A1BYU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| O1 | C2 | sing | 1.36Å | 1.36Å | |
| C2 | C3 | doub | 1.38Å | 1.37Å | Aromatic |
| C2 | C16 | sing | 1.41Å | 1.43Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.41Å | Aromatic |
| N3 | C16 | doub | 1.34Å | 1.37Å | Aromatic |
| N3 | C15 | sing | 1.31Å | 1.32Å | Aromatic |
| C16 | C6 | sing | 1.42Å | 1.42Å | Aromatic |
| C4 | C5 | doub | 1.36Å | 1.36Å | Aromatic |
| C15 | N2 | doub | 1.32Å | 1.35Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.42Å | Aromatic |
| C6 | C7 | doub | 1.42Å | 1.42Å | Aromatic |
| N2 | C7 | sing | 1.33Å | 1.34Å | Aromatic |
| C7 | N1 | sing | 1.38Å | 1.39Å | |
| C14 | N1 | sing | 1.47Å | 1.46Å | |
| C14 | C13 | sing | 1.53Å | 1.52Å | |
| N1 | C8 | sing | 1.47Å | 1.47Å | |
| C13 | C10 | sing | 1.53Å | 1.53Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| O2 | P1 | doub | 1.48Å | 1.52Å | |
| C10 | C9 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | P1 | sing | 1.82Å | 1.83Å | |
| O4 | P1 | sing | 1.61Å | 1.52Å | |
| P1 | O3 | sing | 1.61Å | 1.52Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.08Å | 1.08Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| O3 | H16 | sing | 0.97Å | 0.95Å | |
| O4 | H17 | sing | 0.97Å | 0.95Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å | |
| C15 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | C2 | 118.0° | 117.0° |
| O1 | C1 | H6 | 109.5° | 109.4° |
| O1 | C1 | H7 | 109.5° | 109.5° |
| O1 | C1 | H8 | 109.5° | 109.4° |
| O1 | C2 | C3 | 125.1° | 120.3° |
| O1 | C2 | C16 | 114.7° | 120.3° |
| C3 | C2 | C16 | 120.1° | 119.4° |
| C2 | C3 | C4 | 120.4° | 120.8° |
| C2 | C3 | H13 | 119.8° | 119.6° |
| C2 | C16 | N3 | 120.4° | 122.0° |
| C2 | C16 | C6 | 118.9° | 119.3° |
| C3 | C4 | C5 | 121.1° | 121.0° |
| C3 | C4 | H1 | 119.5° | 119.6° |
| C4 | C3 | H13 | 119.8° | 119.6° |
| C16 | N3 | C15 | 116.9° | 120.5° |
| N3 | C16 | C6 | 120.7° | 118.7° |
| N3 | C15 | N2 | 127.2° | 122.9° |
| N3 | C15 | H22 | 116.4° | 118.5° |
| C16 | C6 | C5 | 119.0° | 119.8° |
| C16 | C6 | C7 | 117.3° | 118.2° |
| C4 | C5 | C6 | 120.4° | 119.8° |
| C5 | C4 | H1 | 119.5° | 119.5° |
| C4 | C5 | H2 | 119.8° | 120.1° |
| C15 | N2 | C7 | 117.5° | 121.5° |
| N2 | C15 | H22 | 116.4° | 118.6° |
| C5 | C6 | C7 | 123.6° | 122.0° |
| C6 | C5 | H2 | 119.8° | 120.2° |
| C6 | C7 | N2 | 120.4° | 118.2° |
| C6 | C7 | N1 | 121.6° | 120.9° |
| N2 | C7 | N1 | 118.0° | 120.9° |
| C7 | N1 | C14 | 119.7° | 111.0° |
| C7 | N1 | C8 | 124.2° | 111.0° |
| N1 | C14 | C13 | 109.7° | 109.5° |
| C14 | N1 | C8 | 116.1° | 111.2° |
| N1 | C14 | H20 | 109.4° | 109.5° |
| N1 | C14 | H21 | 109.4° | 109.5° |
| C14 | C13 | C10 | 112.5° | 109.3° |
| C14 | C13 | H18 | 108.7° | 109.5° |
| C14 | C13 | H19 | 108.7° | 109.5° |
| C13 | C14 | H20 | 109.4° | 109.4° |
| C13 | C14 | H21 | 109.4° | 109.5° |
| N1 | C8 | C9 | 110.8° | 109.5° |
| N1 | C8 | H3 | 109.2° | 109.5° |
| N1 | C8 | H4 | 109.2° | 109.5° |
| C13 | C10 | C9 | 110.0° | 109.1° |
| C13 | C10 | C11 | 111.2° | 109.5° |
| C13 | C10 | H5 | 107.8° | 109.5° |
| C10 | C13 | H18 | 108.7° | 109.5° |
| C10 | C13 | H19 | 108.7° | 109.5° |
| C8 | C9 | C10 | 113.3° | 109.3° |
| C9 | C8 | H3 | 109.1° | 109.4° |
| C9 | C8 | H4 | 109.1° | 109.4° |
| C8 | C9 | H14 | 108.5° | 109.5° |
| C8 | C9 | H15 | 108.5° | 109.5° |
| O2 | P1 | C12 | 107.5° | 109.5° |
| O2 | P1 | O4 | 111.5° | 109.5° |
| O2 | P1 | O3 | 111.6° | 109.5° |
| C9 | C10 | C11 | 112.2° | 109.5° |
| C9 | C10 | H5 | 107.8° | 109.6° |
| C10 | C9 | H14 | 108.5° | 109.5° |
| C10 | C9 | H15 | 108.5° | 109.5° |
| C10 | C11 | C12 | 115.5° | 109.5° |
| C11 | C10 | H5 | 107.8° | 109.5° |
| C10 | C11 | H9 | 108.0° | 109.5° |
| C10 | C11 | H10 | 107.9° | 109.4° |
| C11 | C12 | P1 | 114.2° | 109.5° |
| C12 | C11 | H9 | 107.9° | 109.4° |
| C12 | C11 | H10 | 107.9° | 109.5° |
| C11 | C12 | H11 | 108.3° | 109.4° |
| C11 | C12 | H12 | 108.3° | 109.5° |
| C12 | P1 | O4 | 107.6° | 109.5° |
| C12 | P1 | O3 | 107.1° | 109.5° |
| P1 | C12 | H11 | 108.3° | 109.5° |
| P1 | C12 | H12 | 108.3° | 109.5° |
| O4 | P1 | O3 | 111.3° | 109.5° |
| P1 | O4 | H17 | 109.5° | 114.0° |
| P1 | O3 | H16 | 109.5° | 114.0° |
| H3 | C8 | H4 | 109.5° | 109.4° |
| H6 | C1 | H7 | 109.4° | 109.4° |
| H6 | C1 | H8 | 109.5° | 109.5° |
| H7 | C1 | H8 | 109.5° | 109.5° |
| H9 | C11 | H10 | 109.5° | 109.5° |
| H11 | C12 | H12 | 109.4° | 109.4° |
| H14 | C9 | H15 | 109.5° | 109.6° |
| H18 | C13 | H19 | 109.5° | 109.5° |
| H20 | C14 | H21 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O1 | C2 | C3 | 16.0° | 0.0° |
| C1 | O1 | C2 | C16 | 164.1° | 179.9° |
| O1 | C1 | H6 | H7 | 120.0° | 120.0° |
| O1 | C1 | H6 | H8 | 120.0° | 120.0° |
| O1 | C1 | H7 | H8 | 120.0° | 120.0° |
| O1 | C2 | C3 | C16 | 179.9° | 179.9° |
| O1 | C2 | C3 | C4 | 179.9° | 180.0° |
| O1 | C2 | C16 | N3 | 0.1° | 0.1° |
| O1 | C2 | C16 | C6 | 179.9° | 179.9° |
| C2 | O1 | C1 | H6 | 180.0° | 180.0° |
| C2 | O1 | C1 | H7 | 60.0° | 60.0° |
| C2 | O1 | C1 | H8 | 60.0° | 60.1° |
| O1 | C2 | C3 | H13 | 0.1° | 0.1° |
| C2 | C3 | C4 | H13 | 180.0° | 179.9° |
| C3 | C2 | C16 | N3 | 179.9° | 180.0° |
| C3 | C2 | C16 | C6 | 0.1° | 0.0° |
| C2 | C3 | C4 | C5 | 0.3° | 0.1° |
| C2 | C3 | C4 | H1 | 179.7° | 180.0° |
| C16 | C2 | C3 | C4 | 0.2° | 0.1° |
| C2 | C16 | N3 | C6 | 179.8° | 180.0° |
| C2 | C16 | N3 | C15 | 179.6° | 179.9° |
| C2 | C16 | C6 | C5 | 0.3° | 0.0° |
| C2 | C16 | C6 | C7 | 179.7° | 180.0° |
| C16 | C2 | C3 | H13 | 179.8° | 180.0° |
| C3 | C4 | C5 | H1 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.1° |
| C3 | C4 | C5 | H2 | 179.9° | 179.9° |
| C16 | N3 | C15 | N2 | 0.4° | 0.1° |
| N3 | C16 | C6 | C5 | 179.9° | 180.0° |
| N3 | C16 | C6 | C7 | 0.5° | 0.0° |
| C16 | N3 | C15 | H22 | 179.6° | 179.9° |
| C15 | N3 | C16 | C6 | 0.2° | 0.0° |
| N3 | C15 | N2 | H22 | 180.0° | 179.9° |
| N3 | C15 | N2 | C7 | 0.1° | 0.1° |
| C16 | C6 | C5 | C4 | 0.2° | 0.0° |
| C16 | C6 | C5 | C7 | 179.4° | 180.0° |
| C16 | C6 | C7 | N2 | 1.0° | 0.0° |
| C16 | C6 | C7 | N1 | 179.0° | 180.0° |
| C16 | C6 | C5 | H2 | 179.8° | 179.9° |
| C4 | C5 | C6 | H2 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 179.6° | 180.0° |
| C5 | C4 | C3 | H13 | 179.7° | 180.0° |
| C15 | N2 | C7 | C6 | 0.9° | 0.1° |
| C15 | N2 | C7 | N1 | 178.9° | 180.0° |
| C5 | C6 | C7 | N2 | 179.5° | 180.0° |
| C5 | C6 | C7 | N1 | 1.6° | 0.0° |
| C6 | C5 | C4 | H1 | 179.9° | 180.0° |
| C6 | C7 | N2 | N1 | 178.0° | 179.9° |
| C6 | C7 | N1 | C14 | 77.1° | 117.9° |
| C6 | C7 | N1 | C8 | 102.6° | 117.9° |
| C7 | C6 | C5 | H2 | 0.4° | 0.1° |
| N2 | C7 | N1 | C14 | 100.8° | 62.1° |
| N2 | C7 | N1 | C8 | 79.4° | 62.1° |
| C7 | N2 | C15 | H22 | 179.9° | 180.0° |
| C7 | N1 | C14 | C8 | 179.7° | 124.1° |
| C7 | N1 | C14 | C13 | 135.8° | 174.2° |
| C7 | N1 | C8 | C9 | 166.9° | 174.2° |
| C7 | N1 | C8 | H3 | 46.7° | 54.2° |
| C7 | N1 | C8 | H4 | 73.0° | 65.8° |
| C7 | N1 | C14 | H20 | 15.7° | 65.8° |
| C7 | N1 | C14 | H21 | 104.2° | 54.1° |
| N1 | C14 | C13 | H20 | 120.0° | 120.0° |
| N1 | C14 | C13 | H21 | 120.0° | 120.1° |
| N1 | C14 | C13 | C10 | 62.0° | 59.2° |
| C14 | N1 | C8 | C9 | 13.4° | 61.8° |
| C14 | N1 | C8 | H3 | 133.6° | 178.2° |
| C14 | N1 | C8 | H4 | 106.8° | 58.3° |
| N1 | C14 | C13 | H18 | 58.4° | 60.8° |
| N1 | C14 | C13 | H19 | 177.5° | 179.1° |
| N1 | C14 | H20 | H21 | 119.9° | 120.0° |
| C13 | C14 | N1 | C8 | 44.0° | 61.7° |
| C14 | C13 | C10 | H18 | 120.4° | 119.9° |
| C14 | C13 | C10 | H19 | 120.4° | 119.9° |
| C14 | C13 | C10 | C9 | 19.1° | 57.7° |
| C14 | C13 | C10 | C11 | 105.8° | 177.6° |
| C14 | C13 | C10 | H5 | 136.3° | 62.3° |
| C14 | C13 | H18 | H19 | 118.6° | 120.1° |
| C13 | C14 | H20 | H21 | 119.9° | 119.9° |
| N1 | C8 | C9 | H3 | 120.2° | 120.0° |
| N1 | C8 | C9 | H4 | 120.2° | 120.0° |
| N1 | C8 | C9 | C10 | 57.7° | 59.2° |
| N1 | C8 | H3 | H4 | 119.4° | 120.0° |
| N1 | C8 | C9 | H14 | 62.9° | 60.7° |
| N1 | C8 | C9 | H15 | 178.2° | 179.1° |
| C8 | N1 | C14 | H20 | 164.0° | 58.3° |
| C8 | N1 | C14 | H21 | 76.0° | 178.2° |
| C13 | C10 | C9 | C8 | 39.0° | 57.7° |
| C13 | C10 | C9 | C11 | 124.3° | 119.9° |
| C13 | C10 | C9 | H5 | 117.2° | 119.9° |
| C13 | C10 | C11 | H5 | 117.9° | 120.1° |
| C13 | C10 | C11 | C12 | 75.3° | 65.3° |
| C13 | C10 | C11 | H9 | 45.5° | 54.7° |
| C13 | C10 | C11 | H10 | 163.8° | 174.7° |
| C13 | C10 | C9 | H14 | 81.6° | 62.3° |
| C13 | C10 | C9 | H15 | 159.6° | 177.6° |
| C10 | C13 | H18 | H19 | 118.6° | 120.1° |
| C10 | C13 | C14 | H20 | 177.9° | 60.8° |
| C10 | C13 | C14 | H21 | 58.0° | 179.2° |
| C8 | C9 | C10 | H14 | 120.6° | 120.0° |
| C8 | C9 | C10 | H15 | 120.6° | 119.9° |
| C8 | C9 | C10 | C11 | 163.3° | 177.5° |
| C9 | C8 | H3 | H4 | 119.4° | 119.9° |
| C8 | C9 | C10 | H5 | 78.2° | 62.3° |
| C8 | C9 | H14 | H15 | 118.3° | 120.1° |
| O2 | P1 | C12 | C11 | 123.9° | 55.0° |
| O2 | P1 | C12 | O4 | 120.2° | 120.0° |
| O2 | P1 | C12 | O3 | 120.0° | 120.0° |
| O2 | P1 | O4 | O3 | 125.3° | 120.0° |
| O2 | P1 | C12 | H11 | 115.4° | 65.0° |
| O2 | P1 | C12 | H12 | 3.1° | 175.0° |
| O2 | P1 | O3 | H16 | 0.0° | 60.0° |
| O2 | P1 | O4 | H17 | 0.0° | 179.9° |
| C9 | C10 | C11 | H5 | 118.4° | 120.2° |
| C9 | C10 | C11 | C12 | 161.0° | 175.0° |
| C10 | C9 | C8 | H3 | 177.9° | 179.2° |
| C10 | C9 | C8 | H4 | 62.5° | 60.8° |
| C9 | C10 | C11 | H9 | 78.1° | 65.0° |
| C9 | C10 | C11 | H10 | 40.2° | 55.0° |
| C10 | C9 | H14 | H15 | 118.2° | 120.1° |
| C9 | C10 | C13 | H18 | 101.4° | 62.2° |
| C9 | C10 | C13 | H19 | 139.5° | 177.6° |
| C10 | C11 | C12 | H9 | 120.9° | 120.0° |
| C10 | C11 | C12 | H10 | 120.9° | 120.0° |
| C10 | C11 | C12 | P1 | 152.2° | 180.0° |
| C10 | C11 | H9 | H10 | 117.3° | 120.0° |
| C10 | C11 | C12 | H11 | 87.1° | 60.0° |
| C10 | C11 | C12 | H12 | 31.4° | 59.9° |
| C11 | C10 | C9 | H14 | 42.7° | 57.6° |
| C11 | C10 | C9 | H15 | 76.1° | 62.6° |
| C11 | C10 | C13 | H18 | 133.8° | 57.6° |
| C11 | C10 | C13 | H19 | 14.6° | 62.5° |
| C11 | C12 | P1 | H11 | 120.7° | 120.0° |
| C11 | C12 | P1 | H12 | 120.7° | 120.0° |
| C11 | C12 | P1 | O4 | 3.6° | 65.0° |
| C11 | C12 | P1 | O3 | 116.1° | 175.0° |
| C12 | C11 | C10 | H5 | 42.6° | 54.8° |
| C12 | C11 | H9 | H10 | 117.3° | 120.0° |
| C11 | C12 | H11 | H12 | 117.9° | 119.9° |
| C12 | P1 | O4 | O3 | 117.0° | 120.0° |
| P1 | C12 | C11 | H9 | 31.3° | 60.0° |
| P1 | C12 | C11 | H10 | 87.0° | 60.0° |
| P1 | C12 | H11 | H12 | 117.8° | 120.0° |
| C12 | P1 | O3 | H16 | 117.4° | 180.0° |
| C12 | P1 | O4 | H17 | 117.6° | 60.0° |
| O4 | P1 | C12 | H11 | 124.4° | 175.0° |
| O4 | P1 | C12 | H12 | 117.1° | 55.0° |
| O4 | P1 | O3 | H16 | 125.3° | 60.0° |
| O3 | P1 | C12 | H11 | 4.6° | 55.0° |
| O3 | P1 | C12 | H12 | 123.2° | 65.0° |
| O3 | P1 | O4 | H17 | 125.3° | 59.9° |
| H1 | C4 | C5 | H2 | 0.1° | 0.1° |
| H1 | C4 | C3 | H13 | 0.2° | 0.1° |
| H3 | C8 | C9 | H14 | 57.3° | 59.3° |
| H3 | C8 | C9 | H15 | 61.6° | 60.9° |
| H4 | C8 | C9 | H14 | 176.9° | 179.2° |
| H4 | C8 | C9 | H15 | 58.0° | 59.1° |
| H5 | C10 | C11 | H9 | 163.5° | 174.8° |
| H5 | C10 | C11 | H10 | 78.3° | 65.2° |
| H5 | C10 | C9 | H14 | 161.2° | 177.8° |
| H5 | C10 | C9 | H15 | 42.3° | 57.6° |
| H5 | C10 | C13 | H18 | 15.8° | 177.8° |
| H5 | C10 | C13 | H19 | 103.3° | 57.6° |
| H6 | C1 | H7 | H8 | 120.0° | 120.0° |
| H9 | C11 | C12 | H11 | 152.0° | 180.0° |
| H9 | C11 | C12 | H12 | 89.5° | 60.1° |
| H10 | C11 | C12 | H11 | 33.7° | 60.0° |
| H10 | C11 | C12 | H12 | 152.3° | 179.9° |
| H18 | C13 | C14 | H20 | 61.6° | 179.2° |
| H18 | C13 | C14 | H21 | 178.4° | 59.3° |
| H19 | C13 | C14 | H20 | 57.5° | 59.1° |
| H19 | C13 | C14 | H21 | 62.4° | 60.8° |
