I41
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O04 | C03 | doub | 1.21Å | 1.24Å | |
| C03 | O02 | sing | 1.34Å | 1.47Å | |
| C03 | C05 | sing | 1.51Å | 1.53Å | |
| O02 | C01 | sing | 1.45Å | 1.46Å | |
| C05 | C06 | sing | 1.53Å | 1.54Å | |
| C05 | N12 | sing | 1.47Å | 1.47Å | |
| C06 | C07 | sing | 1.51Å | 1.51Å | |
| C07 | C08 | doub | 1.35Å | 1.40Å | Aromatic |
| C07 | N11 | sing | 1.37Å | 1.35Å | Aromatic |
| C08 | N09 | sing | 1.34Å | 1.35Å | Aromatic |
| N09 | C10 | doub | 1.30Å | 1.37Å | Aromatic |
| C10 | N11 | sing | 1.35Å | 1.35Å | Aromatic |
| N12 | C13 | sing | 1.35Å | 1.34Å | |
| C13 | O14 | doub | 1.21Å | 1.22Å | |
| C13 | C15 | sing | 1.51Å | 1.56Å | |
| C15 | N16 | sing | 1.47Å | 1.52Å | |
| N16 | C17 | sing | 1.47Å | 1.50Å | |
| N16 | C21 | sing | 1.47Å | 1.49Å | |
| C17 | C18 | sing | 1.51Å | 1.56Å | |
| C18 | O19 | sing | 1.34Å | 1.26Å | |
| C18 | O20 | doub | 1.21Å | 1.25Å | |
| C21 | C22 | sing | 1.51Å | 1.55Å | |
| C22 | C23 | sing | 1.38Å | 1.42Å | Aromatic |
| C22 | C27 | doub | 1.38Å | 1.42Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.41Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.41Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.42Å | Aromatic |
| C05 | H05 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| N12 | H12 | sing | 0.97Å | 1.00Å | |
| C08 | H08 | sing | 1.08Å | 1.08Å | |
| N11 | H11 | sing | 0.97Å | 1.00Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| O19 | H19 | sing | 0.97Å | 0.95Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O04 | C03 | O02 | 116.3° | 120.0° |
| O04 | C03 | C05 | 121.6° | 120.0° |
| O02 | C03 | C05 | 122.0° | 120.0° |
| C03 | O02 | C01 | 123.9° | 117.0° |
| C03 | C05 | C06 | 113.3° | 109.5° |
| C03 | C05 | N12 | 109.8° | 109.4° |
| C03 | C05 | H05 | 110.8° | 109.5° |
| O02 | C01 | H011 | 109.5° | 109.5° |
| O02 | C01 | H012 | 109.5° | 109.5° |
| O02 | C01 | H013 | 109.4° | 109.5° |
| C06 | C05 | N12 | 119.1° | 109.5° |
| C05 | C06 | C07 | 125.4° | 109.5° |
| C06 | C05 | H05 | 99.1° | 109.5° |
| C05 | C06 | H061 | 104.5° | 109.5° |
| C05 | C06 | H062 | 100.7° | 109.5° |
| C05 | N12 | C13 | 119.3° | 120.0° |
| N12 | C05 | H05 | 103.5° | 109.5° |
| C05 | N12 | H12 | 120.4° | 120.0° |
| C06 | C07 | C08 | 130.1° | 126.6° |
| C06 | C07 | N11 | 123.1° | 126.5° |
| C07 | C06 | H061 | 104.5° | 109.4° |
| C07 | C06 | H062 | 100.8° | 109.5° |
| C08 | C07 | N11 | 106.8° | 106.9° |
| C07 | C08 | N09 | 108.7° | 108.0° |
| C07 | C08 | H08 | 125.7° | 126.0° |
| C07 | N11 | C10 | 107.9° | 107.1° |
| C07 | N11 | H11 | 126.1° | 126.4° |
| C08 | N09 | C10 | 106.6° | 109.3° |
| N09 | C08 | H08 | 125.6° | 126.0° |
| N09 | C10 | N11 | 110.0° | 108.7° |
| N09 | C10 | H10 | 125.0° | 125.6° |
| C10 | N11 | H11 | 126.0° | 126.5° |
| N11 | C10 | H10 | 125.0° | 125.6° |
| N12 | C13 | O14 | 116.2° | 119.9° |
| N12 | C13 | C15 | 122.1° | 120.0° |
| C13 | N12 | H12 | 120.4° | 120.0° |
| O14 | C13 | C15 | 121.6° | 120.0° |
| C13 | C15 | N16 | 112.9° | 109.5° |
| C13 | C15 | H151 | 108.4° | 109.5° |
| C13 | C15 | H152 | 107.6° | 109.4° |
| C15 | N16 | C17 | 112.0° | 111.0° |
| C15 | N16 | C21 | 114.2° | 111.0° |
| N16 | C15 | H151 | 108.4° | 109.5° |
| N16 | C15 | H152 | 107.6° | 109.5° |
| C17 | N16 | C21 | 111.8° | 111.0° |
| N16 | C17 | C18 | 112.5° | 109.5° |
| N16 | C17 | H171 | 108.5° | 109.4° |
| N16 | C17 | H172 | 107.8° | 109.5° |
| N16 | C21 | C22 | 117.4° | 109.5° |
| N16 | C21 | H211 | 106.9° | 109.5° |
| N16 | C21 | H212 | 105.1° | 109.5° |
| C17 | C18 | O19 | 124.9° | 120.0° |
| C17 | C18 | O20 | 118.6° | 120.0° |
| C18 | C17 | H171 | 108.5° | 109.5° |
| C18 | C17 | H172 | 107.8° | 109.5° |
| O19 | C18 | O20 | 116.5° | 120.0° |
| C18 | O19 | H19 | 109.5° | 117.0° |
| C21 | C22 | C23 | 121.3° | 120.0° |
| C21 | C22 | C27 | 121.9° | 120.0° |
| C22 | C21 | H211 | 106.9° | 109.4° |
| C22 | C21 | H212 | 105.1° | 109.5° |
| C23 | C22 | C27 | 116.7° | 120.0° |
| C22 | C23 | C24 | 122.0° | 120.0° |
| C22 | C23 | H23 | 119.0° | 120.0° |
| C22 | C27 | C26 | 121.3° | 120.0° |
| C22 | C27 | H27 | 119.3° | 120.0° |
| C23 | C24 | C25 | 120.4° | 119.9° |
| C24 | C23 | H23 | 119.0° | 120.0° |
| C23 | C24 | H24 | 119.8° | 120.0° |
| C24 | C25 | C26 | 118.8° | 120.0° |
| C25 | C24 | H24 | 119.8° | 120.0° |
| C24 | C25 | H25 | 120.6° | 120.0° |
| C25 | C26 | C27 | 120.7° | 120.0° |
| C26 | C25 | H25 | 120.6° | 120.0° |
| C25 | C26 | H26 | 119.6° | 120.0° |
| C26 | C27 | H27 | 119.4° | 120.0° |
| C27 | C26 | H26 | 119.6° | 120.0° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.4° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H061 | C06 | H062 | 123.0° | 109.4° |
| H151 | C15 | H152 | 112.2° | 109.5° |
| H171 | C17 | H172 | 111.9° | 109.4° |
| H211 | C21 | H212 | 115.9° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O04 | C03 | O02 | C05 | 178.4° | 179.7° |
| O04 | C03 | O02 | C01 | 16.0° | 0.0° |
| O04 | C03 | C05 | C06 | 126.0° | 120.0° |
| O04 | C03 | C05 | N12 | 98.1° | 0.0° |
| O04 | C03 | C05 | H05 | 15.6° | 120.0° |
| O02 | C03 | C05 | C06 | 55.7° | 60.3° |
| O02 | C03 | C05 | N12 | 80.2° | 179.7° |
| O02 | C03 | C05 | H05 | 166.1° | 59.7° |
| C03 | O02 | C01 | H011 | 16.3° | 60.0° |
| C03 | O02 | C01 | H012 | 103.7° | 60.0° |
| C03 | O02 | C01 | H013 | 136.3° | 180.0° |
| C05 | C03 | O02 | C01 | 162.4° | 179.7° |
| C03 | C05 | C06 | N12 | 131.4° | 119.9° |
| C03 | C05 | C06 | H05 | 117.5° | 120.0° |
| C03 | C05 | N12 | H05 | 118.4° | 120.0° |
| C03 | C05 | C06 | C07 | 123.7° | 175.1° |
| C03 | C05 | N12 | C13 | 127.4° | 85.0° |
| C03 | C05 | C06 | H061 | 3.7° | 65.0° |
| C03 | C05 | C06 | H062 | 124.7° | 55.0° |
| C03 | C05 | N12 | H12 | 52.6° | 95.0° |
| O02 | C01 | H011 | H012 | 120.0° | 120.0° |
| O02 | C01 | H011 | H013 | 120.0° | 120.0° |
| O02 | C01 | H012 | H013 | 120.0° | 120.1° |
| C06 | C05 | N12 | H05 | 108.7° | 120.0° |
| C05 | C06 | C07 | H061 | 120.0° | 120.0° |
| C05 | C06 | C07 | H062 | 111.6° | 120.1° |
| C05 | C06 | C07 | C08 | 6.7° | 85.0° |
| C05 | C06 | C07 | N11 | 174.2° | 95.3° |
| C06 | C05 | N12 | C13 | 99.6° | 155.0° |
| C05 | C06 | H061 | H062 | 113.4° | 120.1° |
| C06 | C05 | N12 | H12 | 80.3° | 24.9° |
| N12 | C05 | C06 | C07 | 7.7° | 65.0° |
| C05 | N12 | C13 | H12 | 180.0° | 180.0° |
| C05 | N12 | C13 | O14 | 4.5° | 0.0° |
| C05 | N12 | C13 | C15 | 175.4° | 180.0° |
| N12 | C05 | C06 | H061 | 127.7° | 55.0° |
| N12 | C05 | C06 | H062 | 103.9° | 175.0° |
| C06 | C07 | C08 | N11 | 179.2° | 179.7° |
| C06 | C07 | C08 | N09 | 179.9° | 180.0° |
| C06 | C07 | N11 | C10 | 179.4° | 179.9° |
| C07 | C06 | C05 | H05 | 118.8° | 55.0° |
| C07 | C06 | H061 | H062 | 113.4° | 119.9° |
| C06 | C07 | C08 | H08 | 0.1° | 0.0° |
| C06 | C07 | N11 | H11 | 0.6° | 0.0° |
| C07 | C08 | N09 | H08 | 180.0° | 180.0° |
| C07 | C08 | N09 | C10 | 1.0° | 0.0° |
| C08 | C07 | N11 | C10 | 0.2° | 0.4° |
| C08 | C07 | C06 | H061 | 113.3° | 35.0° |
| C08 | C07 | C06 | H062 | 118.3° | 154.9° |
| C08 | C07 | N11 | H11 | 179.8° | 179.7° |
| N11 | C07 | C08 | N09 | 0.7° | 0.2° |
| C07 | N11 | C10 | N09 | 0.4° | 0.4° |
| C07 | N11 | C10 | H11 | 180.0° | 179.9° |
| N11 | C07 | C06 | H061 | 65.8° | 144.7° |
| N11 | C07 | C06 | H062 | 62.6° | 24.8° |
| N11 | C07 | C08 | H08 | 179.3° | 179.7° |
| C07 | N11 | C10 | H10 | 179.6° | 179.8° |
| C08 | N09 | C10 | N11 | 0.9° | 0.3° |
| C08 | N09 | C10 | H10 | 179.1° | 180.0° |
| N09 | C10 | N11 | H10 | 180.0° | 179.7° |
| C10 | N09 | C08 | H08 | 179.0° | 180.0° |
| N09 | C10 | N11 | H11 | 179.6° | 179.7° |
| N12 | C13 | O14 | C15 | 180.0° | 180.0° |
| N12 | C13 | C15 | N16 | 125.4° | 180.0° |
| C13 | N12 | C05 | H05 | 9.1° | 35.0° |
| N12 | C13 | C15 | H151 | 5.4° | 60.0° |
| N12 | C13 | C15 | H152 | 116.1° | 60.0° |
| O14 | C13 | C15 | N16 | 54.6° | 0.0° |
| O14 | C13 | N12 | H12 | 175.4° | 180.0° |
| O14 | C13 | C15 | H151 | 174.6° | 120.0° |
| O14 | C13 | C15 | H152 | 63.9° | 120.0° |
| C13 | C15 | N16 | H151 | 120.0° | 120.0° |
| C13 | C15 | N16 | H152 | 118.5° | 120.0° |
| C13 | C15 | N16 | C17 | 3.7° | 66.1° |
| C13 | C15 | N16 | C21 | 132.0° | 170.0° |
| C15 | C13 | N12 | H12 | 4.6° | 0.0° |
| C13 | C15 | H151 | H152 | 118.6° | 120.0° |
| C15 | N16 | C17 | C21 | 129.6° | 123.9° |
| C15 | N16 | C17 | C18 | 77.9° | 64.8° |
| C15 | N16 | C21 | C22 | 161.9° | 163.8° |
| N16 | C15 | H151 | H152 | 118.6° | 120.0° |
| C15 | N16 | C17 | H171 | 42.1° | 175.2° |
| C15 | N16 | C17 | H172 | 163.4° | 55.2° |
| C15 | N16 | C21 | H211 | 78.1° | 76.3° |
| C15 | N16 | C21 | H212 | 45.5° | 43.8° |
| N16 | C17 | C18 | H171 | 120.0° | 120.0° |
| N16 | C17 | C18 | H172 | 118.7° | 120.1° |
| N16 | C17 | C18 | O19 | 47.6° | 177.4° |
| N16 | C17 | C18 | O20 | 132.4° | 2.6° |
| C17 | N16 | C21 | C22 | 69.7° | 72.3° |
| C17 | N16 | C15 | H151 | 116.4° | 53.9° |
| C17 | N16 | C15 | H152 | 122.2° | 174.0° |
| N16 | C17 | H171 | H172 | 118.7° | 120.0° |
| C17 | N16 | C21 | H211 | 50.3° | 47.7° |
| C17 | N16 | C21 | H212 | 174.0° | 167.7° |
| C21 | N16 | C17 | C18 | 152.5° | 59.1° |
| N16 | C21 | C22 | H211 | 120.0° | 120.0° |
| N16 | C21 | C22 | H212 | 116.3° | 120.0° |
| N16 | C21 | C22 | C23 | 100.6° | 96.0° |
| N16 | C21 | C22 | C27 | 81.4° | 84.2° |
| C21 | N16 | C15 | H151 | 12.0° | 70.0° |
| C21 | N16 | C15 | H152 | 109.5° | 50.0° |
| C21 | N16 | C17 | H171 | 87.5° | 60.9° |
| C21 | N16 | C17 | H172 | 33.8° | 179.2° |
| N16 | C21 | H211 | H212 | 116.7° | 120.0° |
| C17 | C18 | O19 | O20 | 180.0° | 180.0° |
| C18 | C17 | H171 | H172 | 118.8° | 120.0° |
| C17 | C18 | O19 | H19 | 180.0° | 179.9° |
| O19 | C18 | C17 | H171 | 167.6° | 57.4° |
| O19 | C18 | C17 | H172 | 71.1° | 62.6° |
| O20 | C18 | C17 | H171 | 12.4° | 122.6° |
| O20 | C18 | C17 | H172 | 108.9° | 117.5° |
| O20 | C18 | O19 | H19 | 0.0° | 0.1° |
| C21 | C22 | C23 | C27 | 178.0° | 179.8° |
| C21 | C22 | C23 | C24 | 179.0° | 180.0° |
| C21 | C22 | C27 | C26 | 179.0° | 179.8° |
| C22 | C21 | H211 | H212 | 116.7° | 120.0° |
| C21 | C22 | C23 | H23 | 1.0° | 0.0° |
| C21 | C22 | C27 | H27 | 1.0° | 0.0° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.7° | 0.0° |
| C23 | C22 | C27 | C26 | 1.0° | 0.4° |
| C23 | C22 | C21 | H211 | 19.4° | 24.0° |
| C23 | C22 | C21 | H212 | 143.1° | 144.0° |
| C23 | C22 | C27 | H27 | 179.0° | 179.7° |
| C22 | C23 | C24 | H24 | 179.4° | 180.0° |
| C27 | C22 | C23 | C24 | 1.0° | 0.2° |
| C22 | C27 | C26 | C25 | 0.6° | 0.4° |
| C22 | C27 | C26 | H27 | 180.0° | 179.8° |
| C27 | C22 | C21 | H211 | 158.5° | 155.8° |
| C27 | C22 | C21 | H212 | 34.9° | 35.8° |
| C27 | C22 | C23 | H23 | 179.0° | 179.7° |
| C22 | C27 | C26 | H26 | 179.4° | 179.7° |
| C23 | C24 | C25 | H24 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.2° | 0.0° |
| C23 | C24 | C25 | H25 | 179.7° | 180.0° |
| C24 | C25 | C26 | H25 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.2° | 0.2° |
| C25 | C24 | C23 | H23 | 179.4° | 180.0° |
| C24 | C25 | C26 | H26 | 179.8° | 180.0° |
| C25 | C26 | C27 | H26 | 180.0° | 179.9° |
| C25 | C26 | C27 | H27 | 179.4° | 179.8° |
| C26 | C25 | C24 | H24 | 179.8° | 180.0° |
| C27 | C26 | C25 | H25 | 179.8° | 179.8° |
| H05 | C05 | C06 | H061 | 121.2° | 175.0° |
| H05 | C05 | C06 | H062 | 7.3° | 65.0° |
| H05 | C05 | N12 | H12 | 171.0° | 145.0° |
| H011 | C01 | H012 | H013 | 120.0° | 119.9° |
| H11 | N11 | C10 | H10 | 0.4° | 0.0° |
| H23 | C23 | C24 | H24 | 0.6° | 0.1° |
| H27 | C27 | C26 | H26 | 0.6° | 0.1° |
| H24 | C24 | C25 | H25 | 0.2° | 0.0° |
| H25 | C25 | C26 | H26 | 0.2° | 0.0° |
