0X9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O15 | C14 | doub | 1.21Å | 1.25Å | |
| O21 | S18 | doub | 1.42Å | 1.47Å | |
| C14 | O16 | sing | 1.34Å | 1.26Å | |
| C14 | C13 | sing | 1.51Å | 1.49Å | |
| C13 | N17 | sing | 1.47Å | 1.44Å | |
| C13 | C12 | sing | 1.53Å | 1.56Å | |
| N19 | S18 | sing | 1.66Å | 1.60Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C11 | C30 | sing | 1.53Å | 1.52Å | |
| S18 | N17 | sing | 1.66Å | 1.62Å | |
| S18 | O20 | doub | 1.42Å | 1.45Å | |
| N16 | C31 | doub | 1.30Å | 1.34Å | |
| N13 | C31 | sing | 1.37Å | 1.37Å | |
| N13 | C30 | sing | 1.46Å | 1.48Å | |
| C31 | N15 | sing | 1.38Å | 1.37Å | |
| O16 | H1 | sing | 0.97Å | 0.95Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| N17 | H3 | sing | 0.97Å | 1.00Å | |
| N19 | H4 | sing | 0.97Å | 1.00Å | |
| N19 | H5 | sing | 0.97Å | 1.00Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C30 | H10 | sing | 1.09Å | 1.10Å | |
| C30 | H11 | sing | 1.09Å | 1.10Å | |
| N13 | H12 | sing | 0.97Å | 1.00Å | |
| N16 | H13 | sing | 0.97Å | 1.00Å | |
| N15 | H15 | sing | 0.97Å | 1.00Å | |
| N15 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O15 | C14 | O16 | 123.0° | 120.0° |
| O15 | C14 | C13 | 118.5° | 120.0° |
| O21 | S18 | N19 | 111.5° | 106.4° |
| O21 | S18 | N17 | 104.8° | 106.4° |
| O21 | S18 | O20 | 114.2° | 123.2° |
| O16 | C14 | C13 | 117.4° | 120.0° |
| C14 | O16 | H1 | 109.5° | 117.0° |
| C14 | C13 | N17 | 110.5° | 109.4° |
| C14 | C13 | C12 | 110.2° | 109.5° |
| C14 | C13 | H2 | 108.6° | 109.5° |
| N17 | C13 | C12 | 110.5° | 109.5° |
| C13 | N17 | S18 | 119.3° | 120.0° |
| N17 | C13 | H2 | 109.3° | 109.5° |
| C13 | N17 | H3 | 106.9° | 120.0° |
| C13 | C12 | C11 | 117.6° | 109.5° |
| C12 | C13 | H2 | 107.7° | 109.5° |
| C13 | C12 | H6 | 107.4° | 109.5° |
| C13 | C12 | H7 | 107.4° | 109.5° |
| N19 | S18 | N17 | 108.9° | 107.2° |
| N19 | S18 | O20 | 112.0° | 106.4° |
| S18 | N19 | H4 | 109.5° | 120.0° |
| S18 | N19 | H5 | 109.5° | 120.0° |
| C12 | C11 | C30 | 109.2° | 109.5° |
| C11 | C12 | H6 | 107.4° | 109.5° |
| C11 | C12 | H7 | 107.4° | 109.5° |
| C12 | C11 | H8 | 109.6° | 109.5° |
| C12 | C11 | H9 | 109.5° | 109.5° |
| C11 | C30 | N13 | 119.6° | 109.4° |
| C30 | C11 | H8 | 109.5° | 109.5° |
| C30 | C11 | H9 | 109.5° | 109.4° |
| C11 | C30 | H10 | 106.9° | 109.5° |
| C11 | C30 | H11 | 106.9° | 109.4° |
| N17 | S18 | O20 | 104.7° | 106.4° |
| S18 | N17 | H3 | 107.0° | 120.0° |
| N16 | C31 | N13 | 117.7° | 120.0° |
| N16 | C31 | N15 | 119.9° | 120.0° |
| C31 | N16 | H13 | 112.0° | 120.0° |
| C31 | N13 | C30 | 122.5° | 119.9° |
| N13 | C31 | N15 | 122.4° | 120.0° |
| C31 | N13 | H12 | 118.7° | 120.0° |
| N13 | C30 | H10 | 106.9° | 109.5° |
| N13 | C30 | H11 | 106.9° | 109.5° |
| C30 | N13 | H12 | 118.7° | 120.0° |
| C31 | N15 | H15 | 120.0° | 120.0° |
| C31 | N15 | H16 | 120.0° | 120.0° |
| H4 | N19 | H5 | 109.4° | 120.0° |
| H6 | C12 | H7 | 109.5° | 109.5° |
| H8 | C11 | H9 | 109.5° | 109.5° |
| H10 | C30 | H11 | 109.5° | 109.5° |
| H15 | N15 | H16 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O15 | C14 | O16 | C13 | 168.5° | 179.7° |
| O15 | C14 | C13 | N17 | 134.5° | 0.0° |
| O15 | C14 | C13 | C12 | 103.1° | 120.0° |
| O15 | C14 | O16 | H1 | 0.0° | 0.0° |
| O15 | C14 | C13 | H2 | 14.7° | 120.0° |
| O21 | S18 | N17 | C13 | 39.2° | 178.5° |
| O21 | S18 | N19 | N17 | 115.2° | 113.5° |
| O21 | S18 | N19 | O20 | 129.4° | 133.0° |
| O21 | S18 | N17 | O20 | 120.5° | 133.0° |
| O21 | S18 | N17 | H3 | 82.1° | 1.5° |
| O21 | S18 | N19 | H4 | 180.0° | 113.5° |
| O21 | S18 | N19 | H5 | 60.0° | 66.5° |
| O16 | C14 | C13 | N17 | 56.4° | 179.7° |
| O16 | C14 | C13 | C12 | 66.0° | 60.3° |
| O16 | C14 | C13 | H2 | 176.3° | 59.7° |
| C14 | C13 | N17 | C12 | 122.2° | 120.0° |
| C14 | C13 | N17 | H2 | 119.5° | 120.0° |
| C14 | C13 | C12 | H2 | 118.3° | 120.0° |
| C14 | C13 | C12 | C11 | 51.9° | 175.0° |
| C14 | C13 | N17 | S18 | 59.7° | 95.1° |
| C13 | C14 | O16 | H1 | 168.5° | 179.7° |
| C14 | C13 | N17 | H3 | 61.7° | 85.0° |
| C14 | C13 | C12 | H6 | 173.1° | 65.0° |
| C14 | C13 | C12 | H7 | 69.3° | 55.0° |
| N17 | C13 | C12 | H2 | 119.3° | 120.0° |
| C13 | N17 | S18 | N19 | 80.2° | 65.0° |
| N17 | C13 | C12 | C11 | 174.3° | 65.0° |
| C13 | N17 | S18 | H3 | 121.4° | 180.0° |
| C13 | N17 | S18 | O20 | 159.7° | 48.5° |
| N17 | C13 | C12 | H6 | 64.5° | 55.0° |
| N17 | C13 | C12 | H7 | 53.1° | 175.0° |
| C13 | C12 | C11 | H6 | 121.2° | 120.0° |
| C13 | C12 | C11 | H7 | 121.2° | 120.0° |
| C13 | C12 | C11 | C30 | 171.1° | 180.0° |
| C12 | C13 | N17 | S18 | 178.1° | 145.0° |
| C12 | C13 | N17 | H3 | 60.5° | 35.0° |
| C13 | C12 | H6 | H7 | 116.3° | 120.0° |
| C13 | C12 | C11 | H8 | 51.1° | 60.0° |
| C13 | C12 | C11 | H9 | 69.0° | 60.0° |
| N19 | S18 | N17 | O20 | 120.0° | 113.5° |
| N19 | S18 | N17 | H3 | 158.4° | 115.0° |
| S18 | N19 | H4 | H5 | 120.0° | 180.0° |
| C12 | C11 | C30 | H8 | 120.0° | 120.0° |
| C12 | C11 | C30 | H9 | 119.9° | 119.9° |
| C12 | C11 | C30 | N13 | 172.2° | 180.0° |
| C11 | C12 | C13 | H2 | 66.4° | 55.0° |
| C11 | C12 | H6 | H7 | 116.3° | 120.0° |
| C12 | C11 | H8 | H9 | 120.1° | 120.0° |
| C12 | C11 | C30 | H10 | 66.4° | 60.0° |
| C12 | C11 | C30 | H11 | 50.8° | 60.0° |
| C11 | C30 | N13 | C31 | 113.2° | 180.0° |
| C11 | C30 | N13 | H10 | 121.5° | 120.0° |
| C11 | C30 | N13 | H11 | 121.4° | 119.9° |
| C30 | C11 | C12 | H6 | 67.8° | 60.0° |
| C30 | C11 | C12 | H7 | 49.9° | 60.0° |
| C30 | C11 | H8 | H9 | 120.1° | 120.0° |
| C11 | C30 | H10 | H11 | 115.4° | 120.0° |
| C11 | C30 | N13 | H12 | 66.8° | 0.1° |
| S18 | N17 | C13 | H2 | 59.8° | 25.0° |
| N17 | S18 | N19 | H4 | 64.8° | 0.0° |
| N17 | S18 | N19 | H5 | 55.2° | 180.0° |
| O20 | S18 | N17 | H3 | 38.4° | 131.5° |
| O20 | S18 | N19 | H4 | 50.6° | 113.5° |
| O20 | S18 | N19 | H5 | 170.6° | 66.5° |
| N16 | C31 | N13 | N15 | 179.8° | 180.0° |
| N16 | C31 | N13 | C30 | 175.6° | 0.0° |
| N16 | C31 | N13 | H12 | 4.4° | 179.9° |
| N16 | C31 | N15 | H15 | 179.8° | 179.9° |
| N16 | C31 | N15 | H16 | 0.2° | 0.0° |
| C31 | N13 | C30 | H12 | 180.0° | 180.0° |
| C31 | N13 | C30 | H10 | 8.3° | 60.0° |
| C31 | N13 | C30 | H11 | 125.4° | 60.0° |
| N13 | C31 | N16 | H13 | 179.8° | 180.0° |
| N13 | C31 | N15 | H15 | 0.0° | 0.0° |
| N13 | C31 | N15 | H16 | 180.0° | 180.0° |
| C30 | N13 | C31 | N15 | 4.2° | 180.0° |
| N13 | C30 | C11 | H8 | 52.2° | 59.9° |
| N13 | C30 | C11 | H9 | 67.9° | 60.1° |
| N13 | C30 | H10 | H11 | 115.4° | 120.0° |
| N15 | C31 | N13 | H12 | 175.9° | 0.0° |
| N15 | C31 | N16 | H13 | 0.0° | 0.1° |
| C31 | N15 | H15 | H16 | 180.0° | 179.9° |
| H2 | C13 | N17 | H3 | 178.8° | 155.0° |
| H2 | C13 | C12 | H6 | 54.8° | 175.0° |
| H2 | C13 | C12 | H7 | 172.4° | 65.0° |
| H6 | C12 | C11 | H8 | 172.3° | 180.0° |
| H6 | C12 | C11 | H9 | 52.2° | 59.9° |
| H7 | C12 | C11 | H8 | 70.1° | 60.0° |
| H7 | C12 | C11 | H9 | 169.8° | 180.0° |
| H8 | C11 | C30 | H10 | 173.6° | 180.0° |
| H8 | C11 | C30 | H11 | 69.2° | 60.0° |
| H9 | C11 | C30 | H10 | 53.5° | 60.0° |
| H9 | C11 | C30 | H11 | 170.7° | 180.0° |
| H10 | C30 | N13 | H12 | 171.7° | 120.0° |
| H11 | C30 | N13 | H12 | 54.6° | 120.0° |
