9SR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N18 | C13 | sing | 1.37Å | 1.43Å | |
| N14 | C13 | doub | 1.29Å | 1.49Å | |
| N14 | C15 | sing | 1.46Å | 1.50Å | |
| O10 | C09 | sing | 1.43Å | 1.38Å | |
| C13 | N12 | sing | 1.38Å | 1.43Å | |
| O16 | C15 | sing | 1.43Å | 1.38Å | |
| C15 | C17 | sing | 1.54Å | 1.50Å | |
| N12 | C11 | sing | 1.46Å | 1.38Å | |
| C09 | C11 | sing | 1.53Å | 1.61Å | |
| C09 | C07 | sing | 1.54Å | 1.46Å | |
| O08 | C07 | sing | 1.43Å | 1.38Å | |
| C17 | C11 | sing | 1.54Å | 1.58Å | |
| C17 | C05 | sing | 1.53Å | 1.55Å | |
| C11 | C19 | sing | 1.53Å | 1.55Å | |
| O06 | C07 | sing | 1.43Å | 1.45Å | |
| O06 | C05 | sing | 1.43Å | 1.42Å | |
| C07 | O01 | sing | 1.43Å | 1.46Å | |
| C05 | C03 | sing | 1.53Å | 1.46Å | |
| C19 | O20 | sing | 1.43Å | 1.34Å | |
| C19 | C02 | sing | 1.53Å | 1.54Å | |
| O01 | C02 | sing | 1.43Å | 1.40Å | |
| C03 | C02 | sing | 1.53Å | 1.45Å | |
| C03 | O04 | sing | 1.43Å | 1.39Å | |
| C03 | C21 | sing | 1.53Å | 1.63Å | |
| O22 | C21 | sing | 1.43Å | 1.39Å | |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C21 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C02 | H5 | sing | 1.09Å | 1.10Å | |
| C05 | H6 | sing | 1.09Å | 1.10Å | |
| C09 | H7 | sing | 1.09Å | 1.10Å | |
| C19 | H8 | sing | 1.09Å | 1.10Å | |
| N18 | H10 | sing | 0.97Å | 1.00Å | |
| N18 | H11 | sing | 0.97Å | 1.00Å | |
| O04 | H12 | sing | 0.97Å | 0.95Å | |
| O08 | H13 | sing | 0.97Å | 0.95Å | |
| O10 | H14 | sing | 0.97Å | 0.95Å | |
| O16 | H15 | sing | 0.97Å | 0.95Å | |
| O20 | H16 | sing | 0.97Å | 0.95Å | |
| O22 | H17 | sing | 0.97Å | 0.95Å | |
| N12 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N18 | C13 | N14 | 120.7° | 118.9° |
| N18 | C13 | N12 | 119.8° | 119.0° |
| C13 | N18 | H10 | 120.0° | 120.0° |
| C13 | N18 | H11 | 120.0° | 120.0° |
| C13 | N14 | C15 | 121.7° | 124.0° |
| N14 | C13 | N12 | 119.5° | 122.1° |
| N14 | C15 | O16 | 108.4° | 109.0° |
| N14 | C15 | C17 | 110.4° | 110.4° |
| N14 | C15 | H1 | 107.8° | 109.5° |
| O10 | C09 | C11 | 114.0° | 109.8° |
| O10 | C09 | C07 | 111.2° | 109.8° |
| O10 | C09 | H7 | 110.0° | 109.9° |
| C09 | O10 | H14 | 109.5° | 113.9° |
| C13 | N12 | C11 | 120.4° | 118.5° |
| C13 | N12 | H18 | 119.8° | 120.7° |
| O16 | C15 | C17 | 113.1° | 109.3° |
| O16 | C15 | H1 | 109.3° | 109.3° |
| C15 | O16 | H15 | 109.5° | 114.0° |
| C15 | C17 | C11 | 112.9° | 108.0° |
| C15 | C17 | C05 | 114.7° | 109.7° |
| C17 | C15 | H1 | 107.7° | 109.3° |
| C15 | C17 | H2 | 108.1° | 109.9° |
| N12 | C11 | C09 | 105.1° | 110.3° |
| N12 | C11 | C17 | 116.2° | 108.1° |
| N12 | C11 | C19 | 108.3° | 110.9° |
| C11 | N12 | H18 | 119.8° | 120.8° |
| C11 | C09 | C07 | 105.6° | 107.7° |
| C09 | C11 | C17 | 115.1° | 108.8° |
| C09 | C11 | C19 | 106.9° | 109.2° |
| C11 | C09 | H7 | 107.0° | 109.8° |
| C09 | C07 | O08 | 111.5° | 109.6° |
| C09 | C07 | O06 | 108.5° | 108.9° |
| C09 | C07 | O01 | 105.9° | 108.8° |
| C07 | C09 | H7 | 108.8° | 109.8° |
| O08 | C07 | O06 | 110.3° | 110.5° |
| O08 | C07 | O01 | 109.1° | 109.6° |
| C07 | O08 | H13 | 109.5° | 114.1° |
| C11 | C17 | C05 | 105.9° | 108.8° |
| C17 | C11 | C19 | 104.7° | 109.4° |
| C11 | C17 | H2 | 107.2° | 110.1° |
| C17 | C05 | O06 | 106.5° | 109.5° |
| C17 | C05 | C03 | 107.6° | 108.8° |
| C05 | C17 | H2 | 107.5° | 110.3° |
| C17 | C05 | H6 | 109.0° | 109.7° |
| C11 | C19 | O20 | 107.5° | 109.5° |
| C11 | C19 | C02 | 107.8° | 108.8° |
| C11 | C19 | H8 | 109.5° | 109.6° |
| C07 | O06 | C05 | 116.1° | 114.7° |
| O06 | C07 | O01 | 111.4° | 109.4° |
| O06 | C05 | C03 | 112.3° | 108.0° |
| O06 | C05 | H6 | 111.0° | 110.6° |
| C07 | O01 | C02 | 115.0° | 114.6° |
| C05 | C03 | C02 | 111.4° | 108.4° |
| C05 | C03 | O04 | 109.2° | 109.1° |
| C05 | C03 | C21 | 112.2° | 110.3° |
| C03 | C05 | H6 | 110.3° | 110.2° |
| O20 | C19 | C02 | 109.5° | 109.6° |
| O20 | C19 | H8 | 112.8° | 109.6° |
| C19 | O20 | H16 | 109.5° | 113.9° |
| C19 | C02 | O01 | 105.4° | 109.2° |
| C19 | C02 | C03 | 109.8° | 108.8° |
| C19 | C02 | H5 | 108.9° | 109.9° |
| C02 | C19 | H8 | 109.7° | 109.7° |
| O01 | C02 | C03 | 111.8° | 108.5° |
| O01 | C02 | H5 | 110.8° | 110.5° |
| C02 | C03 | O04 | 108.3° | 109.7° |
| C02 | C03 | C21 | 105.9° | 109.7° |
| C03 | C02 | H5 | 110.1° | 110.0° |
| O04 | C03 | C21 | 109.8° | 109.7° |
| C03 | O04 | H12 | 109.5° | 114.0° |
| C03 | C21 | O22 | 109.4° | 109.5° |
| C03 | C21 | H3 | 109.5° | 109.5° |
| C03 | C21 | H4 | 109.5° | 109.4° |
| O22 | C21 | H3 | 109.5° | 109.5° |
| O22 | C21 | H4 | 109.5° | 109.5° |
| C21 | O22 | H17 | 109.5° | 113.9° |
| H3 | C21 | H4 | 109.5° | 109.4° |
| H10 | N18 | H11 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N18 | C13 | N14 | N12 | 177.9° | 180.0° |
| N18 | C13 | N14 | C15 | 177.1° | 179.0° |
| N18 | C13 | N12 | C11 | 177.4° | 167.6° |
| C13 | N18 | H10 | H11 | 179.9° | 179.9° |
| N18 | C13 | N12 | H18 | 2.6° | 12.1° |
| C13 | N14 | C15 | O16 | 149.1° | 141.2° |
| C13 | N14 | C15 | C17 | 24.6° | 21.1° |
| N14 | C13 | N12 | C11 | 0.6° | 12.4° |
| C13 | N14 | C15 | H1 | 92.7° | 99.3° |
| N14 | C13 | N18 | H10 | 0.0° | 179.9° |
| N14 | C13 | N18 | H11 | 180.0° | 0.0° |
| N14 | C13 | N12 | H18 | 179.5° | 167.9° |
| C15 | N14 | C13 | N12 | 0.8° | 1.0° |
| N14 | C15 | O16 | C17 | 122.8° | 120.8° |
| N14 | C15 | O16 | H1 | 117.2° | 119.6° |
| N14 | C15 | C17 | H1 | 117.4° | 120.5° |
| N14 | C15 | C17 | C11 | 46.1° | 49.3° |
| N14 | C15 | C17 | C05 | 167.7° | 167.8° |
| N14 | C15 | C17 | H2 | 72.4° | 70.7° |
| N14 | C15 | O16 | H15 | 180.0° | 59.3° |
| O10 | C09 | C11 | N12 | 59.7° | 58.8° |
| O10 | C09 | C11 | C07 | 122.4° | 119.6° |
| O10 | C09 | C11 | H7 | 121.8° | 120.9° |
| O10 | C09 | C07 | H7 | 121.3° | 120.9° |
| O10 | C09 | C07 | O08 | 53.5° | 61.1° |
| O10 | C09 | C11 | C17 | 69.5° | 59.6° |
| O10 | C09 | C11 | C19 | 174.6° | 179.0° |
| O10 | C09 | C07 | O06 | 68.3° | 59.9° |
| O10 | C09 | C07 | O01 | 172.0° | 179.0° |
| C13 | N12 | C11 | H18 | 180.0° | 179.7° |
| C13 | N12 | C11 | C09 | 104.5° | 76.7° |
| C13 | N12 | C11 | C17 | 24.1° | 42.1° |
| C13 | N12 | C11 | C19 | 141.6° | 162.1° |
| N12 | C13 | N18 | H10 | 178.0° | 0.1° |
| N12 | C13 | N18 | H11 | 2.1° | 180.0° |
| O16 | C15 | C17 | H1 | 120.9° | 119.6° |
| O16 | C15 | C17 | C11 | 167.8° | 169.2° |
| O16 | C15 | C17 | C05 | 70.7° | 72.4° |
| O16 | C15 | C17 | H2 | 49.3° | 49.1° |
| C15 | C17 | C11 | N12 | 48.7° | 59.5° |
| C15 | C17 | C11 | C09 | 74.8° | 60.4° |
| C15 | C17 | C11 | C05 | 126.4° | 119.0° |
| C15 | C17 | C11 | H2 | 119.0° | 120.0° |
| C15 | C17 | C05 | H2 | 120.3° | 121.2° |
| C15 | C17 | C11 | C19 | 168.1° | 179.6° |
| C15 | C17 | C05 | O06 | 70.7° | 61.4° |
| C15 | C17 | C05 | C03 | 168.7° | 179.2° |
| C15 | C17 | C05 | H6 | 49.1° | 60.2° |
| C17 | C15 | O16 | H15 | 57.2° | 180.0° |
| N12 | C11 | C09 | C17 | 129.2° | 118.5° |
| N12 | C11 | C09 | C19 | 115.0° | 122.2° |
| N12 | C11 | C09 | C07 | 177.9° | 178.4° |
| N12 | C11 | C17 | C19 | 119.4° | 120.9° |
| N12 | C11 | C17 | C05 | 175.1° | 178.4° |
| N12 | C11 | C19 | O20 | 54.7° | 60.3° |
| N12 | C11 | C19 | C02 | 172.6° | 179.9° |
| N12 | C11 | C17 | H2 | 70.3° | 60.5° |
| N12 | C11 | C09 | H7 | 62.1° | 62.1° |
| N12 | C11 | C19 | H8 | 68.2° | 60.0° |
| C11 | C09 | C07 | H7 | 114.5° | 119.5° |
| C11 | C09 | C07 | O08 | 177.7° | 179.3° |
| C09 | C11 | C17 | C19 | 117.1° | 119.3° |
| C09 | C11 | C17 | C05 | 51.6° | 58.6° |
| C11 | C09 | C07 | O06 | 55.9° | 59.7° |
| C11 | C09 | C07 | O01 | 63.8° | 59.4° |
| C09 | C11 | C19 | O20 | 58.1° | 61.5° |
| C09 | C11 | C19 | C02 | 59.8° | 58.3° |
| C09 | C11 | C17 | H2 | 166.2° | 179.7° |
| C09 | C11 | C19 | H8 | 179.0° | 178.2° |
| C11 | C09 | O10 | H14 | 180.0° | 180.0° |
| C09 | C11 | N12 | H18 | 75.5° | 103.0° |
| C09 | C07 | O08 | O06 | 120.7° | 120.1° |
| C09 | C07 | O08 | O01 | 116.6° | 119.3° |
| C07 | C09 | C11 | C17 | 52.9° | 59.9° |
| C07 | C09 | C11 | C19 | 63.0° | 59.4° |
| C09 | C07 | O06 | O01 | 116.2° | 118.8° |
| C09 | C07 | O06 | C05 | 71.9° | 61.5° |
| C09 | C07 | O01 | C02 | 71.4° | 62.2° |
| C09 | C07 | O08 | H13 | 180.0° | 179.4° |
| C07 | C09 | O10 | H14 | 60.8° | 61.8° |
| O08 | C07 | O06 | O01 | 121.3° | 120.8° |
| O08 | C07 | O06 | C05 | 165.6° | 178.0° |
| O08 | C07 | O01 | C02 | 168.5° | 178.0° |
| O08 | C07 | C09 | H7 | 67.8° | 59.8° |
| C11 | C17 | C05 | H2 | 114.4° | 120.9° |
| C11 | C17 | C05 | O06 | 54.6° | 56.5° |
| C11 | C17 | C05 | C03 | 66.0° | 61.3° |
| C17 | C11 | C19 | O20 | 179.2° | 179.5° |
| C17 | C11 | C19 | C02 | 62.8° | 60.7° |
| C11 | C17 | C15 | H1 | 71.3° | 71.2° |
| C11 | C17 | C05 | H6 | 174.4° | 178.1° |
| C17 | C11 | C09 | H7 | 168.7° | 179.4° |
| C17 | C11 | C19 | H8 | 56.4° | 59.3° |
| C17 | C11 | N12 | H18 | 155.9° | 138.2° |
| C05 | C17 | C11 | C19 | 65.5° | 60.6° |
| C17 | C05 | O06 | C07 | 69.1° | 59.8° |
| C17 | C05 | O06 | C03 | 117.6° | 118.4° |
| C17 | C05 | O06 | H6 | 118.5° | 121.0° |
| C17 | C05 | C03 | H6 | 118.8° | 120.4° |
| C17 | C05 | C03 | C02 | 64.4° | 62.3° |
| C17 | C05 | C03 | O04 | 55.1° | 57.1° |
| C17 | C05 | C03 | C21 | 177.1° | 177.6° |
| C05 | C17 | C15 | H1 | 50.2° | 47.3° |
| C11 | C19 | O20 | C02 | 116.9° | 119.3° |
| C11 | C19 | O20 | H8 | 120.8° | 120.2° |
| C11 | C19 | C02 | H8 | 119.1° | 119.9° |
| C11 | C19 | C02 | O01 | 59.5° | 56.6° |
| C11 | C19 | C02 | C03 | 61.0° | 61.6° |
| C19 | C11 | C17 | H2 | 49.1° | 60.4° |
| C11 | C19 | C02 | H5 | 178.4° | 178.0° |
| C19 | C11 | C09 | H7 | 52.8° | 60.0° |
| C11 | C19 | O20 | H16 | 180.0° | 180.0° |
| C19 | C11 | N12 | H18 | 38.5° | 18.2° |
| C07 | O06 | C05 | C03 | 48.4° | 58.6° |
| O06 | C07 | O01 | C02 | 46.5° | 56.7° |
| C07 | O06 | C05 | H6 | 172.3° | 179.2° |
| O06 | C07 | C09 | H7 | 170.5° | 179.2° |
| O06 | C07 | O08 | H13 | 59.3° | 60.6° |
| C05 | O06 | C07 | O01 | 44.3° | 57.3° |
| O06 | C05 | C03 | H6 | 124.3° | 120.9° |
| O06 | C05 | C03 | C02 | 52.5° | 56.4° |
| O06 | C05 | C03 | O04 | 172.0° | 175.9° |
| O06 | C05 | C03 | C21 | 66.0° | 63.7° |
| O06 | C05 | C17 | H2 | 169.0° | 177.4° |
| C07 | O01 | C02 | C19 | 66.4° | 60.5° |
| C07 | O01 | C02 | C03 | 52.8° | 57.9° |
| C07 | O01 | C02 | H5 | 176.0° | 178.5° |
| O01 | C07 | C09 | H7 | 50.7° | 60.0° |
| O01 | C07 | O08 | H13 | 63.4° | 60.0° |
| C05 | C03 | C02 | C19 | 61.8° | 62.4° |
| C05 | C03 | C02 | O01 | 54.9° | 56.3° |
| C05 | C03 | C02 | O04 | 120.1° | 119.0° |
| C05 | C03 | C02 | C21 | 122.2° | 120.4° |
| C05 | C03 | O04 | C21 | 123.5° | 120.8° |
| C05 | C03 | C21 | O22 | 38.7° | 179.3° |
| C03 | C05 | C17 | H2 | 48.4° | 59.5° |
| C05 | C03 | C21 | H3 | 81.2° | 60.7° |
| C05 | C03 | C21 | H4 | 158.7° | 59.3° |
| C05 | C03 | C02 | H5 | 178.4° | 177.2° |
| C05 | C03 | O04 | H12 | 180.0° | 178.6° |
| O20 | C19 | C02 | H8 | 124.3° | 120.4° |
| O20 | C19 | C02 | O01 | 57.1° | 63.1° |
| O20 | C19 | C02 | C03 | 177.6° | 178.6° |
| O20 | C19 | C02 | H5 | 61.8° | 58.2° |
| C19 | C02 | O01 | C03 | 119.3° | 118.4° |
| C19 | C02 | O01 | H5 | 117.6° | 121.0° |
| C19 | C02 | C03 | H5 | 119.8° | 120.4° |
| C19 | C02 | C03 | O04 | 58.3° | 56.6° |
| C19 | C02 | C03 | C21 | 176.0° | 177.2° |
| C02 | C19 | O20 | H16 | 63.1° | 60.7° |
| O01 | C02 | C03 | H5 | 123.5° | 120.9° |
| O01 | C02 | C03 | O04 | 174.9° | 175.3° |
| O01 | C02 | C03 | C21 | 67.4° | 64.1° |
| O01 | C02 | C19 | H8 | 178.7° | 176.5° |
| C02 | C03 | O04 | C21 | 115.1° | 120.6° |
| C02 | C03 | C21 | O22 | 160.4° | 60.0° |
| C02 | C03 | C21 | H3 | 40.4° | 180.0° |
| C02 | C03 | C21 | H4 | 79.6° | 60.0° |
| C02 | C03 | C05 | H6 | 176.7° | 177.3° |
| C03 | C02 | C19 | H8 | 58.1° | 58.3° |
| C02 | C03 | O04 | H12 | 58.6° | 60.0° |
| O04 | C03 | C21 | O22 | 82.9° | 60.6° |
| O04 | C03 | C21 | H3 | 157.1° | 59.5° |
| O04 | C03 | C21 | H4 | 37.0° | 179.4° |
| O04 | C03 | C02 | H5 | 61.5° | 63.8° |
| O04 | C03 | C05 | H6 | 63.7° | 63.3° |
| C03 | C21 | O22 | H3 | 120.0° | 120.0° |
| C03 | C21 | O22 | H4 | 120.0° | 120.0° |
| C03 | C21 | H3 | H4 | 120.1° | 119.9° |
| C21 | C03 | C02 | H5 | 56.2° | 56.8° |
| C21 | C03 | C05 | H6 | 58.3° | 57.2° |
| C21 | C03 | O04 | H12 | 56.5° | 60.6° |
| C03 | C21 | O22 | H17 | 180.0° | 179.9° |
| O22 | C21 | H3 | H4 | 120.0° | 120.0° |
| H1 | C15 | C17 | H2 | 170.2° | 168.8° |
| H1 | C15 | O16 | H15 | 62.8° | 60.3° |
| H2 | C17 | C05 | H6 | 71.2° | 61.1° |
| H3 | C21 | O22 | H17 | 60.0° | 60.0° |
| H4 | C21 | O22 | H17 | 60.0° | 60.0° |
| H5 | C02 | C19 | H8 | 62.5° | 62.2° |
| H7 | C09 | O10 | H14 | 59.8° | 59.1° |
| H8 | C19 | O20 | H16 | 59.2° | 59.8° |
