1XI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C33 | C32 | sing | 1.51Å | 1.50Å | |
| C32 | O34 | doub | 1.21Å | 1.25Å | |
| C32 | N1 | sing | 1.35Å | 1.33Å | |
| N1 | C2 | sing | 1.46Å | 1.46Å | |
| C2 | C7 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| O8 | C7 | sing | 1.43Å | 1.42Å | |
| C7 | C6 | sing | 1.53Å | 1.54Å | |
| C3 | N2 | sing | 1.49Å | 1.45Å | |
| C6 | O9 | sing | 1.43Å | 1.42Å | |
| C6 | C5 | sing | 1.53Å | 1.51Å | |
| C5 | N2 | sing | 1.46Å | 1.45Å | |
| C5 | C20 | sing | 1.53Å | 1.53Å | |
| N2 | C22 | sing | 1.37Å | 1.34Å | |
| C22 | N23 | doub | 1.30Å | 1.30Å | |
| C22 | S21 | sing | 1.76Å | 1.76Å | |
| C20 | S21 | sing | 1.82Å | 1.76Å | |
| N23 | C24 | sing | 1.46Å | 1.48Å | |
| C31 | C30 | doub | 1.38Å | 1.39Å | Aromatic |
| C31 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C30 | C29 | sing | 1.38Å | 1.37Å | Aromatic |
| C24 | C26 | sing | 1.51Å | 1.51Å | |
| C26 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C29 | C28 | doub | 1.38Å | 1.38Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C33 | H33 | sing | 1.09Å | 1.10Å | |
| C33 | H331 | sing | 1.09Å | 1.10Å | |
| C33 | H332 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C31 | H311 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| O9 | HO9 | sing | 0.97Å | 0.95Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C33 | C32 | O34 | 122.0° | 120.0° |
| C33 | C32 | N1 | 113.3° | 120.0° |
| C32 | C33 | H33 | 109.5° | 109.5° |
| C32 | C33 | H331 | 109.5° | 109.5° |
| C32 | C33 | H332 | 109.5° | 109.5° |
| O34 | C32 | N1 | 124.7° | 120.0° |
| C32 | N1 | C2 | 122.8° | 120.0° |
| C32 | N1 | HN1 | 118.6° | 119.9° |
| N1 | C2 | C7 | 109.6° | 109.4° |
| N1 | C2 | C3 | 110.7° | 109.4° |
| C2 | N1 | HN1 | 118.6° | 120.0° |
| N1 | C2 | H2 | 108.6° | 109.4° |
| C7 | C2 | C3 | 112.3° | 109.8° |
| C2 | C7 | O8 | 106.8° | 109.4° |
| C2 | C7 | C6 | 111.9° | 109.9° |
| C2 | C7 | H7 | 109.2° | 109.4° |
| C7 | C2 | H2 | 107.8° | 109.4° |
| C2 | C3 | N2 | 109.0° | 107.5° |
| C2 | C3 | H3 | 109.6° | 109.8° |
| C2 | C3 | H31 | 109.6° | 109.9° |
| C3 | C2 | H2 | 107.8° | 109.4° |
| O8 | C7 | C6 | 109.2° | 109.4° |
| O8 | C7 | H7 | 110.7° | 109.4° |
| C7 | O8 | HO8 | 109.5° | 114.0° |
| C7 | C6 | O9 | 109.8° | 109.6° |
| C7 | C6 | C5 | 109.8° | 108.9° |
| C7 | C6 | H6 | 109.3° | 109.6° |
| C6 | C7 | H7 | 109.1° | 109.4° |
| C3 | N2 | C5 | 115.8° | 121.1° |
| C3 | N2 | C22 | 125.0° | 122.4° |
| N2 | C3 | H3 | 109.6° | 109.8° |
| N2 | C3 | H31 | 109.6° | 109.9° |
| O9 | C6 | C5 | 107.2° | 109.6° |
| O9 | C6 | H6 | 111.0° | 109.6° |
| C6 | O9 | HO9 | 109.5° | 114.0° |
| C6 | C5 | N2 | 102.8° | 109.2° |
| C6 | C5 | C20 | 118.8° | 110.5° |
| C6 | C5 | H5 | 109.7° | 107.6° |
| C5 | C6 | H6 | 109.7° | 109.6° |
| N2 | C5 | C20 | 105.0° | 112.7° |
| C5 | N2 | C22 | 116.9° | 116.5° |
| N2 | C5 | H5 | 110.6° | 108.3° |
| C5 | C20 | S21 | 105.6° | 104.4° |
| C20 | C5 | H5 | 109.5° | 108.3° |
| C5 | C20 | H20 | 110.4° | 110.4° |
| C5 | C20 | H201 | 110.4° | 110.4° |
| N2 | C22 | N23 | 123.6° | 125.0° |
| N2 | C22 | S21 | 109.0° | 110.1° |
| N23 | C22 | S21 | 126.7° | 125.0° |
| C22 | N23 | C24 | 119.0° | 120.0° |
| C22 | S21 | C20 | 93.8° | 96.2° |
| S21 | C20 | H20 | 110.4° | 110.5° |
| S21 | C20 | H201 | 110.4° | 110.5° |
| N23 | C24 | C26 | 112.0° | 109.5° |
| N23 | C24 | H241 | 108.9° | 109.5° |
| N23 | C24 | H24 | 108.8° | 109.5° |
| C30 | C31 | C26 | 121.0° | 120.0° |
| C31 | C30 | C29 | 119.9° | 120.0° |
| C31 | C30 | H30 | 120.1° | 120.0° |
| C30 | C31 | H311 | 119.5° | 119.9° |
| C31 | C26 | C24 | 122.0° | 120.0° |
| C31 | C26 | C27 | 118.3° | 120.0° |
| C26 | C31 | H311 | 119.5° | 120.0° |
| C30 | C29 | C28 | 119.9° | 120.1° |
| C30 | C29 | H29 | 120.0° | 120.0° |
| C29 | C30 | H30 | 120.1° | 120.0° |
| C24 | C26 | C27 | 119.7° | 120.0° |
| C26 | C24 | H241 | 108.8° | 109.5° |
| C26 | C24 | H24 | 108.9° | 109.4° |
| C26 | C27 | C28 | 120.6° | 120.0° |
| C26 | C27 | H27 | 119.7° | 120.0° |
| C29 | C28 | C27 | 120.3° | 119.9° |
| C29 | C28 | H28 | 119.8° | 120.1° |
| C28 | C29 | H29 | 120.0° | 120.0° |
| C28 | C27 | H27 | 119.7° | 119.9° |
| C27 | C28 | H28 | 119.9° | 120.0° |
| H3 | C3 | H31 | 109.5° | 109.8° |
| H33 | C33 | H331 | 109.5° | 109.4° |
| H33 | C33 | H332 | 109.4° | 109.5° |
| H331 | C33 | H332 | 109.4° | 109.5° |
| H241 | C24 | H24 | 109.5° | 109.5° |
| H20 | C20 | H201 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C33 | C32 | O34 | N1 | 179.6° | 179.9° |
| C33 | C32 | N1 | C2 | 175.1° | 180.0° |
| C33 | C32 | N1 | HN1 | 5.0° | 0.0° |
| C32 | C33 | H33 | H331 | 120.0° | 120.0° |
| C32 | C33 | H33 | H332 | 120.0° | 120.0° |
| C32 | C33 | H331 | H332 | 120.0° | 120.1° |
| O34 | C32 | N1 | C2 | 4.6° | 0.0° |
| O34 | C32 | N1 | HN1 | 175.4° | 179.9° |
| O34 | C32 | C33 | H33 | 0.0° | 0.0° |
| O34 | C32 | C33 | H331 | 120.0° | 120.0° |
| O34 | C32 | C33 | H332 | 120.0° | 119.9° |
| C32 | N1 | C2 | HN1 | 180.0° | 180.0° |
| C32 | N1 | C2 | C7 | 71.9° | 155.0° |
| C32 | N1 | C2 | C3 | 52.5° | 84.7° |
| N1 | C32 | C33 | H33 | 179.7° | 180.0° |
| N1 | C32 | C33 | H331 | 59.7° | 60.1° |
| N1 | C32 | C33 | H332 | 60.3° | 60.0° |
| C32 | N1 | C2 | H2 | 170.6° | 35.1° |
| N1 | C2 | C7 | C3 | 123.4° | 120.1° |
| N1 | C2 | C7 | H2 | 118.0° | 119.9° |
| N1 | C2 | C3 | H2 | 118.6° | 119.8° |
| N1 | C2 | C7 | O8 | 71.9° | 56.9° |
| N1 | C2 | C7 | C6 | 168.7° | 177.0° |
| N1 | C2 | C3 | N2 | 167.9° | 173.4° |
| N1 | C2 | C7 | H7 | 47.8° | 62.9° |
| N1 | C2 | C3 | H3 | 72.2° | 53.9° |
| N1 | C2 | C3 | H31 | 47.9° | 67.0° |
| C7 | C2 | C3 | H2 | 118.6° | 120.1° |
| C2 | C7 | O8 | C6 | 121.2° | 120.4° |
| C2 | C7 | O8 | H7 | 118.7° | 119.8° |
| C2 | C7 | C6 | H7 | 121.0° | 120.1° |
| C7 | C2 | C3 | N2 | 45.1° | 53.3° |
| C2 | C7 | C6 | O9 | 173.6° | 178.3° |
| C2 | C7 | C6 | C5 | 56.0° | 61.8° |
| C2 | C7 | C6 | H6 | 64.4° | 58.1° |
| C7 | C2 | N1 | HN1 | 108.1° | 25.0° |
| C7 | C2 | C3 | H3 | 165.0° | 66.2° |
| C7 | C2 | C3 | H31 | 74.9° | 172.9° |
| C2 | C7 | O8 | HO8 | 180.0° | 179.6° |
| C3 | C2 | C7 | O8 | 164.7° | 177.0° |
| C3 | C2 | C7 | C6 | 45.3° | 62.9° |
| C2 | C3 | N2 | H3 | 119.9° | 119.5° |
| C2 | C3 | N2 | H31 | 120.0° | 119.6° |
| C2 | C3 | N2 | C5 | 61.1° | 50.8° |
| C2 | C3 | N2 | C22 | 100.9° | 128.1° |
| C3 | C2 | C7 | H7 | 75.6° | 57.2° |
| C3 | C2 | N1 | HN1 | 127.5° | 95.2° |
| C2 | C3 | H3 | H31 | 120.2° | 121.0° |
| O8 | C7 | C6 | H7 | 121.1° | 119.9° |
| O8 | C7 | C6 | O9 | 68.4° | 58.3° |
| O8 | C7 | C6 | C5 | 174.0° | 178.1° |
| O8 | C7 | C6 | H6 | 53.6° | 62.0° |
| O8 | C7 | C2 | H2 | 46.1° | 63.0° |
| C7 | C6 | O9 | C5 | 119.2° | 119.4° |
| C7 | C6 | O9 | H6 | 121.0° | 120.3° |
| C7 | C6 | C5 | H6 | 120.2° | 119.9° |
| C7 | C6 | C5 | N2 | 63.8° | 52.9° |
| C7 | C6 | C5 | C20 | 179.2° | 177.4° |
| C7 | C6 | C5 | H5 | 53.8° | 64.5° |
| C6 | C7 | C2 | H2 | 73.3° | 57.1° |
| C7 | C6 | O9 | HO9 | 180.0° | 60.5° |
| C6 | C7 | O8 | HO8 | 58.8° | 60.1° |
| C3 | N2 | C5 | C6 | 70.0° | 51.1° |
| C3 | N2 | C5 | C22 | 163.5° | 179.0° |
| C3 | N2 | C5 | C20 | 165.1° | 174.3° |
| C3 | N2 | C22 | N23 | 6.9° | 4.6° |
| C3 | N2 | C22 | S21 | 178.2° | 175.4° |
| C3 | N2 | C5 | H5 | 47.1° | 65.9° |
| N2 | C3 | H3 | H31 | 120.2° | 121.0° |
| N2 | C3 | C2 | H2 | 73.5° | 66.8° |
| O9 | C6 | C5 | H6 | 120.6° | 120.3° |
| O9 | C6 | C5 | N2 | 177.0° | 172.7° |
| O9 | C6 | C5 | C20 | 61.6° | 62.8° |
| O9 | C6 | C5 | H5 | 65.4° | 55.3° |
| O9 | C6 | C7 | H7 | 52.7° | 61.6° |
| C6 | C5 | N2 | C20 | 125.0° | 123.2° |
| C6 | C5 | N2 | H5 | 117.1° | 116.9° |
| C6 | C5 | C20 | H5 | 127.1° | 117.7° |
| C6 | C5 | N2 | C22 | 93.6° | 128.0° |
| C6 | C5 | C20 | S21 | 83.6° | 125.9° |
| C5 | C6 | C7 | H7 | 64.9° | 58.2° |
| C6 | C5 | C20 | H20 | 157.0° | 115.3° |
| C6 | C5 | C20 | H201 | 35.7° | 7.2° |
| C5 | C6 | O9 | HO9 | 60.8° | 179.9° |
| N2 | C5 | C20 | H5 | 118.7° | 119.8° |
| C5 | N2 | C22 | N23 | 155.0° | 176.4° |
| C5 | N2 | C22 | S21 | 16.4° | 3.6° |
| N2 | C5 | C20 | S21 | 30.6° | 3.4° |
| N2 | C5 | C6 | H6 | 56.4° | 67.1° |
| C5 | N2 | C3 | H3 | 179.0° | 68.6° |
| C5 | N2 | C3 | H31 | 58.8° | 170.4° |
| N2 | C5 | C20 | H20 | 88.8° | 122.2° |
| N2 | C5 | C20 | H201 | 149.9° | 115.3° |
| C20 | C5 | N2 | C22 | 31.4° | 4.8° |
| C5 | C20 | S21 | C22 | 20.3° | 1.3° |
| C5 | C20 | S21 | H20 | 119.4° | 118.7° |
| C5 | C20 | S21 | H201 | 119.4° | 118.7° |
| C20 | C5 | C6 | H6 | 59.0° | 57.5° |
| C5 | C20 | H20 | H201 | 121.7° | 122.5° |
| N2 | C22 | N23 | S21 | 169.8° | 179.9° |
| N2 | C22 | S21 | C20 | 3.7° | 1.2° |
| N2 | C22 | N23 | C24 | 178.2° | 180.0° |
| C22 | N2 | C5 | H5 | 149.3° | 115.1° |
| C22 | N2 | C3 | H3 | 19.0° | 112.4° |
| C22 | N2 | C3 | H31 | 139.1° | 8.5° |
| N23 | C22 | S21 | C20 | 174.7° | 178.8° |
| C22 | N23 | C24 | C26 | 117.7° | 115.0° |
| C22 | N23 | C24 | H241 | 2.7° | 125.0° |
| C22 | N23 | C24 | H24 | 121.9° | 5.0° |
| S21 | C22 | N23 | C24 | 8.4° | 0.1° |
| C22 | S21 | C20 | H20 | 99.1° | 120.0° |
| C22 | S21 | C20 | H201 | 139.7° | 117.4° |
| S21 | C20 | C5 | H5 | 149.3° | 116.4° |
| S21 | C20 | H20 | H201 | 121.8° | 122.6° |
| N23 | C24 | C26 | C31 | 6.8° | 90.3° |
| N23 | C24 | C26 | H241 | 120.4° | 120.1° |
| N23 | C24 | C26 | H24 | 120.4° | 120.0° |
| N23 | C24 | C26 | C27 | 174.9° | 90.0° |
| N23 | C24 | H241 | H24 | 118.8° | 120.0° |
| C30 | C31 | C26 | H311 | 180.0° | 179.5° |
| C31 | C30 | C29 | H30 | 180.0° | 179.7° |
| C30 | C31 | C26 | C24 | 179.9° | 179.7° |
| C30 | C31 | C26 | C27 | 1.8° | 0.5° |
| C31 | C30 | C29 | C28 | 0.9° | 0.3° |
| C31 | C30 | C29 | H29 | 179.1° | 179.7° |
| C26 | C31 | C30 | C29 | 2.1° | 0.5° |
| C31 | C26 | C24 | C27 | 178.2° | 179.7° |
| C31 | C26 | C27 | C28 | 0.4° | 0.3° |
| C31 | C26 | C24 | H241 | 127.3° | 149.7° |
| C31 | C26 | C24 | H24 | 113.5° | 29.7° |
| C31 | C26 | C27 | H27 | 179.6° | 179.8° |
| C26 | C31 | C30 | H30 | 177.9° | 179.7° |
| C30 | C29 | C28 | H29 | 180.0° | 180.0° |
| C30 | C29 | C28 | C27 | 0.5° | 0.0° |
| C30 | C29 | C28 | H28 | 179.5° | 180.0° |
| C29 | C30 | C31 | H311 | 177.9° | 180.0° |
| C24 | C26 | C27 | C28 | 178.7° | 180.0° |
| C26 | C24 | H241 | H24 | 118.9° | 119.9° |
| C24 | C26 | C27 | H27 | 1.3° | 0.0° |
| C24 | C26 | C31 | H311 | 0.1° | 0.3° |
| C26 | C27 | C28 | C29 | 0.8° | 0.0° |
| C26 | C27 | C28 | H27 | 180.0° | 180.0° |
| C27 | C26 | C24 | H241 | 54.5° | 30.1° |
| C27 | C26 | C24 | H24 | 64.7° | 150.0° |
| C26 | C27 | C28 | H28 | 179.2° | 180.0° |
| C27 | C26 | C31 | H311 | 178.2° | 180.0° |
| C29 | C28 | C27 | H28 | 180.0° | 180.0° |
| C29 | C28 | C27 | H27 | 179.2° | 180.0° |
| C28 | C29 | C30 | H30 | 179.1° | 180.0° |
| C27 | C28 | C29 | H29 | 179.5° | 180.0° |
| H5 | C5 | C6 | H6 | 174.1° | 175.6° |
| H5 | C5 | C20 | H20 | 29.9° | 2.3° |
| H5 | C5 | C20 | H201 | 91.3° | 124.8° |
| H6 | C6 | C7 | H7 | 174.6° | 178.1° |
| H6 | C6 | O9 | HO9 | 59.0° | 59.8° |
| H7 | C7 | C2 | H2 | 165.8° | 177.2° |
| H7 | C7 | O8 | HO8 | 61.3° | 59.8° |
| HN1 | N1 | C2 | H2 | 9.4° | 144.9° |
| H3 | C3 | C2 | H2 | 46.4° | 173.8° |
| H31 | C3 | C2 | H2 | 166.6° | 52.8° |
| H33 | C33 | H331 | H332 | 119.9° | 120.0° |
| H27 | C27 | C28 | H28 | 0.8° | 0.0° |
| H28 | C28 | C29 | H29 | 0.5° | 0.0° |
| H29 | C29 | C30 | H30 | 0.9° | 0.0° |
| H30 | C30 | C31 | H311 | 2.1° | 0.3° |
