A1CD4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C09 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C09 | C08 | doub | 1.35Å | 1.37Å | Aromatic |
| C10 | N11 | doub | 1.31Å | 1.34Å | Aromatic |
| C08 | N07 | sing | 1.35Å | 1.36Å | Aromatic |
| N11 | N07 | sing | 1.40Å | 1.35Å | Aromatic |
| O14 | C13 | sing | 1.36Å | 1.40Å | |
| N07 | C06 | sing | 1.46Å | 1.44Å | |
| C12 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C05 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C15 | sing | 1.40Å | 1.36Å | Aromatic |
| C06 | C05 | sing | 1.51Å | 1.52Å | |
| N17 | C16 | doub | 1.30Å | 1.36Å | |
| C05 | C04 | doub | 1.38Å | 1.42Å | Aromatic |
| C15 | C16 | sing | 1.48Å | 1.54Å | |
| C15 | C03 | doub | 1.40Å | 1.45Å | Aromatic |
| C28 | C27 | sing | 1.53Å | 1.52Å | |
| C28 | C23 | sing | 1.53Å | 1.51Å | |
| C16 | N18 | sing | 1.38Å | 1.44Å | |
| C27 | C26 | sing | 1.53Å | 1.50Å | |
| C04 | C03 | sing | 1.39Å | 1.37Å | Aromatic |
| N22 | C23 | sing | 1.46Å | 1.40Å | |
| N22 | S19 | sing | 1.66Å | 1.70Å | |
| C03 | O02 | sing | 1.36Å | 1.37Å | |
| C23 | C24 | sing | 1.53Å | 1.50Å | |
| C26 | C25 | sing | 1.53Å | 1.51Å | |
| N18 | S19 | sing | 1.66Å | 1.62Å | |
| O21 | S19 | doub | 1.42Å | 1.44Å | |
| S19 | O20 | doub | 1.42Å | 1.42Å | |
| O02 | C01 | sing | 1.43Å | 1.42Å | |
| C24 | C25 | sing | 1.53Å | 1.53Å | |
| C24 | H1 | sing | 1.09Å | 1.10Å | |
| C24 | H2 | sing | 1.09Å | 1.10Å | |
| C23 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.08Å | 1.08Å | |
| C06 | H8 | sing | 1.09Å | 1.10Å | |
| C06 | H9 | sing | 1.09Å | 1.10Å | |
| C08 | H10 | sing | 1.08Å | 1.08Å | |
| C09 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| O14 | H14 | sing | 0.97Å | 0.95Å | |
| N17 | H15 | sing | 0.97Å | 1.00Å | |
| N18 | H16 | sing | 0.97Å | 1.00Å | |
| N22 | H17 | sing | 0.97Å | 1.00Å | |
| C25 | H18 | sing | 1.09Å | 1.10Å | |
| C25 | H19 | sing | 1.09Å | 1.10Å | |
| C26 | H20 | sing | 1.09Å | 1.10Å | |
| C26 | H21 | sing | 1.09Å | 1.10Å | |
| C27 | H22 | sing | 1.09Å | 1.10Å | |
| C27 | H23 | sing | 1.09Å | 1.10Å | |
| C28 | H24 | sing | 1.09Å | 1.10Å | |
| C28 | H25 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C09 | C08 | 106.7° | 107.9° |
| C09 | C10 | N11 | 107.5° | 108.2° |
| C10 | C09 | H11 | 126.6° | 126.0° |
| C09 | C10 | H12 | 126.2° | 125.9° |
| C09 | C08 | N07 | 107.8° | 107.8° |
| C09 | C08 | H10 | 126.1° | 126.1° |
| C08 | C09 | H11 | 126.7° | 126.1° |
| C10 | N11 | N07 | 109.4° | 108.2° |
| N11 | C10 | H12 | 126.2° | 125.9° |
| C08 | N07 | N11 | 108.6° | 107.9° |
| C08 | N07 | C06 | 126.4° | 126.1° |
| N07 | C08 | H10 | 126.1° | 126.1° |
| N11 | N07 | C06 | 125.0° | 126.0° |
| O14 | C13 | C12 | 119.2° | 120.1° |
| O14 | C13 | C15 | 120.4° | 120.1° |
| C13 | O14 | H14 | 109.5° | 114.0° |
| N07 | C06 | C05 | 112.1° | 109.5° |
| N07 | C06 | H8 | 108.8° | 109.5° |
| N07 | C06 | H9 | 108.8° | 109.5° |
| C13 | C12 | C05 | 119.3° | 120.2° |
| C12 | C13 | C15 | 120.4° | 119.8° |
| C13 | C12 | H13 | 120.4° | 119.9° |
| C12 | C05 | C06 | 119.1° | 119.8° |
| C12 | C05 | C04 | 120.7° | 120.4° |
| C05 | C12 | H13 | 120.4° | 119.9° |
| C13 | C15 | C16 | 121.4° | 120.2° |
| C13 | C15 | C03 | 120.5° | 119.6° |
| C06 | C05 | C04 | 120.1° | 119.8° |
| C05 | C06 | H8 | 108.8° | 109.4° |
| C05 | C06 | H9 | 108.8° | 109.5° |
| N17 | C16 | C15 | 120.7° | 120.0° |
| N17 | C16 | N18 | 120.3° | 120.0° |
| C16 | N17 | H15 | 112.0° | 120.0° |
| C05 | C04 | C03 | 119.1° | 120.2° |
| C05 | C04 | H7 | 120.4° | 119.9° |
| C16 | C15 | C03 | 118.2° | 120.2° |
| C15 | C16 | N18 | 119.0° | 120.0° |
| C15 | C03 | C04 | 120.0° | 119.8° |
| C15 | C03 | O02 | 118.1° | 120.1° |
| C27 | C28 | C23 | 110.1° | 109.5° |
| C28 | C27 | C26 | 111.1° | 109.5° |
| C28 | C27 | H22 | 109.1° | 109.5° |
| C28 | C27 | H23 | 109.1° | 109.5° |
| C27 | C28 | H24 | 109.3° | 109.5° |
| C27 | C28 | H25 | 109.3° | 109.5° |
| C28 | C23 | N22 | 109.6° | 109.5° |
| C28 | C23 | C24 | 111.2° | 109.5° |
| C28 | C23 | H3 | 107.7° | 109.5° |
| C23 | C28 | H24 | 109.3° | 109.5° |
| C23 | C28 | H25 | 109.3° | 109.5° |
| C16 | N18 | S19 | 118.3° | 120.0° |
| C16 | N18 | H16 | 120.8° | 120.0° |
| C27 | C26 | C25 | 111.7° | 109.5° |
| C27 | C26 | H20 | 108.9° | 109.4° |
| C27 | C26 | H21 | 108.9° | 109.5° |
| C26 | C27 | H22 | 109.0° | 109.4° |
| C26 | C27 | H23 | 109.0° | 109.4° |
| C04 | C03 | O02 | 121.9° | 120.1° |
| C03 | C04 | H7 | 120.5° | 119.9° |
| C23 | N22 | S19 | 117.1° | 120.0° |
| N22 | C23 | C24 | 111.3° | 109.5° |
| N22 | C23 | H3 | 109.1° | 109.5° |
| C23 | N22 | H17 | 107.5° | 120.0° |
| N22 | S19 | N18 | 106.7° | 107.2° |
| N22 | S19 | O21 | 116.2° | 106.4° |
| N22 | S19 | O20 | 108.6° | 106.4° |
| S19 | N22 | H17 | 107.6° | 120.0° |
| C03 | O02 | C01 | 116.3° | 117.0° |
| C23 | C24 | C25 | 110.2° | 109.5° |
| C23 | C24 | H1 | 109.3° | 109.5° |
| C23 | C24 | H2 | 109.3° | 109.5° |
| C24 | C23 | H3 | 107.8° | 109.4° |
| C26 | C25 | C24 | 111.9° | 109.5° |
| C26 | C25 | H18 | 108.9° | 109.5° |
| C26 | C25 | H19 | 108.9° | 109.4° |
| C25 | C26 | H20 | 108.9° | 109.5° |
| C25 | C26 | H21 | 108.9° | 109.4° |
| N18 | S19 | O21 | 113.9° | 106.4° |
| N18 | S19 | O20 | 109.9° | 106.4° |
| S19 | N18 | H16 | 120.9° | 120.0° |
| O21 | S19 | O20 | 101.3° | 123.2° |
| O02 | C01 | H4 | 109.5° | 109.4° |
| O02 | C01 | H5 | 109.4° | 109.5° |
| O02 | C01 | H6 | 109.5° | 109.5° |
| C25 | C24 | H1 | 109.2° | 109.4° |
| C25 | C24 | H2 | 109.3° | 109.4° |
| C24 | C25 | H18 | 108.9° | 109.5° |
| C24 | C25 | H19 | 108.8° | 109.4° |
| H1 | C24 | H2 | 109.5° | 109.4° |
| H4 | C01 | H5 | 109.5° | 109.5° |
| H4 | C01 | H6 | 109.5° | 109.4° |
| H5 | C01 | H6 | 109.5° | 109.5° |
| H8 | C06 | H9 | 109.5° | 109.5° |
| H18 | C25 | H19 | 109.5° | 109.5° |
| H20 | C26 | H21 | 109.5° | 109.5° |
| H22 | C27 | H23 | 109.5° | 109.5° |
| H24 | C28 | H25 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C09 | C08 | H11 | 180.0° | 179.7° |
| C09 | C10 | N11 | H12 | 180.0° | 179.8° |
| C10 | C09 | C08 | N07 | 0.1° | 0.0° |
| C09 | C10 | N11 | N07 | 0.5° | 0.4° |
| C10 | C09 | C08 | H10 | 179.9° | 180.0° |
| C08 | C09 | C10 | N11 | 0.3° | 0.3° |
| C09 | C08 | N07 | H10 | 180.0° | 180.0° |
| C09 | C08 | N07 | N11 | 0.2° | 0.3° |
| C09 | C08 | N07 | C06 | 179.0° | 180.0° |
| C08 | C09 | C10 | H12 | 179.6° | 179.9° |
| C10 | N11 | N07 | C08 | 0.4° | 0.4° |
| C10 | N11 | N07 | C06 | 179.2° | 179.9° |
| N11 | C10 | C09 | H11 | 179.7° | 180.0° |
| C08 | N07 | N11 | C06 | 178.8° | 179.7° |
| C08 | N07 | C06 | C05 | 109.2° | 125.0° |
| C08 | N07 | C06 | H8 | 130.4° | 5.0° |
| C08 | N07 | C06 | H9 | 11.2° | 115.0° |
| N07 | C08 | C09 | H11 | 179.9° | 179.7° |
| N11 | N07 | C06 | C05 | 72.2° | 55.3° |
| N11 | N07 | C06 | H8 | 48.2° | 175.3° |
| N11 | N07 | C06 | H9 | 167.4° | 64.7° |
| N11 | N07 | C08 | H10 | 179.8° | 179.7° |
| N07 | N11 | C10 | H12 | 179.5° | 179.8° |
| O14 | C13 | C12 | C15 | 180.0° | 179.4° |
| O14 | C13 | C12 | C05 | 179.9° | 179.9° |
| O14 | C13 | C15 | C16 | 0.7° | 0.3° |
| O14 | C13 | C15 | C03 | 179.9° | 180.0° |
| O14 | C13 | C12 | H13 | 0.1° | 0.6° |
| N07 | C06 | C05 | C12 | 21.8° | 89.9° |
| N07 | C06 | C05 | H8 | 120.4° | 120.0° |
| N07 | C06 | C05 | H9 | 120.4° | 120.0° |
| N07 | C06 | C05 | C04 | 159.5° | 90.0° |
| N07 | C06 | H8 | H9 | 118.8° | 120.0° |
| C06 | N07 | C08 | H10 | 1.0° | 0.0° |
| C13 | C12 | C05 | H13 | 180.0° | 179.5° |
| C13 | C12 | C05 | C06 | 178.9° | 179.7° |
| C13 | C12 | C05 | C04 | 0.2° | 0.2° |
| C12 | C13 | C15 | C16 | 179.4° | 179.7° |
| C12 | C13 | C15 | C03 | 0.1° | 0.6° |
| C12 | C13 | O14 | H14 | 180.0° | 90.0° |
| C05 | C12 | C13 | C15 | 0.0° | 0.5° |
| C12 | C05 | C06 | C04 | 178.7° | 179.9° |
| C12 | C05 | C04 | C03 | 0.6° | 0.1° |
| C12 | C05 | C04 | H7 | 179.4° | 180.0° |
| C12 | C05 | C06 | H8 | 142.1° | 30.1° |
| C12 | C05 | C06 | H9 | 98.6° | 150.1° |
| C13 | C15 | C16 | N17 | 33.6° | 90.3° |
| C13 | C15 | C16 | C03 | 179.3° | 179.7° |
| C13 | C15 | C16 | N18 | 147.1° | 89.7° |
| C13 | C15 | C03 | C04 | 0.5° | 0.3° |
| C13 | C15 | C03 | O02 | 180.0° | 179.7° |
| C15 | C13 | C12 | H13 | 180.0° | 180.0° |
| C15 | C13 | O14 | H14 | 0.1° | 90.6° |
| C06 | C05 | C04 | C03 | 179.2° | 180.0° |
| C06 | C05 | C04 | H7 | 0.8° | 0.1° |
| C05 | C06 | H8 | H9 | 118.9° | 120.0° |
| C06 | C05 | C12 | H13 | 1.1° | 0.2° |
| N17 | C16 | C15 | N18 | 179.4° | 180.0° |
| N17 | C16 | C15 | C03 | 145.7° | 90.0° |
| N17 | C16 | N18 | S19 | 1.0° | 0.0° |
| N17 | C16 | N18 | H16 | 179.0° | 180.0° |
| C05 | C04 | C03 | C15 | 0.7° | 0.1° |
| C05 | C04 | C03 | H7 | 180.0° | 179.9° |
| C05 | C04 | C03 | O02 | 179.8° | 180.0° |
| C04 | C05 | C06 | H8 | 39.2° | 150.0° |
| C04 | C05 | C06 | H9 | 80.1° | 30.0° |
| C04 | C05 | C12 | H13 | 179.8° | 179.7° |
| C16 | C15 | C03 | C04 | 179.8° | 180.0° |
| C16 | C15 | C03 | O02 | 0.7° | 0.1° |
| C15 | C16 | N18 | S19 | 179.6° | 180.0° |
| C15 | C16 | N17 | H15 | 179.4° | 180.0° |
| C15 | C16 | N18 | H16 | 0.4° | 0.0° |
| C03 | C15 | C16 | N18 | 33.7° | 90.0° |
| C15 | C03 | C04 | O02 | 179.5° | 179.9° |
| C15 | C03 | O02 | C01 | 169.8° | 180.0° |
| C15 | C03 | C04 | H7 | 179.3° | 180.0° |
| C27 | C28 | C23 | H24 | 120.1° | 120.0° |
| C27 | C28 | C23 | H25 | 120.1° | 120.0° |
| C28 | C27 | C26 | H22 | 120.2° | 120.0° |
| C28 | C27 | C26 | H23 | 120.2° | 120.0° |
| C27 | C28 | C23 | N22 | 178.0° | 180.0° |
| C27 | C28 | C23 | C24 | 58.6° | 60.0° |
| C28 | C27 | C26 | C25 | 54.9° | 60.0° |
| C27 | C28 | C23 | H3 | 59.4° | 60.0° |
| C28 | C27 | C26 | H20 | 175.2° | 60.0° |
| C28 | C27 | C26 | H21 | 65.5° | 179.9° |
| C28 | C27 | H22 | H23 | 119.3° | 120.0° |
| C27 | C28 | H24 | H25 | 119.7° | 120.0° |
| C23 | C28 | C27 | C26 | 56.9° | 60.0° |
| C28 | C23 | N22 | C24 | 123.5° | 120.0° |
| C28 | C23 | N22 | H3 | 117.7° | 120.0° |
| C28 | C23 | N22 | S19 | 137.7° | 95.0° |
| C28 | C23 | C24 | H3 | 117.9° | 120.0° |
| C28 | C23 | C24 | C25 | 57.0° | 59.9° |
| C28 | C23 | C24 | H1 | 63.0° | 60.0° |
| C28 | C23 | C24 | H2 | 177.2° | 180.0° |
| C28 | C23 | N22 | H17 | 101.2° | 85.0° |
| C23 | C28 | C27 | H22 | 63.3° | 180.0° |
| C23 | C28 | C27 | H23 | 177.1° | 60.0° |
| C23 | C28 | H24 | H25 | 119.7° | 120.0° |
| C16 | N18 | S19 | N22 | 76.9° | 65.0° |
| C16 | N18 | S19 | H16 | 180.0° | 180.0° |
| C16 | N18 | S19 | O21 | 52.7° | 48.5° |
| C16 | N18 | S19 | O20 | 165.5° | 178.5° |
| N18 | C16 | N17 | H15 | 0.0° | 0.0° |
| C27 | C26 | C25 | H20 | 120.3° | 120.0° |
| C27 | C26 | C25 | H21 | 120.4° | 120.0° |
| C27 | C26 | C25 | C24 | 53.7° | 60.0° |
| C27 | C26 | C25 | H18 | 66.7° | 180.0° |
| C27 | C26 | C25 | H19 | 174.0° | 59.9° |
| C27 | C26 | H20 | H21 | 119.0° | 120.0° |
| C26 | C27 | H22 | H23 | 119.2° | 119.9° |
| C26 | C27 | C28 | H24 | 63.2° | 180.0° |
| C26 | C27 | C28 | H25 | 177.0° | 60.0° |
| C04 | C03 | O02 | C01 | 10.7° | 0.1° |
| C23 | N22 | S19 | H17 | 121.1° | 180.0° |
| N22 | C23 | C24 | H3 | 119.6° | 120.0° |
| C23 | N22 | S19 | N18 | 57.3° | 65.0° |
| C23 | N22 | S19 | O21 | 174.4° | 178.6° |
| C23 | N22 | S19 | O20 | 61.1° | 48.5° |
| N22 | C23 | C24 | C25 | 179.6° | 180.0° |
| N22 | C23 | C24 | H1 | 59.5° | 60.0° |
| N22 | C23 | C24 | H2 | 60.3° | 60.0° |
| N22 | C23 | C28 | H24 | 61.9° | 60.0° |
| N22 | C23 | C28 | H25 | 57.9° | 60.0° |
| S19 | N22 | C23 | C24 | 98.8° | 145.0° |
| N22 | S19 | N18 | O21 | 129.6° | 113.5° |
| N22 | S19 | N18 | O20 | 117.6° | 113.5° |
| N22 | S19 | O21 | O20 | 117.5° | 123.0° |
| S19 | N22 | C23 | H3 | 20.0° | 25.0° |
| N22 | S19 | N18 | H16 | 103.1° | 115.0° |
| C03 | O02 | C01 | H4 | 180.0° | 59.9° |
| C03 | O02 | C01 | H5 | 60.0° | 180.0° |
| C03 | O02 | C01 | H6 | 60.0° | 60.0° |
| O02 | C03 | C04 | H7 | 0.2° | 0.1° |
| C23 | C24 | C25 | C26 | 54.4° | 59.9° |
| C23 | C24 | C25 | H1 | 120.1° | 120.0° |
| C23 | C24 | C25 | H2 | 120.1° | 120.1° |
| C23 | C24 | H1 | H2 | 119.7° | 120.1° |
| C24 | C23 | N22 | H17 | 22.3° | 35.0° |
| C23 | C24 | C25 | H18 | 65.9° | 180.0° |
| C23 | C24 | C25 | H19 | 174.8° | 60.0° |
| C24 | C23 | C28 | H24 | 61.6° | 180.0° |
| C24 | C23 | C28 | H25 | 178.6° | 60.1° |
| C26 | C25 | C24 | H18 | 120.4° | 120.1° |
| C26 | C25 | C24 | H19 | 120.4° | 119.9° |
| C26 | C25 | C24 | H1 | 65.7° | 60.1° |
| C26 | C25 | C24 | H2 | 174.6° | 180.0° |
| C26 | C25 | H18 | H19 | 118.9° | 120.0° |
| C25 | C26 | H20 | H21 | 119.0° | 120.0° |
| C25 | C26 | C27 | H22 | 65.4° | 180.0° |
| C25 | C26 | C27 | H23 | 175.1° | 60.0° |
| N18 | S19 | O21 | O20 | 117.9° | 122.9° |
| N18 | S19 | N22 | H17 | 178.4° | 115.0° |
| O21 | S19 | N18 | H16 | 127.3° | 131.5° |
| O21 | S19 | N22 | H17 | 53.3° | 1.4° |
| O20 | S19 | N18 | H16 | 14.5° | 1.4° |
| O20 | S19 | N22 | H17 | 60.0° | 131.5° |
| O02 | C01 | H4 | H5 | 120.0° | 120.1° |
| O02 | C01 | H4 | H6 | 120.0° | 119.9° |
| O02 | C01 | H5 | H6 | 120.0° | 120.1° |
| C25 | C24 | H1 | H2 | 119.6° | 119.9° |
| C25 | C24 | C23 | H3 | 60.8° | 60.0° |
| C24 | C25 | H18 | H19 | 118.9° | 120.0° |
| C24 | C25 | C26 | H20 | 174.0° | 60.0° |
| C24 | C25 | C26 | H21 | 66.7° | 179.9° |
| H1 | C24 | C23 | H3 | 179.1° | 180.0° |
| H1 | C24 | C25 | H18 | 173.9° | 60.0° |
| H1 | C24 | C25 | H19 | 54.7° | 180.0° |
| H2 | C24 | C23 | H3 | 59.3° | 60.0° |
| H2 | C24 | C25 | H18 | 54.2° | 59.9° |
| H2 | C24 | C25 | H19 | 65.1° | 60.1° |
| H3 | C23 | N22 | H17 | 141.1° | 155.0° |
| H3 | C23 | C28 | H24 | 179.5° | 60.1° |
| H3 | C23 | C28 | H25 | 60.7° | 180.0° |
| H4 | C01 | H5 | H6 | 120.0° | 119.9° |
| H10 | C08 | C09 | H11 | 0.1° | 0.3° |
| H11 | C09 | C10 | H12 | 0.4° | 0.2° |
| H18 | C25 | C26 | H20 | 53.6° | 60.0° |
| H18 | C25 | C26 | H21 | 173.0° | 60.0° |
| H19 | C25 | C26 | H20 | 65.7° | 179.9° |
| H19 | C25 | C26 | H21 | 53.7° | 60.0° |
| H20 | C26 | C27 | H22 | 54.9° | 60.0° |
| H20 | C26 | C27 | H23 | 64.6° | NaN° |
| H21 | C26 | C27 | H22 | 174.3° | 60.0° |
| H21 | C26 | C27 | H23 | 54.7° | 59.9° |
| H22 | C27 | C28 | H24 | 176.6° | 60.0° |
| H22 | C27 | C28 | H25 | 56.8° | 60.0° |
| H23 | C27 | C28 | H24 | 57.1° | 60.1° |
| H23 | C27 | C28 | H25 | 62.8° | 180.0° |
