119.3° | 120.0° |
| O18 | P19 | O20 | O22 | 124.4° | 120.0° |
| O18 | P19 | O21 | O22 | 124.1° | 120.0° |
| O18 | P19 | O22 | C23 | 68.2° | 175.0° |
| O18 | P19 | O21 | H16 | 121.2° | 60.0° |
| N38 | C34 | C33 | N30 | 179.8° | 180.0° |
| N38 | C34 | C33 | N32 | 179.5° | 180.0° |
| N38 | C34 | N30 | C31 | 179.3° | 179.9° |
| N38 | C34 | N30 | C26 | 2.3° | 0.1° |
| C34 | N38 | C37 | H10 | 179.6° | 180.0° |
| C34 | C33 | N32 | C31 | 0.1° | 0.2° |
| C33 | C34 | N30 | C31 | 0.8° | 0.2° |
| C33 | C34 | N30 | C26 | 177.9° | 179.8° |
| N32 | C33 | C34 | N30 | 0.6° | 0.0° |
| C33 | N32 | C31 | N30 | 0.4° | 0.3° |
| C33 | N32 | C31 | H9 | 179.6° | 180.0° |
| O20 | P19 | O21 | O22 | 114.8° | 120.0° |
| O20 | P19 | O22 | C23 | 56.6° | 55.0° |
| O20 | P19 | O21 | H16 | 0.0° | 180.0° |
| C34 | N30 | C31 | N32 | 0.8° | 0.3° |
| C34 | N30 | C31 | C26 | 176.9° | 180.0° |
| C34 | N30 | C26 | O25 | 34.5° | 50.2° |
| C34 | N30 | C26 | C27 | 148.0° | 130.0° |
| C34 | N30 | C31 | H9 | 179.2° | 180.0° |
| O21 | P19 | O22 | C23 | 169.0° | 64.9° |
| P19 | O22 | C23 | C24 | 120.9° | 180.0° |
| P19 | O22 | C23 | H6 | 120.9° | 60.1° |
| P19 | O22 | C23 | H7 | 2.5° | 60.0° |
| O22 | P19 | O21 | H16 | 114.8° | 60.0° |
| N32 | C31 | N30 | H9 | 180.0° | 179.7° |
| N32 | C31 | N30 | C26 | 177.7° | 179.7° |
| C31 | N30 | C26 | O25 | 142.0° | 129.8° |
| C31 | N30 | C26 | C27 | 35.6° | 50.0° |
| N30 | C26 | O25 | C27 | 178.0° | 179.8° |
| N30 | C26 | O25 | C24 | 177.2° | 179.8° |
| N30 | C26 | C27 | C28 | 178.3° | 180.0° |
| N30 | C26 | C27 | H8 | 1.7° | 0.3° |
| C26 | N30 | C31 | H9 | 2.3° | 0.0° |
| C26 | O25 | C24 | C23 | 177.0° | 179.9° |
| C26 | O25 | C24 | C28 | 1.7° | 0.4° |
| O25 | C26 | C27 | C28 | 0.5° | 0.2° |
| O25 | C26 | C27 | H8 | 179.5° | 179.9° |
| O25 | C24 | C23 | O22 | 97.5° | 89.7° |
| C24 | O25 | C26 | C27 | 0.7° | 0.4° |
| O25 | C24 | C23 | C28 | 174.5° | 179.6° |
| O25 | C24 | C28 | C27 | 1.9° | 0.2° |
| O25 | C24 | C28 | O29 | 179.5° | 179.7° |
| O25 | C24 | C23 | H6 | 144.1° | 30.4° |
| O25 | C24 | C23 | H7 | 20.8° | 150.3° |
| O22 | C23 | C24 | H6 | 118.3° | 120.0° |
| O22 | C23 | C24 | H7 | 118.3° | 120.0° |
| O22 | C23 | C24 | C28 | 76.9° | 90.0° |
| O22 | C23 | H6 | H7 | 124.8° | 120.1° |
| C26 | C27 | C28 | C24 | 1.4° | 0.0° |
| C26 | C27 | C28 | H8 | 180.0° | 179.7° |
| C26 | C27 | C28 | O29 | 180.0° | 179.9° |
| C23 | C24 | C28 | C27 | 177.0° | 179.9° |
| C23 | C24 | C28 | O29 | 4.4° | 0.0° |
| C24 | C23 | H6 | H7 | 124.8° | 120.0° |
| C24 | C28 | C27 | O29 | 178.6° | 180.0° |
| C28 | C24 | C23 | H6 | 41.4° | 150.0° |
| C28 | C24 | C23 | H7 | 164.7° | 30.0° |
| C24 | C28 | C27 | H8 | 178.6° | 179.7° |
| C24 | C28 | O29 | H17 | 180.0° | 90.0° |
| C27 | C28 | O29 | H17 | 1.7° | 90.1° |
| O29 | C28 | C27 | H8 | 0.1° | 0.4° |
| H4 | C16 | O17 | H15 | 60.6° | 60.0° |
| H5 | C16 | O17 | H15 | 60.5° | 60.0° |
