GJA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O16 | C15 | doub | 1.22Å | 1.19Å | |
| C4 | C5 | doub | 1.37Å | 1.37Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.42Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C26 | C25 | doub | 1.33Å | 1.33Å | |
| O24 | C23 | doub | 1.22Å | 1.23Å | |
| C15 | C3 | sing | 1.47Å | 1.47Å | |
| C15 | N17 | sing | 1.35Å | 1.35Å | |
| C3 | C2 | doub | 1.40Å | 1.41Å | Aromatic |
| C20 | C19 | sing | 1.54Å | 1.56Å | |
| C20 | N7 | sing | 1.49Å | 1.48Å | |
| C23 | C25 | sing | 1.47Å | 1.48Å | |
| C23 | N21 | sing | 1.35Å | 1.36Å | |
| C6 | N7 | sing | 1.38Å | 1.39Å | |
| C6 | N1 | doub | 1.33Å | 1.33Å | Aromatic |
| C19 | N21 | sing | 1.47Å | 1.46Å | |
| C19 | C22 | sing | 1.54Å | 1.56Å | |
| N7 | C18 | sing | 1.49Å | 1.48Å | |
| C2 | N1 | sing | 1.32Å | 1.32Å | Aromatic |
| C2 | O8 | sing | 1.35Å | 1.35Å | |
| O8 | C9 | sing | 1.36Å | 1.37Å | |
| C18 | C22 | sing | 1.54Å | 1.54Å | |
| C9 | C10 | doub | 1.39Å | 1.41Å | Aromatic |
| C9 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | O27 | sing | 1.36Å | 1.39Å | |
| C33 | C32 | doub | 1.38Å | 1.39Å | Aromatic |
| C33 | C28 | sing | 1.39Å | 1.41Å | Aromatic |
| O27 | C28 | sing | 1.36Å | 1.39Å | |
| C32 | C31 | sing | 1.38Å | 1.40Å | Aromatic |
| C28 | C29 | doub | 1.39Å | 1.40Å | Aromatic |
| C31 | C30 | doub | 1.38Å | 1.40Å | Aromatic |
| C29 | C30 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H4 | sing | 1.08Å | 1.08Å | |
| C19 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C30 | H10 | sing | 1.08Å | 1.08Å | |
| C31 | H11 | sing | 1.08Å | 1.08Å | |
| C32 | H12 | sing | 1.08Å | 1.08Å | |
| C33 | H13 | sing | 1.08Å | 1.08Å | |
| C4 | H14 | sing | 1.08Å | 1.08Å | |
| C5 | H15 | sing | 1.08Å | 1.08Å | |
| N17 | H16 | sing | 0.97Å | 1.00Å | |
| N17 | H17 | sing | 0.97Å | 1.00Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| N21 | H20 | sing | 0.97Å | 1.00Å | |
| C25 | H21 | sing | 1.08Å | 1.08Å | |
| C26 | H22 | sing | 1.08Å | 1.08Å | |
| C26 | H23 | sing | 1.08Å | 1.08Å | |
| C29 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O16 | C15 | C3 | 118.8° | 120.0° |
| O16 | C15 | N17 | 118.7° | 120.0° |
| C5 | C4 | C3 | 119.2° | 118.6° |
| C4 | C5 | C6 | 118.2° | 119.5° |
| C5 | C4 | H14 | 120.4° | 120.7° |
| C4 | C5 | H15 | 120.9° | 120.2° |
| C4 | C3 | C15 | 120.4° | 120.5° |
| C4 | C3 | C2 | 119.2° | 118.9° |
| C3 | C4 | H14 | 120.4° | 120.7° |
| C5 | C6 | N7 | 120.3° | 119.4° |
| C5 | C6 | N1 | 121.7° | 121.0° |
| C6 | C5 | H15 | 120.9° | 120.3° |
| C26 | C25 | C23 | 121.2° | 120.0° |
| C26 | C25 | H21 | 119.4° | 120.1° |
| C25 | C26 | H22 | 120.0° | 120.1° |
| C25 | C26 | H23 | 120.0° | 120.0° |
| O24 | C23 | C25 | 119.8° | 119.9° |
| O24 | C23 | N21 | 120.0° | 120.0° |
| C3 | C15 | N17 | 122.4° | 120.0° |
| C15 | C3 | C2 | 120.4° | 120.5° |
| C15 | N17 | H16 | 120.0° | 120.0° |
| C15 | N17 | H17 | 120.0° | 120.0° |
| C3 | C2 | N1 | 119.8° | 120.4° |
| C3 | C2 | O8 | 117.4° | 119.8° |
| C19 | C20 | N7 | 102.4° | 104.6° |
| C20 | C19 | N21 | 112.5° | 110.3° |
| C20 | C19 | C22 | 104.8° | 105.1° |
| C20 | C19 | H5 | 109.9° | 110.4° |
| C19 | C20 | H6 | 111.2° | 110.4° |
| C19 | C20 | H7 | 111.2° | 110.4° |
| C20 | N7 | C6 | 118.4° | 111.0° |
| C20 | N7 | C18 | 106.9° | 104.2° |
| N7 | C20 | H6 | 111.2° | 110.4° |
| N7 | C20 | H7 | 111.2° | 110.4° |
| C25 | C23 | N21 | 120.3° | 120.0° |
| C23 | C25 | H21 | 119.4° | 119.9° |
| C23 | N21 | C19 | 121.3° | 120.0° |
| C23 | N21 | H20 | 119.4° | 120.0° |
| N7 | C6 | N1 | 117.8° | 119.5° |
| C6 | N7 | C18 | 116.8° | 111.0° |
| C6 | N1 | C2 | 121.7° | 121.6° |
| N21 | C19 | C22 | 108.1° | 110.3° |
| N21 | C19 | H5 | 111.3° | 110.3° |
| C19 | N21 | H20 | 119.3° | 120.0° |
| C19 | C22 | C18 | 103.7° | 105.0° |
| C22 | C19 | H5 | 110.0° | 110.3° |
| C19 | C22 | H8 | 110.9° | 110.3° |
| C19 | C22 | H9 | 110.9° | 110.3° |
| N7 | C18 | C22 | 98.4° | 104.6° |
| N7 | C18 | H18 | 112.2° | 110.4° |
| N7 | C18 | H19 | 112.1° | 110.4° |
| N1 | C2 | O8 | 122.7° | 119.9° |
| C2 | O8 | C9 | 127.1° | 117.9° |
| O8 | C9 | C10 | 123.8° | 120.0° |
| O8 | C9 | C14 | 116.3° | 120.0° |
| C18 | C22 | H8 | 110.9° | 110.4° |
| C18 | C22 | H9 | 110.9° | 110.4° |
| C22 | C18 | H18 | 112.2° | 110.4° |
| C22 | C18 | H19 | 112.1° | 110.4° |
| C10 | C9 | C14 | 119.8° | 120.0° |
| C9 | C10 | C11 | 118.8° | 120.0° |
| C9 | C10 | H1 | 120.6° | 120.0° |
| C9 | C14 | C13 | 120.3° | 120.0° |
| C9 | C14 | H4 | 119.9° | 120.0° |
| C10 | C11 | C12 | 121.6° | 120.0° |
| C11 | C10 | H1 | 120.6° | 120.0° |
| C10 | C11 | H2 | 119.2° | 120.0° |
| C14 | C13 | C12 | 120.2° | 120.0° |
| C14 | C13 | H3 | 119.9° | 120.0° |
| C13 | C14 | H4 | 119.8° | 120.0° |
| C11 | C12 | C13 | 119.3° | 120.0° |
| C11 | C12 | O27 | 121.7° | 120.0° |
| C12 | C11 | H2 | 119.2° | 120.0° |
| C13 | C12 | O27 | 119.0° | 120.0° |
| C12 | C13 | H3 | 119.9° | 120.0° |
| C12 | O27 | C28 | 116.8° | 118.0° |
| C32 | C33 | C28 | 121.8° | 119.9° |
| C33 | C32 | C31 | 118.6° | 120.0° |
| C33 | C32 | H12 | 120.7° | 120.0° |
| C32 | C33 | H13 | 119.1° | 120.0° |
| C33 | C28 | O27 | 120.1° | 120.1° |
| C33 | C28 | C29 | 118.9° | 119.9° |
| C28 | C33 | H13 | 119.1° | 120.1° |
| O27 | C28 | C29 | 121.0° | 120.0° |
| C32 | C31 | C30 | 121.0° | 120.1° |
| C32 | C31 | H11 | 119.5° | 120.0° |
| C31 | C32 | H12 | 120.7° | 120.0° |
| C28 | C29 | C30 | 120.4° | 119.9° |
| C28 | C29 | H24 | 119.8° | 120.0° |
| C31 | C30 | C29 | 119.4° | 120.0° |
| C31 | C30 | H10 | 120.3° | 120.0° |
| C30 | C31 | H11 | 119.5° | 119.9° |
| C29 | C30 | H10 | 120.3° | 120.0° |
| C30 | C29 | H24 | 119.8° | 120.0° |
| H6 | C20 | H7 | 109.5° | 110.4° |
| H8 | C22 | H9 | 109.4° | 110.3° |
| H16 | N17 | H17 | 120.0° | 120.0° |
| H18 | C18 | H19 | 109.5° | 110.4° |
| H22 | C26 | H23 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O16 | C15 | C3 | C4 | 18.8° | 180.0° |
| O16 | C15 | C3 | N17 | 175.8° | 180.0° |
| O16 | C15 | C3 | C2 | 163.3° | 0.0° |
| O16 | C15 | N17 | H16 | 0.0° | 180.0° |
| O16 | C15 | N17 | H17 | 180.0° | 0.0° |
| C5 | C4 | C3 | H14 | 180.0° | 179.8° |
| C4 | C5 | C6 | H15 | 180.0° | 179.8° |
| C5 | C4 | C3 | C15 | 177.1° | 180.0° |
| C5 | C4 | C3 | C2 | 0.9° | 0.0° |
| C4 | C5 | C6 | N7 | 177.8° | 180.0° |
| C4 | C5 | C6 | N1 | 2.5° | 0.5° |
| C3 | C4 | C5 | C6 | 0.3° | 0.2° |
| C4 | C3 | C15 | C2 | 177.9° | 180.0° |
| C4 | C3 | C15 | N17 | 157.1° | 0.0° |
| C4 | C3 | C2 | N1 | 0.1° | 0.0° |
| C4 | C3 | C2 | O8 | 178.2° | 179.7° |
| C3 | C4 | C5 | H15 | 179.7° | 180.0° |
| C5 | C6 | N7 | C20 | 30.1° | 174.6° |
| C5 | C6 | N7 | N1 | 175.5° | 179.5° |
| C5 | C6 | N7 | C18 | 160.2° | 70.0° |
| C5 | C6 | N1 | C2 | 3.6° | 0.5° |
| C6 | C5 | C4 | H14 | 179.7° | 180.0° |
| C26 | C25 | C23 | O24 | 85.1° | 0.0° |
| C26 | C25 | C23 | H21 | 180.0° | 180.0° |
| C26 | C25 | C23 | N21 | 95.7° | 180.0° |
| C25 | C26 | H22 | H23 | 180.0° | 179.9° |
| O24 | C23 | C25 | N21 | 179.2° | 180.0° |
| O24 | C23 | N21 | C19 | 0.9° | 0.0° |
| O24 | C23 | N21 | H20 | 179.1° | 180.0° |
| O24 | C23 | C25 | H21 | 94.9° | 180.0° |
| C15 | C3 | C2 | N1 | 178.1° | 180.0° |
| C15 | C3 | C2 | O8 | 3.9° | 0.2° |
| C15 | C3 | C4 | H14 | 2.9° | 0.2° |
| C3 | C15 | N17 | H16 | 175.8° | 0.0° |
| C3 | C15 | N17 | H17 | 4.2° | 180.0° |
| N17 | C15 | C3 | C2 | 20.8° | 180.0° |
| C15 | N17 | H16 | H17 | 180.0° | 179.9° |
| C3 | C2 | N1 | C6 | 2.4° | 0.2° |
| C3 | C2 | N1 | O8 | 178.0° | 179.8° |
| C3 | C2 | O8 | C9 | 168.4° | 175.0° |
| C2 | C3 | C4 | H14 | 179.1° | 179.7° |
| C19 | C20 | N7 | H6 | 118.9° | 118.8° |
| C19 | C20 | N7 | H7 | 118.9° | 118.8° |
| C20 | C19 | N21 | C23 | 101.3° | 157.9° |
| C19 | C20 | N7 | C6 | 171.1° | 159.0° |
| C20 | C19 | N21 | C22 | 115.3° | 115.6° |
| C20 | C19 | N21 | H5 | 123.8° | 122.2° |
| C20 | C19 | C22 | H5 | 118.1° | 119.0° |
| C19 | C20 | N7 | C18 | 36.6° | 39.5° |
| C20 | C19 | C22 | C18 | 20.8° | 0.0° |
| C19 | C20 | H6 | H7 | 123.3° | 122.4° |
| C20 | C19 | C22 | H8 | 98.2° | 118.9° |
| C20 | C19 | C22 | H9 | 139.9° | 119.0° |
| C20 | C19 | N21 | H20 | 78.7° | 22.1° |
| C20 | N7 | C6 | C18 | 130.1° | 115.4° |
| C20 | N7 | C6 | N1 | 154.5° | 4.8° |
| N7 | C20 | C19 | N21 | 125.6° | 142.8° |
| N7 | C20 | C19 | C22 | 8.4° | 23.9° |
| C20 | N7 | C18 | C22 | 49.5° | 39.5° |
| N7 | C20 | C19 | H5 | 109.8° | 95.1° |
| N7 | C20 | H6 | H7 | 123.3° | 122.4° |
| C20 | N7 | C18 | H18 | 68.7° | 158.3° |
| C20 | N7 | C18 | H19 | 167.7° | 79.3° |
| C25 | C23 | N21 | C19 | 178.3° | 180.0° |
| C25 | C23 | N21 | H20 | 1.7° | 0.1° |
| C23 | C25 | C26 | H22 | 180.0° | 0.0° |
| C23 | C25 | C26 | H23 | 0.0° | 180.0° |
| C23 | N21 | C19 | H20 | 180.0° | 179.9° |
| C23 | N21 | C19 | C22 | 143.4° | 86.4° |
| C23 | N21 | C19 | H5 | 22.5° | 35.7° |
| N21 | C23 | C25 | H21 | 84.3° | 0.0° |
| N7 | C6 | N1 | C2 | 179.0° | 180.0° |
| C6 | N7 | C18 | C22 | 175.1° | 159.0° |
| C6 | N7 | C20 | H6 | 52.2° | 40.2° |
| C6 | N7 | C20 | H7 | 70.0° | 82.2° |
| N7 | C6 | C5 | H15 | 2.2° | 0.3° |
| C6 | N7 | C18 | H18 | 66.7° | 82.2° |
| C6 | N7 | C18 | H19 | 57.0° | 40.2° |
| N1 | C6 | N7 | C18 | 24.4° | 110.5° |
| C6 | N1 | C2 | O8 | 179.7° | 180.0° |
| N1 | C6 | C5 | H15 | 177.5° | 179.7° |
| N21 | C19 | C22 | H5 | 121.7° | 122.1° |
| N21 | C19 | C22 | C18 | 99.3° | 118.9° |
| N21 | C19 | C20 | H6 | 6.7° | 24.0° |
| N21 | C19 | C20 | H7 | 115.5° | 98.5° |
| N21 | C19 | C22 | H8 | 141.6° | 122.2° |
| N21 | C19 | C22 | H9 | 19.8° | 0.1° |
| C19 | C22 | C18 | N7 | 41.5° | 23.9° |
| C19 | C22 | C18 | H8 | 119.1° | 118.9° |
| C19 | C22 | C18 | H9 | 119.1° | 118.9° |
| C22 | C19 | C20 | H6 | 110.5° | 94.9° |
| C22 | C19 | C20 | H7 | 127.2° | 142.6° |
| C19 | C22 | H8 | H9 | 122.7° | 122.1° |
| C19 | C22 | C18 | H18 | 76.7° | 142.7° |
| C19 | C22 | C18 | H19 | 159.7° | 95.0° |
| C22 | C19 | N21 | H20 | 36.6° | 93.5° |
| N7 | C18 | C22 | H18 | 118.2° | 118.8° |
| N7 | C18 | C22 | H19 | 118.1° | 118.8° |
| C18 | N7 | C20 | H6 | 82.3° | 79.3° |
| C18 | N7 | C20 | H7 | 155.5° | 158.3° |
| N7 | C18 | C22 | H8 | 77.6° | 95.0° |
| N7 | C18 | C22 | H9 | 160.6° | 142.8° |
| N7 | C18 | H18 | H19 | 125.1° | 122.4° |
| N1 | C2 | O8 | C9 | 13.6° | 5.2° |
| C2 | O8 | C9 | C10 | 42.0° | 75.5° |
| C2 | O8 | C9 | C14 | 140.3° | 104.8° |
| O8 | C9 | C10 | C14 | 177.6° | 179.7° |
| O8 | C9 | C10 | C11 | 179.6° | 179.7° |
| O8 | C9 | C14 | C13 | 179.1° | 179.7° |
| O8 | C9 | C10 | H1 | 0.4° | 0.3° |
| O8 | C9 | C14 | H4 | 0.9° | 0.3° |
| C18 | C22 | C19 | H5 | 139.0° | 119.0° |
| C18 | C22 | H8 | H9 | 122.7° | 122.3° |
| C22 | C18 | H18 | H19 | 125.2° | 122.4° |
| C9 | C10 | C11 | H1 | 180.0° | 180.0° |
| C10 | C9 | C14 | C13 | 1.3° | 0.0° |
| C9 | C10 | C11 | C12 | 1.9° | 0.0° |
| C9 | C10 | C11 | H2 | 178.1° | 180.0° |
| C10 | C9 | C14 | H4 | 178.7° | 180.0° |
| C14 | C9 | C10 | C11 | 1.9° | 0.0° |
| C9 | C14 | C13 | H4 | 180.0° | 180.0° |
| C9 | C14 | C13 | C12 | 0.5° | 0.0° |
| C14 | C9 | C10 | H1 | 178.1° | 180.0° |
| C9 | C14 | C13 | H3 | 179.5° | 180.0° |
| C10 | C11 | C12 | H2 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 1.2° | 0.0° |
| C10 | C11 | C12 | O27 | 177.9° | 180.0° |
| C14 | C13 | C12 | C11 | 0.4° | 0.0° |
| C14 | C13 | C12 | H3 | 180.0° | 180.0° |
| C14 | C13 | C12 | O27 | 178.7° | 180.0° |
| C11 | C12 | C13 | O27 | 179.1° | 180.0° |
| C11 | C12 | O27 | C28 | 73.2° | 5.6° |
| C12 | C11 | C10 | H1 | 178.1° | 180.0° |
| C11 | C12 | C13 | H3 | 179.6° | 180.0° |
| C13 | C12 | O27 | C28 | 105.9° | 174.4° |
| C13 | C12 | C11 | H2 | 178.8° | 180.0° |
| C12 | C13 | C14 | H4 | 179.5° | 180.0° |
| C12 | O27 | C28 | C33 | 17.6° | 104.2° |
| C12 | O27 | C28 | C29 | 160.5° | 76.0° |
| O27 | C12 | C11 | H2 | 2.1° | 0.0° |
| O27 | C12 | C13 | H3 | 1.3° | 0.0° |
| C32 | C33 | C28 | H13 | 180.0° | 179.9° |
| C32 | C33 | C28 | O27 | 178.0° | 180.0° |
| C33 | C32 | C31 | H12 | 180.0° | 180.0° |
| C32 | C33 | C28 | C29 | 0.1° | 0.2° |
| C33 | C32 | C31 | C30 | 0.4° | 0.1° |
| C33 | C32 | C31 | H11 | 179.6° | 180.0° |
| C33 | C28 | O27 | C29 | 178.1° | 179.7° |
| C28 | C33 | C32 | C31 | 0.4° | 0.0° |
| C33 | C28 | C29 | C30 | 0.1° | 0.5° |
| C28 | C33 | C32 | H12 | 179.6° | 180.0° |
| C33 | C28 | C29 | H24 | 179.9° | 180.0° |
| O27 | C28 | C29 | C30 | 178.2° | 179.8° |
| O27 | C28 | C33 | H13 | 2.0° | 0.1° |
| O27 | C28 | C29 | H24 | 1.8° | 0.3° |
| C32 | C31 | C30 | H11 | 180.0° | 179.9° |
| C32 | C31 | C30 | C29 | 0.2° | 0.3° |
| C32 | C31 | C30 | H10 | 179.9° | 180.0° |
| C31 | C32 | C33 | H13 | 179.6° | 179.9° |
| C28 | C29 | C30 | C31 | 0.1° | 0.5° |
| C28 | C29 | C30 | H24 | 180.0° | 179.5° |
| C28 | C29 | C30 | H10 | 179.9° | 179.8° |
| C29 | C28 | C33 | H13 | 179.8° | 179.9° |
| C31 | C30 | C29 | H10 | 180.0° | 179.7° |
| C30 | C31 | C32 | H12 | 179.6° | 180.0° |
| C31 | C30 | C29 | H24 | 179.9° | 180.0° |
| C29 | C30 | C31 | H11 | 179.8° | 179.8° |
| H1 | C10 | C11 | H2 | 1.9° | 0.0° |
| H3 | C13 | C14 | H4 | 0.5° | 0.0° |
| H5 | C19 | C20 | H6 | 131.3° | 146.1° |
| H5 | C19 | C20 | H7 | 9.0° | 23.7° |
| H5 | C19 | C22 | H8 | 19.9° | 0.1° |
| H5 | C19 | C22 | H9 | 101.9° | 122.1° |
| H5 | C19 | N21 | H20 | 157.5° | 144.4° |
| H8 | C22 | C18 | H18 | 164.3° | 23.8° |
| H8 | C22 | C18 | H19 | 40.6° | 146.1° |
| H9 | C22 | C18 | H18 | 42.5° | 98.4° |
| H9 | C22 | C18 | H19 | 81.2° | 23.9° |
| H10 | C30 | C31 | H11 | 0.2° | 0.1° |
| H10 | C30 | C29 | H24 | 0.1° | 0.3° |
| H11 | C31 | C32 | H12 | 0.4° | 0.0° |
| H12 | C32 | C33 | H13 | 0.4° | 0.1° |
| H14 | C4 | C5 | H15 | 0.3° | 0.2° |
| H21 | C25 | C26 | H22 | 0.0° | 180.0° |
| H21 | C25 | C26 | H23 | 180.0° | 0.0° |
