A1I9A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C3 | sing | 1.47Å | 1.55Å | |
| C4 | N1 | sing | 1.47Å | 1.54Å | |
| C5 | N1 | sing | 1.47Å | 1.55Å | |
| C2 | N1 | sing | 1.47Å | 1.54Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| SD | C1 | sing | 1.81Å | 1.87Å | |
| S08 | SD | sing | 2.05Å | 2.14Å | |
| C09 | S08 | sing | 1.76Å | 1.73Å | |
| C10 | C09 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| O13 | C12 | sing | 1.35Å | 1.24Å | |
| O14 | C12 | doub | 1.21Å | 1.24Å | |
| C12 | C11 | sing | 1.48Å | 1.61Å | |
| C15 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| N18 | C15 | sing | 1.48Å | 1.50Å | |
| O19 | N18 | sing | 1.22Å | 1.20Å | |
| O20 | N18 | doub | 1.22Å | 1.22Å | |
| C09 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | H33 | sing | 1.09Å | 1.10Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C4 | H43 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C5 | H53 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| O13 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | N1 | C4 | 111.7° | 109.5° |
| C3 | N1 | C5 | 107.7° | 109.4° |
| C3 | N1 | C2 | 109.3° | 109.4° |
| N1 | C3 | H33 | 109.5° | 109.4° |
| N1 | C3 | H31 | 109.4° | 109.5° |
| N1 | C3 | H32 | 109.5° | 109.4° |
| C4 | N1 | C5 | 106.8° | 109.5° |
| C4 | N1 | C2 | 110.3° | 109.5° |
| N1 | C4 | H43 | 109.5° | 109.4° |
| N1 | C4 | H42 | 109.5° | 109.5° |
| N1 | C4 | H41 | 109.4° | 109.5° |
| C5 | N1 | C2 | 110.9° | 109.5° |
| N1 | C5 | H53 | 109.5° | 109.4° |
| N1 | C5 | H52 | 109.5° | 109.5° |
| N1 | C5 | H51 | 109.5° | 109.4° |
| N1 | C2 | C1 | 113.8° | 109.4° |
| N1 | C2 | H22 | 108.3° | 109.5° |
| N1 | C2 | H21 | 108.3° | 109.5° |
| C2 | C1 | SD | 106.4° | 109.5° |
| C1 | C2 | H22 | 108.4° | 109.4° |
| C1 | C2 | H21 | 108.4° | 109.5° |
| C2 | C1 | H11 | 110.2° | 109.5° |
| C2 | C1 | H12 | 110.3° | 109.4° |
| C1 | SD | S08 | 110.2° | 103.0° |
| SD | C1 | H11 | 110.3° | 109.5° |
| SD | C1 | H12 | 110.2° | 109.5° |
| SD | S08 | C09 | 111.0° | 103.0° |
| S08 | C09 | C10 | 118.7° | 120.1° |
| S08 | C09 | C17 | 120.8° | 120.0° |
| C09 | C10 | C11 | 121.4° | 119.8° |
| C10 | C09 | C17 | 120.5° | 120.0° |
| C09 | C10 | H101 | 119.3° | 120.1° |
| C10 | C11 | C12 | 120.1° | 120.1° |
| C10 | C11 | C15 | 117.3° | 119.8° |
| C11 | C10 | H101 | 119.3° | 120.1° |
| O13 | C12 | O14 | 131.2° | 120.0° |
| O13 | C12 | C11 | 115.0° | 120.0° |
| C12 | O13 | H1 | 109.5° | 117.0° |
| O14 | C12 | C11 | 113.8° | 120.0° |
| C12 | C11 | C15 | 122.6° | 120.1° |
| C11 | C15 | C16 | 121.6° | 120.1° |
| C11 | C15 | N18 | 123.1° | 120.0° |
| C17 | C16 | C15 | 119.8° | 120.2° |
| C16 | C17 | C09 | 119.3° | 120.2° |
| C17 | C16 | H161 | 120.1° | 119.8° |
| C16 | C17 | H171 | 120.3° | 119.9° |
| C16 | C15 | N18 | 115.3° | 120.0° |
| C15 | C16 | H161 | 120.1° | 119.9° |
| C15 | N18 | O19 | 120.9° | 120.0° |
| C15 | N18 | O20 | 116.7° | 120.0° |
| O19 | N18 | O20 | 122.3° | 120.0° |
| C09 | C17 | H171 | 120.4° | 119.9° |
| H33 | C3 | H31 | 109.4° | 109.5° |
| H33 | C3 | H32 | 109.5° | 109.4° |
| H31 | C3 | H32 | 109.5° | 109.5° |
| H43 | C4 | H42 | 109.5° | 109.4° |
| H43 | C4 | H41 | 109.5° | 109.5° |
| H42 | C4 | H41 | 109.5° | 109.5° |
| H53 | C5 | H52 | 109.5° | 109.5° |
| H53 | C5 | H51 | 109.4° | 109.5° |
| H52 | C5 | H51 | 109.5° | 109.5° |
| H22 | C2 | H21 | 109.5° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | N1 | C4 | C5 | 117.6° | 120.0° |
| C3 | N1 | C4 | C2 | 121.8° | 120.0° |
| C3 | N1 | C5 | C2 | 119.5° | 119.9° |
| C3 | N1 | C2 | C1 | 76.9° | 180.0° |
| N1 | C3 | H33 | H31 | 120.0° | 120.0° |
| N1 | C3 | H33 | H32 | 120.0° | 119.9° |
| N1 | C3 | H31 | H32 | 120.0° | 120.0° |
| C3 | N1 | C4 | H43 | 180.0° | 180.0° |
| C3 | N1 | C4 | H42 | 60.0° | 60.1° |
| C3 | N1 | C4 | H41 | 60.0° | 60.0° |
| C3 | N1 | C5 | H53 | 180.0° | 60.0° |
| C3 | N1 | C5 | H52 | 60.0° | 60.0° |
| C3 | N1 | C5 | H51 | 60.0° | 180.0° |
| C3 | N1 | C2 | H22 | 43.8° | 60.1° |
| C3 | N1 | C2 | H21 | 162.5° | 60.0° |
| C4 | N1 | C5 | C2 | 120.3° | 120.1° |
| C4 | N1 | C2 | C1 | 159.9° | 60.0° |
| C4 | N1 | C3 | H33 | 180.0° | 60.0° |
| C4 | N1 | C3 | H31 | 60.0° | 180.0° |
| C4 | N1 | C3 | H32 | 60.0° | 59.9° |
| N1 | C4 | H43 | H42 | 120.0° | 119.9° |
| N1 | C4 | H43 | H41 | 120.0° | 120.0° |
| N1 | C4 | H42 | H41 | 120.0° | 120.0° |
| C4 | N1 | C5 | H53 | 59.8° | 60.0° |
| C4 | N1 | C5 | H52 | 60.2° | 180.0° |
| C4 | N1 | C5 | H51 | 179.8° | 60.0° |
| C4 | N1 | C2 | H22 | 79.4° | 59.9° |
| C4 | N1 | C2 | H21 | 39.3° | 180.0° |
| C5 | N1 | C2 | C1 | 41.7° | 60.1° |
| C5 | N1 | C3 | H33 | 62.9° | 180.0° |
| C5 | N1 | C3 | H31 | 57.0° | 60.0° |
| C5 | N1 | C3 | H32 | 177.1° | 60.1° |
| C5 | N1 | C4 | H43 | 62.4° | 60.1° |
| C5 | N1 | C4 | H42 | 177.6° | 180.0° |
| C5 | N1 | C4 | H41 | 57.6° | 60.0° |
| N1 | C5 | H53 | H52 | 120.0° | 120.0° |
| N1 | C5 | H53 | H51 | 120.0° | 120.0° |
| N1 | C5 | H52 | H51 | 120.0° | 120.0° |
| C5 | N1 | C2 | H22 | 162.4° | 180.0° |
| C5 | N1 | C2 | H21 | 78.9° | 59.9° |
| N1 | C2 | C1 | H22 | 120.6° | 120.0° |
| N1 | C2 | C1 | H21 | 120.6° | 120.0° |
| N1 | C2 | C1 | SD | 129.5° | 180.0° |
| C2 | N1 | C3 | H33 | 57.6° | 60.1° |
| C2 | N1 | C3 | H31 | 177.6° | 59.9° |
| C2 | N1 | C3 | H32 | 62.4° | 180.0° |
| C2 | N1 | C4 | H43 | 58.3° | 60.0° |
| C2 | N1 | C4 | H42 | 61.8° | 59.9° |
| C2 | N1 | C4 | H41 | 178.3° | 180.0° |
| C2 | N1 | C5 | H53 | 60.5° | 180.0° |
| C2 | N1 | C5 | H52 | 179.5° | 59.9° |
| C2 | N1 | C5 | H51 | 59.5° | 60.0° |
| N1 | C2 | H22 | H21 | 118.0° | 120.1° |
| N1 | C2 | C1 | H11 | 10.0° | 60.0° |
| N1 | C2 | C1 | H12 | 111.0° | 60.0° |
| C2 | C1 | SD | H11 | 119.5° | 120.0° |
| C2 | C1 | SD | H12 | 119.5° | 119.9° |
| C2 | C1 | SD | S08 | 21.2° | 70.0° |
| C1 | C2 | H22 | H21 | 118.0° | 120.0° |
| C2 | C1 | H11 | H12 | 121.4° | 120.0° |
| C1 | SD | S08 | C09 | 58.9° | 85.0° |
| SD | C1 | C2 | H22 | 109.9° | 60.0° |
| SD | C1 | C2 | H21 | 8.9° | 60.0° |
| SD | C1 | H11 | H12 | 121.4° | 120.0° |
| SD | S08 | C09 | C10 | 4.7° | 180.0° |
| SD | S08 | C09 | C17 | 174.9° | 0.3° |
| S08 | SD | C1 | H11 | 140.7° | 50.0° |
| S08 | SD | C1 | H12 | 98.3° | 170.0° |
| S08 | C09 | C10 | C17 | 179.6° | 179.8° |
| S08 | C09 | C10 | C11 | 179.7° | 179.7° |
| S08 | C09 | C17 | C16 | 179.7° | 179.7° |
| S08 | C09 | C10 | H101 | 0.3° | 0.0° |
| S08 | C09 | C17 | H171 | 0.3° | 0.3° |
| C09 | C10 | C11 | H101 | 180.0° | 179.7° |
| C09 | C10 | C11 | C12 | 178.5° | 179.9° |
| C09 | C10 | C11 | C15 | 0.1° | 0.0° |
| C10 | C09 | C17 | C16 | 0.7° | 0.0° |
| C10 | C09 | C17 | H171 | 179.3° | 179.9° |
| C10 | C11 | C12 | O13 | 81.1° | 55.1° |
| C10 | C11 | C12 | O14 | 99.0° | 124.9° |
| C10 | C11 | C12 | C15 | 178.6° | 179.9° |
| C10 | C11 | C15 | C16 | 0.5° | 0.0° |
| C10 | C11 | C15 | N18 | 179.2° | 180.0° |
| C11 | C10 | C09 | C17 | 0.7° | 0.0° |
| O13 | C12 | O14 | C11 | 180.0° | 179.9° |
| O13 | C12 | C11 | C15 | 100.4° | 124.9° |
| O14 | C12 | C11 | C15 | 79.6° | 55.0° |
| O14 | C12 | O13 | H1 | 0.0° | 0.0° |
| C12 | C11 | C15 | C16 | 179.1° | 180.0° |
| C12 | C11 | C15 | N18 | 2.1° | 0.1° |
| C12 | C11 | C10 | H101 | 1.5° | 0.2° |
| C11 | C12 | O13 | H1 | 180.0° | 180.0° |
| C11 | C15 | C16 | C17 | 0.5° | 0.0° |
| C11 | C15 | C16 | N18 | 178.9° | 180.0° |
| C11 | C15 | N18 | O19 | 0.2° | 173.4° |
| C11 | C15 | N18 | O20 | 178.8° | 6.7° |
| C15 | C11 | C10 | H101 | 179.9° | 179.7° |
| C11 | C15 | C16 | H161 | 179.5° | 180.0° |
| C17 | C16 | C15 | H161 | 180.0° | 180.0° |
| C17 | C16 | C15 | N18 | 179.3° | 180.0° |
| C16 | C17 | C09 | H171 | 180.0° | 180.0° |
| C16 | C15 | N18 | O19 | 178.6° | 6.7° |
| C16 | C15 | N18 | O20 | 0.0° | 173.2° |
| C15 | C16 | C17 | C09 | 0.2° | 0.0° |
| C15 | C16 | C17 | H171 | 179.9° | 180.0° |
| C15 | N18 | O19 | O20 | 178.5° | 179.9° |
| N18 | C15 | C16 | H161 | 0.6° | 0.0° |
| C17 | C09 | C10 | H101 | 179.3° | 179.8° |
| C09 | C17 | C16 | H161 | 179.9° | 180.0° |
| H33 | C3 | H31 | H32 | 120.0° | 120.0° |
| H43 | C4 | H42 | H41 | 120.0° | 120.1° |
| H53 | C5 | H52 | H51 | 120.0° | 120.0° |
| H22 | C2 | C1 | H11 | 130.6° | 60.0° |
| H22 | C2 | C1 | H12 | 9.6° | 180.0° |
| H21 | C2 | C1 | H11 | 110.7° | NaN° |
| H21 | C2 | C1 | H12 | 128.4° | 60.0° |
| H161 | C16 | C17 | H171 | 0.1° | 0.1° |
