M59
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N5 | C4 | doub | 1.32Å | 1.34Å | Aromatic |
N5 | C6 | sing | 1.33Å | 1.35Å | Aromatic |
C4 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
N8 | C6 | sing | 1.38Å | 1.50Å | |
C6 | C7 | doub | 1.41Å | 1.40Å | Aromatic |
N3 | C2 | doub | 1.33Å | 1.36Å | Aromatic |
C7 | C2 | sing | 1.41Å | 1.39Å | Aromatic |
C7 | N14 | sing | 1.35Å | 1.36Å | Aromatic |
C2 | N18 | sing | 1.37Å | 1.35Å | Aromatic |
N14 | C15 | doub | 1.30Å | 1.36Å | Aromatic |
N18 | C1 | sing | 1.47Å | 1.49Å | |
N18 | C15 | sing | 1.36Å | 1.35Å | Aromatic |
C1 | C3 | sing | 1.55Å | 1.53Å | |
C1 | C10 | sing | 1.56Å | 1.50Å | |
C3 | C5 | sing | 1.56Å | 1.53Å | |
C10 | C9 | sing | 1.56Å | 1.52Å | |
C10 | C11 | sing | 1.57Å | 1.52Å | |
C9 | C8 | sing | 1.55Å | 1.53Å | |
C5 | C11 | sing | 1.57Å | 1.51Å | |
C5 | C8 | sing | 1.56Å | 1.51Å | |
C5 | C12 | sing | 1.53Å | 1.54Å | |
C12 | O13 | sing | 1.43Å | 1.44Å | |
C4 | H1 | sing | 1.08Å | 1.08Å | |
N8 | H2 | sing | 0.97Å | 1.00Å | |
N8 | H3 | sing | 0.97Å | 1.00Å | |
C15 | H4 | sing | 1.08Å | 1.08Å | |
C1 | H5 | sing | 1.09Å | 1.10Å | |
C3 | H6 | sing | 1.09Å | 1.10Å | |
C3 | H7 | sing | 1.09Å | 1.10Å | |
C8 | H8 | sing | 1.09Å | 1.10Å | |
C8 | H9 | sing | 1.09Å | 1.10Å | |
C9 | H10 | sing | 1.09Å | 1.10Å | |
C9 | H11 | sing | 1.09Å | 1.10Å | |
C10 | H12 | sing | 1.09Å | 1.10Å | |
C11 | H13 | sing | 1.09Å | 1.10Å | |
C11 | H14 | sing | 1.09Å | 1.10Å | |
C12 | H15 | sing | 1.09Å | 1.10Å | |
C12 | H16 | sing | 1.09Å | 1.10Å | |
O13 | H17 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C4 | N5 | C6 | 121.0° | 121.2° |
N5 | C4 | N3 | 122.0° | 122.5° |
N5 | C4 | H1 | 119.0° | 118.8° |
N5 | C6 | N8 | 118.5° | 120.8° |
N5 | C6 | C7 | 118.3° | 118.5° |
C4 | N3 | C2 | 120.4° | 120.7° |
N3 | C4 | H1 | 119.0° | 118.8° |
N8 | C6 | C7 | 123.2° | 120.8° |
C6 | N8 | H2 | 109.5° | 120.0° |
C6 | N8 | H3 | 109.5° | 120.0° |
C6 | C7 | C2 | 119.6° | 118.1° |
C6 | C7 | N14 | 133.7° | 134.7° |
N3 | C2 | C7 | 118.8° | 119.1° |
N3 | C2 | N18 | 132.6° | 135.0° |
C2 | C7 | N14 | 106.7° | 107.2° |
C7 | C2 | N18 | 108.6° | 105.9° |
C7 | N14 | C15 | 107.6° | 109.4° |
C2 | N18 | C1 | 128.0° | 126.2° |
C2 | N18 | C15 | 107.1° | 107.5° |
N14 | C15 | N18 | 109.9° | 110.0° |
N14 | C15 | H4 | 125.0° | 125.0° |
C1 | N18 | C15 | 124.8° | 126.3° |
N18 | C1 | C3 | 109.0° | 110.4° |
N18 | C1 | C10 | 109.2° | 110.4° |
N18 | C1 | H5 | 112.5° | 110.4° |
N18 | C15 | H4 | 125.1° | 125.0° |
C3 | C1 | C10 | 101.6° | 104.6° |
C1 | C3 | C5 | 103.4° | 104.7° |
C3 | C1 | H5 | 111.8° | 110.4° |
C1 | C3 | H6 | 111.0° | 110.4° |
C1 | C3 | H7 | 111.0° | 110.4° |
C1 | C10 | C9 | 108.1° | 104.5° |
C1 | C10 | C11 | 102.1° | 100.6° |
C10 | C1 | H5 | 112.2° | 110.5° |
C1 | C10 | H12 | 114.6° | 115.9° |
C3 | C5 | C11 | 103.8° | 100.7° |
C3 | C5 | C8 | 107.0° | 104.5° |
C3 | C5 | C12 | 116.6° | 115.9° |
C5 | C3 | H6 | 111.0° | 110.4° |
C5 | C3 | H7 | 111.0° | 110.4° |
C9 | C10 | C11 | 102.1° | 100.6° |
C10 | C9 | C8 | 103.7° | 104.7° |
C10 | C9 | H10 | 110.9° | 110.4° |
C10 | C9 | H11 | 110.9° | 110.5° |
C9 | C10 | H12 | 114.3° | 116.0° |
C10 | C11 | C5 | 93.4° | 96.1° |
C11 | C10 | H12 | 114.4° | 116.9° |
C10 | C11 | H13 | 113.3° | 112.0° |
C10 | C11 | H14 | 113.3° | 112.0° |
C9 | C8 | C5 | 101.3° | 104.6° |
C9 | C8 | H8 | 111.4° | 110.4° |
C9 | C8 | H9 | 111.4° | 110.5° |
C8 | C9 | H10 | 110.9° | 110.4° |
C8 | C9 | H11 | 110.9° | 110.4° |
C11 | C5 | C8 | 101.2° | 100.7° |
C11 | C5 | C12 | 115.1° | 116.2° |
C5 | C11 | H13 | 113.3° | 112.1° |
C5 | C11 | H14 | 113.3° | 112.1° |
C8 | C5 | C12 | 111.6° | 116.5° |
C5 | C8 | H8 | 111.5° | 110.4° |
C5 | C8 | H9 | 111.5° | 110.4° |
C5 | C12 | O13 | 112.8° | 109.5° |
C5 | C12 | H15 | 108.6° | 109.5° |
C5 | C12 | H16 | 108.6° | 109.5° |
O13 | C12 | H15 | 108.6° | 109.5° |
O13 | C12 | H16 | 108.6° | 109.5° |
C12 | O13 | H17 | 109.5° | 114.0° |
H2 | N8 | H3 | 109.5° | 120.0° |
H6 | C3 | H7 | 109.5° | 110.5° |
H8 | C8 | H9 | 109.5° | 110.4° |
H10 | C9 | H11 | 109.4° | 110.3° |
H13 | C11 | H14 | 109.5° | 111.8° |
H15 | C12 | H16 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N5 | C4 | N3 | H1 | 180.0° | 180.0° |
C4 | N5 | C6 | N8 | 179.3° | 180.0° |
C4 | N5 | C6 | C7 | 0.1° | 0.3° |
N5 | C4 | N3 | C2 | 1.2° | 0.0° |
C6 | N5 | C4 | N3 | 0.4° | 0.0° |
N5 | C6 | N8 | C7 | 179.4° | 179.7° |
N5 | C6 | C7 | C2 | 0.0° | 0.6° |
N5 | C6 | C7 | N14 | 179.7° | 180.0° |
C6 | N5 | C4 | H1 | 179.6° | 180.0° |
N5 | C6 | N8 | H2 | 0.0° | 0.0° |
N5 | C6 | N8 | H3 | 120.0° | 180.0° |
C4 | N3 | C2 | C7 | 1.3° | 0.3° |
C4 | N3 | C2 | N18 | 180.0° | 180.0° |
N8 | C6 | C7 | C2 | 179.5° | 179.8° |
N8 | C6 | C7 | N14 | 0.2° | 0.3° |
C6 | N8 | H2 | H3 | 120.0° | 180.0° |
C6 | C7 | C2 | N3 | 0.8° | 0.6° |
C6 | C7 | C2 | N14 | 179.8° | 179.6° |
C6 | C7 | C2 | N18 | 179.7° | 179.6° |
C6 | C7 | N14 | C15 | 180.0° | 180.0° |
C7 | C6 | N8 | H2 | 179.4° | 179.7° |
C7 | C6 | N8 | H3 | 60.5° | 0.4° |
N3 | C2 | C7 | N18 | 179.0° | 179.8° |
N3 | C2 | C7 | N14 | 179.0° | 179.9° |
N3 | C2 | N18 | C1 | 0.6° | 0.1° |
N3 | C2 | N18 | C15 | 179.2° | 179.4° |
C2 | N3 | C4 | H1 | 178.8° | 179.9° |
C2 | C7 | N14 | C15 | 0.3° | 0.5° |
C7 | C2 | N18 | C1 | 179.4° | 179.7° |
C7 | C2 | N18 | C15 | 0.4° | 0.4° |
N14 | C7 | C2 | N18 | 0.0° | 0.1° |
C7 | N14 | C15 | N18 | 0.6° | 0.8° |
C7 | N14 | C15 | H4 | 179.4° | 180.0° |
C2 | N18 | C15 | N14 | 0.6° | 0.7° |
C2 | N18 | C1 | C15 | 179.8° | 179.2° |
C2 | N18 | C1 | C3 | 145.2° | 125.9° |
C2 | N18 | C1 | C10 | 104.6° | 118.8° |
C2 | N18 | C15 | H4 | 179.4° | 180.0° |
C2 | N18 | C1 | H5 | 20.7° | 3.6° |
N14 | C15 | N18 | C1 | 179.2° | 179.9° |
N14 | C15 | N18 | H4 | 180.0° | 179.2° |
N18 | C1 | C3 | C10 | 115.2° | 118.8° |
N18 | C1 | C3 | H5 | 124.9° | 122.3° |
N18 | C1 | C10 | H5 | 125.4° | 122.3° |
N18 | C1 | C3 | C5 | 106.1° | 118.8° |
N18 | C1 | C10 | C9 | 179.6° | 170.9° |
N18 | C1 | C10 | C11 | 72.5° | 85.1° |
C1 | N18 | C15 | H4 | 0.8° | 0.7° |
N18 | C1 | C3 | H6 | 134.8° | 122.4° |
N18 | C1 | C3 | H7 | 12.9° | 0.0° |
N18 | C1 | C10 | H12 | 51.7° | 42.1° |
C15 | N18 | C1 | C3 | 34.6° | 53.3° |
C15 | N18 | C1 | C10 | 75.6° | 61.9° |
C15 | N18 | C1 | H5 | 159.1° | 175.7° |
C3 | C1 | C10 | H5 | 119.6° | 118.9° |
C1 | C3 | C5 | H6 | 119.0° | 118.8° |
C1 | C3 | C5 | H7 | 119.0° | 118.8° |
C3 | C1 | C10 | C9 | 64.6° | 70.2° |
C3 | C1 | C10 | C11 | 42.5° | 33.8° |
C1 | C3 | C5 | C11 | 27.4° | 33.8° |
C1 | C3 | C5 | C8 | 79.2° | 70.3° |
C1 | C3 | C5 | C12 | 155.1° | 160.0° |
C1 | C3 | H6 | H7 | 122.8° | 122.3° |
C3 | C1 | C10 | H12 | 166.7° | 160.9° |
C10 | C1 | C3 | C5 | 9.1° | 0.0° |
C1 | C10 | C9 | C11 | 107.1° | 104.0° |
C1 | C10 | C9 | H12 | 128.8° | 128.9° |
C1 | C10 | C11 | H12 | 124.3° | 126.4° |
C1 | C10 | C9 | C8 | 77.6° | 70.2° |
C1 | C10 | C11 | C5 | 57.9° | 53.5° |
C10 | C1 | C3 | H6 | 109.9° | 118.8° |
C10 | C1 | C3 | H7 | 128.1° | 118.8° |
C1 | C10 | C9 | H10 | 163.3° | 48.6° |
C1 | C10 | C9 | H11 | 41.5° | 170.9° |
C1 | C10 | C11 | H13 | 59.3° | 170.3° |
C1 | C10 | C11 | H14 | 175.1° | 63.3° |
C3 | C5 | C11 | C10 | 51.3° | 53.6° |
C3 | C5 | C8 | C9 | 66.1° | 70.3° |
C3 | C5 | C11 | C8 | 110.8° | 107.1° |
C3 | C5 | C11 | C12 | 128.6° | 126.1° |
C3 | C5 | C8 | C12 | 128.7° | 129.3° |
C3 | C5 | C12 | O13 | 88.8° | 61.0° |
C5 | C3 | C1 | H5 | 129.0° | 118.9° |
C5 | C3 | H6 | H7 | 122.8° | 122.4° |
C3 | C5 | C8 | H8 | 175.3° | 48.5° |
C3 | C5 | C8 | H9 | 52.6° | 170.8° |
C3 | C5 | C11 | H13 | 65.9° | 170.3° |
C3 | C5 | C11 | H14 | 168.6° | 63.1° |
C3 | C5 | C12 | H15 | 150.7° | 59.0° |
C3 | C5 | C12 | H16 | 31.6° | 179.0° |
C9 | C10 | C11 | H12 | 124.0° | 126.5° |
C10 | C9 | C8 | H10 | 119.1° | 118.8° |
C10 | C9 | C8 | H11 | 119.1° | 118.9° |
C9 | C10 | C11 | C5 | 53.8° | 53.5° |
C10 | C9 | C8 | C5 | 7.4° | 0.0° |
C9 | C10 | C1 | H5 | 54.9° | 48.6° |
C10 | C9 | C8 | H8 | 111.3° | 118.8° |
C10 | C9 | C8 | H9 | 126.1° | 118.8° |
C10 | C9 | H10 | H11 | 122.6° | 122.4° |
C9 | C10 | C11 | H13 | 171.0° | 63.2° |
C9 | C10 | C11 | H14 | 63.4° | 170.3° |
C11 | C10 | C9 | C8 | 29.6° | 33.7° |
C10 | C11 | C5 | H13 | 117.2° | 116.7° |
C10 | C11 | C5 | H14 | 117.2° | 116.7° |
C10 | C11 | C5 | C8 | 59.5° | 53.6° |
C10 | C11 | C5 | C12 | 180.0° | 179.6° |
C11 | C10 | C1 | H5 | 162.1° | 152.6° |
C11 | C10 | C9 | H10 | 89.5° | 152.5° |
C11 | C10 | C9 | H11 | 148.7° | 85.1° |
C10 | C11 | H13 | H14 | 127.6° | 126.5° |
C9 | C8 | C5 | C11 | 42.3° | 33.8° |
C9 | C8 | C5 | H8 | 118.7° | 118.8° |
C9 | C8 | C5 | H9 | 118.7° | 118.9° |
C9 | C8 | C5 | C12 | 165.3° | 160.4° |
C9 | C8 | H8 | H9 | 123.7° | 122.5° |
C8 | C9 | H10 | H11 | 122.7° | 122.3° |
C8 | C9 | C10 | H12 | 153.6° | 160.9° |
C11 | C5 | C8 | C12 | 123.0° | 126.6° |
C11 | C5 | C12 | O13 | 33.1° | 179.0° |
C11 | C5 | C3 | H6 | 146.4° | 152.6° |
C11 | C5 | C3 | H7 | 91.7° | 85.0° |
C11 | C5 | C8 | H8 | 76.4° | 152.6° |
C11 | C5 | C8 | H9 | 160.9° | 85.1° |
C5 | C11 | C10 | H12 | 177.8° | 180.0° |
C5 | C11 | H13 | H14 | 127.6° | 126.8° |
C11 | C5 | C12 | H15 | 87.4° | 59.0° |
C11 | C5 | C12 | H16 | 153.6° | 61.0° |
C8 | C5 | C12 | O13 | 147.8° | 62.6° |
C8 | C5 | C3 | H6 | 39.9° | 48.5° |
C8 | C5 | C3 | H7 | 161.8° | 170.9° |
C5 | C8 | H8 | H9 | 123.8° | 122.3° |
C5 | C8 | C9 | H10 | 126.5° | 118.8° |
C5 | C8 | C9 | H11 | 111.7° | 118.9° |
C8 | C5 | C11 | H13 | 176.7° | 63.1° |
C8 | C5 | C11 | H14 | 57.8° | 170.3° |
C8 | C5 | C12 | H15 | 27.3° | 177.4° |
C8 | C5 | C12 | H16 | 91.7° | 57.4° |
C5 | C12 | O13 | H15 | 120.5° | 120.0° |
C5 | C12 | O13 | H16 | 120.5° | 120.0° |
C12 | C5 | C3 | H6 | 85.9° | 81.2° |
C12 | C5 | C3 | H7 | 36.1° | 41.3° |
C12 | C5 | C8 | H8 | 46.6° | 80.8° |
C12 | C5 | C8 | H9 | 76.1° | 41.5° |
C12 | C5 | C11 | H13 | 62.8° | 63.7° |
C12 | C5 | C11 | H14 | 62.8° | 62.9° |
C5 | C12 | H15 | H16 | 118.5° | 120.0° |
C5 | C12 | O13 | H17 | 180.0° | 180.0° |
O13 | C12 | H15 | H16 | 118.5° | 120.0° |
H5 | C1 | C3 | H6 | 9.9° | 0.1° |
H5 | C1 | C3 | H7 | 112.0° | 122.3° |
H5 | C1 | C10 | H12 | 73.7° | 80.3° |
H8 | C8 | C9 | H10 | 7.8° | 0.0° |
H8 | C8 | C9 | H11 | 129.6° | 122.3° |
H9 | C8 | C9 | H10 | 114.8° | 122.4° |
H9 | C8 | C9 | H11 | 7.0° | 0.1° |
H10 | C9 | C10 | H12 | 34.5° | 80.3° |
H11 | C9 | C10 | H12 | 87.3° | 42.0° |
H12 | C10 | C11 | H13 | 65.0° | 63.3° |
H12 | C10 | C11 | H14 | 60.6° | 63.2° |
H15 | C12 | O13 | H17 | 59.5° | 60.0° |
H16 | C12 | O13 | H17 | 59.5° | 60.0° |