JWB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O7 | C6 | doub | 1.21Å | 1.21Å | |
| O1 | C2 | doub | 1.21Å | 1.34Å | |
| O3 | C2 | sing | 1.34Å | 1.20Å | |
| C2 | C4 | sing | 1.51Å | 1.50Å | |
| C6 | C8 | sing | 1.51Å | 1.52Å | |
| C6 | N5 | sing | 1.34Å | 1.35Å | |
| C4 | N5 | sing | 1.46Å | 1.47Å | |
| C8 | C9 | sing | 1.56Å | 1.58Å | |
| C8 | C14 | sing | 1.56Å | 1.55Å | |
| N5 | C15 | sing | 1.34Å | 1.35Å | |
| C9 | C10 | sing | 1.56Å | 1.57Å | |
| C9 | C13 | sing | 1.57Å | 1.57Å | |
| C10 | C11 | sing | 1.55Å | 1.56Å | |
| C15 | C14 | sing | 1.51Å | 1.52Å | |
| C15 | O16 | doub | 1.21Å | 1.21Å | |
| C14 | C12 | sing | 1.56Å | 1.58Å | |
| C13 | C12 | sing | 1.57Å | 1.57Å | |
| C11 | C12 | sing | 1.56Å | 1.57Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | 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 | |
| O3 | H7 | sing | 0.97Å | 0.95Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O7 | C6 | C8 | 123.9° | 125.3° |
| O7 | C6 | N5 | 126.5° | 125.3° |
| O1 | C2 | O3 | 121.3° | 120.0° |
| O1 | C2 | C4 | 119.1° | 120.0° |
| O3 | C2 | C4 | 119.6° | 120.0° |
| C2 | O3 | H7 | 109.5° | 117.0° |
| C2 | C4 | N5 | 112.4° | 109.5° |
| C2 | C4 | H1 | 108.7° | 109.4° |
| C2 | C4 | H2 | 108.8° | 109.5° |
| C8 | C6 | N5 | 109.5° | 109.4° |
| C6 | C8 | C9 | 111.0° | 108.4° |
| C6 | C8 | C14 | 103.8° | 103.3° |
| C6 | C8 | H3 | 113.0° | 113.0° |
| C6 | N5 | C4 | 123.5° | 122.8° |
| C6 | N5 | C15 | 113.8° | 114.5° |
| C4 | N5 | C15 | 122.7° | 122.7° |
| N5 | C4 | H1 | 108.7° | 109.5° |
| N5 | C4 | H2 | 108.7° | 109.5° |
| C9 | C8 | C14 | 104.1° | 104.5° |
| C8 | C9 | C10 | 111.4° | 104.6° |
| C8 | C9 | C13 | 99.9° | 100.8° |
| C9 | C8 | H3 | 112.0° | 113.0° |
| C8 | C9 | H8 | 114.5° | 115.9° |
| C8 | C14 | C15 | 103.2° | 103.3° |
| C8 | C14 | C12 | 103.3° | 104.5° |
| C14 | C8 | H3 | 112.3° | 113.8° |
| C8 | C14 | H13 | 112.8° | 113.2° |
| N5 | C15 | C14 | 109.7° | 109.4° |
| N5 | C15 | O16 | 126.2° | 125.3° |
| C10 | C9 | C13 | 100.0° | 100.7° |
| C9 | C10 | C11 | 103.7° | 104.6° |
| C10 | C9 | H8 | 114.6° | 115.8° |
| C9 | C10 | H9 | 110.9° | 110.4° |
| C9 | C10 | H10 | 110.9° | 110.4° |
| C9 | C13 | C12 | 94.4° | 96.1° |
| C13 | C9 | H8 | 114.7° | 116.8° |
| C9 | C13 | H11 | 113.1° | 112.0° |
| C9 | C13 | H12 | 113.1° | 112.0° |
| C10 | C11 | C12 | 103.6° | 104.7° |
| C10 | C11 | H4 | 110.9° | 110.4° |
| C10 | C11 | H5 | 110.9° | 110.5° |
| C11 | C10 | H9 | 110.9° | 110.4° |
| C11 | C10 | H10 | 110.9° | 110.4° |
| C14 | C15 | O16 | 124.1° | 125.3° |
| C15 | C14 | C12 | 111.3° | 108.4° |
| C15 | C14 | H13 | 113.3° | 113.0° |
| C14 | C12 | C13 | 99.8° | 100.7° |
| C14 | C12 | C11 | 114.3° | 104.6° |
| C14 | C12 | H6 | 114.0° | 116.5° |
| C12 | C14 | H13 | 112.3° | 113.6° |
| C13 | C12 | C11 | 98.3° | 100.7° |
| C13 | C12 | H6 | 114.2° | 116.1° |
| C12 | C13 | H11 | 113.1° | 112.0° |
| C12 | C13 | H12 | 113.1° | 112.0° |
| C12 | C11 | H4 | 110.9° | 110.4° |
| C12 | C11 | H5 | 110.9° | 110.4° |
| C11 | C12 | H6 | 114.2° | 115.9° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H4 | C11 | H5 | 109.5° | 110.3° |
| H9 | C10 | H10 | 109.5° | 110.5° |
| H11 | C13 | H12 | 109.5° | 111.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O7 | C6 | C8 | N5 | 179.5° | 179.7° |
| O7 | C6 | N5 | C4 | 3.4° | 0.2° |
| O7 | C6 | C8 | C9 | 69.8° | 69.3° |
| O7 | C6 | C8 | C14 | 179.0° | 179.8° |
| O7 | C6 | N5 | C15 | 178.3° | 179.8° |
| O7 | C6 | C8 | H3 | 57.0° | 56.8° |
| O1 | C2 | O3 | C4 | 179.5° | 179.7° |
| O1 | C2 | C4 | N5 | 169.3° | 0.0° |
| O1 | C2 | C4 | H1 | 48.8° | 120.0° |
| O1 | C2 | C4 | H2 | 70.3° | 120.0° |
| O1 | C2 | O3 | H7 | 0.0° | 0.3° |
| O3 | C2 | C4 | N5 | 10.2° | 179.7° |
| O3 | C2 | C4 | H1 | 130.6° | 60.3° |
| O3 | C2 | C4 | H2 | 110.2° | 59.7° |
| C2 | C4 | N5 | C6 | 84.4° | 90.0° |
| C2 | C4 | N5 | H1 | 120.4° | 120.0° |
| C2 | C4 | N5 | H2 | 120.4° | 120.0° |
| C2 | C4 | N5 | C15 | 97.5° | 90.0° |
| C2 | C4 | H1 | H2 | 118.7° | 120.0° |
| C4 | C2 | O3 | H7 | 179.4° | 180.0° |
| C8 | C6 | N5 | C4 | 177.2° | 179.9° |
| C6 | C8 | C9 | C14 | 111.1° | 109.7° |
| C6 | C8 | C9 | H3 | 127.3° | 126.1° |
| C6 | C8 | C14 | H3 | 122.3° | 122.9° |
| C8 | C6 | N5 | C15 | 1.1° | 0.0° |
| C6 | C8 | C9 | C10 | 41.9° | 39.4° |
| C6 | C8 | C9 | C13 | 146.8° | 143.5° |
| C6 | C8 | C14 | C15 | 0.2° | 0.1° |
| C6 | C8 | C14 | C12 | 115.9° | 113.4° |
| C6 | C8 | C9 | H8 | 90.2° | 89.4° |
| C6 | C8 | C14 | H13 | 122.7° | 122.5° |
| C6 | N5 | C4 | C15 | 178.1° | 180.0° |
| N5 | C6 | C8 | C9 | 110.8° | 110.4° |
| N5 | C6 | C8 | C14 | 0.5° | 0.1° |
| C6 | N5 | C15 | C14 | 1.2° | 0.0° |
| C6 | N5 | C15 | O16 | 178.6° | 180.0° |
| C6 | N5 | C4 | H1 | 36.1° | 30.0° |
| C6 | N5 | C4 | H2 | 155.2° | 150.0° |
| N5 | C6 | C8 | H3 | 122.4° | 123.5° |
| C4 | N5 | C15 | C14 | 177.0° | 180.0° |
| C4 | N5 | C15 | O16 | 3.1° | 0.0° |
| N5 | C4 | H1 | H2 | 118.6° | 120.0° |
| C9 | C8 | C14 | H3 | 121.4° | 123.7° |
| C8 | C9 | C10 | C13 | 104.8° | 104.2° |
| C8 | C9 | C10 | H8 | 132.0° | 128.8° |
| C8 | C9 | C13 | H8 | 122.9° | 126.4° |
| C8 | C9 | C10 | C11 | 71.8° | 70.5° |
| C9 | C8 | C14 | C15 | 116.4° | 113.3° |
| C9 | C8 | C14 | C12 | 0.4° | 0.0° |
| C8 | C9 | C13 | C12 | 57.1° | 53.7° |
| C8 | C9 | C10 | H9 | 169.1° | 48.3° |
| C8 | C9 | C10 | H10 | 47.2° | 170.8° |
| C8 | C9 | C13 | H11 | 60.3° | 170.5° |
| C8 | C9 | C13 | H12 | 174.5° | 63.0° |
| C9 | C8 | C14 | H13 | 121.0° | 124.1° |
| C8 | C14 | C15 | N5 | 0.8° | 0.0° |
| C14 | C8 | C9 | C10 | 69.2° | 70.3° |
| C14 | C8 | C9 | C13 | 35.7° | 33.9° |
| C8 | C14 | C15 | C12 | 110.2° | 110.5° |
| C8 | C14 | C15 | H13 | 122.2° | 122.7° |
| C8 | C14 | C15 | O16 | 179.0° | 179.9° |
| C8 | C14 | C12 | H13 | 121.8° | 123.8° |
| C8 | C14 | C12 | C13 | 36.3° | 33.8° |
| C8 | C14 | C12 | C11 | 67.5° | 70.3° |
| C8 | C14 | C12 | H6 | 158.5° | 160.3° |
| C14 | C8 | C9 | H8 | 158.8° | 160.9° |
| N5 | C15 | C14 | O16 | 179.9° | 180.0° |
| N5 | C15 | C14 | C12 | 109.4° | 110.5° |
| C15 | N5 | C4 | H1 | 142.1° | 150.0° |
| C15 | N5 | C4 | H2 | 22.9° | 30.0° |
| N5 | C15 | C14 | H13 | 123.0° | 122.7° |
| C10 | C9 | C13 | H8 | 123.1° | 126.3° |
| C9 | C10 | C11 | H9 | 119.1° | 118.8° |
| C9 | C10 | C11 | H10 | 119.1° | 118.8° |
| C10 | C9 | C13 | C12 | 56.9° | 53.5° |
| C9 | C10 | C11 | C12 | 4.3° | 0.0° |
| C10 | C9 | C8 | H3 | 169.2° | 165.4° |
| C9 | C10 | C11 | H4 | 114.8° | 118.9° |
| C9 | C10 | C11 | H5 | 123.4° | 118.8° |
| C9 | C10 | H9 | H10 | 122.7° | 122.5° |
| C10 | C9 | C13 | H11 | 174.3° | 63.2° |
| C10 | C9 | C13 | H12 | 60.5° | 170.3° |
| C13 | C9 | C10 | C11 | 33.0° | 33.8° |
| C9 | C13 | C12 | C14 | 57.4° | 53.7° |
| C9 | C13 | C12 | H11 | 117.4° | 116.8° |
| C9 | C13 | C12 | H12 | 117.4° | 116.7° |
| C9 | C13 | C12 | C11 | 59.2° | 53.5° |
| C13 | C9 | C8 | H3 | 85.9° | 90.4° |
| C9 | C13 | C12 | H6 | 179.4° | 179.5° |
| C13 | C9 | C10 | H9 | 86.1° | 152.5° |
| C13 | C9 | C10 | H10 | 152.1° | 85.0° |
| C9 | C13 | H11 | H12 | 127.1° | 126.7° |
| C10 | C11 | C12 | C14 | 64.9° | 70.4° |
| C10 | C11 | C12 | C13 | 39.8° | 33.8° |
| C10 | C11 | C12 | H4 | 119.1° | 118.9° |
| C10 | C11 | C12 | H5 | 119.0° | 118.9° |
| C10 | C11 | H4 | H5 | 122.7° | 122.5° |
| C10 | C11 | C12 | H6 | 161.2° | 159.9° |
| C11 | C10 | C9 | H8 | 156.2° | 160.7° |
| C11 | C10 | H9 | H10 | 122.7° | 122.4° |
| C15 | C14 | C12 | H13 | 128.1° | 126.5° |
| C15 | C14 | C12 | C13 | 146.5° | 143.4° |
| C15 | C14 | C12 | C11 | 42.6° | 39.3° |
| C15 | C14 | C8 | H3 | 122.2° | 122.9° |
| C15 | C14 | C12 | H6 | 91.4° | 90.0° |
| O16 | C15 | C14 | C12 | 70.8° | 69.4° |
| O16 | C15 | C14 | H13 | 56.8° | 57.4° |
| C14 | C12 | C13 | C11 | 116.6° | 107.2° |
| C14 | C12 | C13 | H6 | 122.0° | 126.8° |
| C14 | C12 | C11 | H6 | 133.8° | 129.7° |
| C12 | C14 | C8 | H3 | 121.8° | 123.7° |
| C14 | C12 | C11 | H4 | 176.0° | 48.5° |
| C14 | C12 | C11 | H5 | 54.1° | 170.7° |
| C14 | C12 | C13 | H11 | 60.0° | 170.5° |
| C14 | C12 | C13 | H12 | 174.8° | 63.0° |
| C13 | C12 | C11 | H6 | 121.4° | 126.2° |
| C13 | C12 | C11 | H4 | 79.2° | 152.6° |
| C13 | C12 | C11 | H5 | 158.9° | 85.2° |
| C12 | C13 | C9 | H8 | 180.0° | 179.9° |
| C12 | C13 | H11 | H12 | 127.1° | 126.6° |
| C13 | C12 | C14 | H13 | 85.4° | 90.1° |
| C12 | C11 | H4 | H5 | 122.7° | 122.3° |
| C12 | C11 | C10 | H9 | 123.3° | 118.8° |
| C12 | C11 | C10 | H10 | 114.8° | 118.8° |
| C11 | C12 | C13 | H11 | 176.6° | 63.2° |
| C11 | C12 | C13 | H12 | 58.2° | 170.3° |
| C11 | C12 | C14 | H13 | 170.7° | 165.8° |
| H3 | C8 | C9 | H8 | 37.2° | 36.7° |
| H3 | C8 | C14 | H13 | 0.4° | 0.4° |
| H4 | C11 | C12 | H6 | 42.1° | 81.2° |
| H4 | C11 | C10 | H9 | 4.3° | 0.1° |
| H4 | C11 | C10 | H10 | 126.1° | 122.4° |
| H5 | C11 | C12 | H6 | 79.7° | 41.0° |
| H5 | C11 | C10 | H9 | 117.6° | 122.4° |
| H5 | C11 | C10 | H10 | 4.3° | 0.0° |
| H6 | C12 | C13 | H11 | 62.0° | 62.8° |
| H6 | C12 | C13 | H12 | 63.2° | 63.7° |
| H6 | C12 | C14 | H13 | 36.8° | 36.5° |
| H8 | C9 | C10 | H9 | 37.1° | 80.5° |
| H8 | C9 | C10 | H10 | 84.7° | 42.0° |
| H8 | C9 | C13 | H11 | 62.6° | 63.1° |
| H8 | C9 | C13 | H12 | 62.6° | 63.4° |
