AB2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13A | sing | 1.09Å | 1.10Å | |
| O1 | C2 | sing | 1.36Å | 1.36Å | |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | S1 | sing | 1.76Å | 1.77Å | |
| C6 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| S1 | O2 | doub | 1.42Å | 1.42Å | |
| S1 | O3 | doub | 1.42Å | 1.43Å | |
| S1 | N1 | sing | 1.66Å | 1.73Å | |
| N1 | C8 | sing | 1.46Å | 1.45Å | |
| N1 | C12 | sing | 1.46Å | 1.47Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| C9 | C11 | sing | 1.53Å | 1.53Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| C12 | C13 | sing | 1.53Å | 1.56Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C13 | O4 | sing | 1.43Å | 1.40Å | |
| C13 | C14 | sing | 1.53Å | 1.57Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C14 | C15 | sing | 1.53Å | 1.57Å | |
| C14 | N2 | sing | 1.46Å | 1.46Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | C16 | sing | 1.51Å | 1.53Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C16 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| N2 | C22 | sing | 1.35Å | 1.37Å | Aromatic |
| N2 | N5 | sing | 1.29Å | 1.36Å | Aromatic |
| C22 | C23 | doub | 1.35Å | 1.38Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | C24 | sing | 1.51Å | 1.50Å | |
| C23 | N4 | sing | 1.34Å | 1.36Å | Aromatic |
| C24 | O5 | sing | 1.45Å | 1.42Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| O5 | C25 | sing | 1.35Å | 1.35Å | |
| C25 | O6 | doub | 1.21Å | 1.21Å | |
| C25 | N3 | sing | 1.35Å | 1.35Å | |
| N3 | C26 | sing | 1.46Å | 1.49Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| C26 | C27 | sing | 1.54Å | 1.56Å | |
| C26 | C34 | sing | 1.51Å | 1.51Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C27 | O7 | sing | 1.43Å | 1.42Å | |
| C27 | C28 | sing | 1.54Å | 1.52Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å | |
| C28 | C29 | sing | 1.51Å | 1.53Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C29 | C30 | doub | 1.39Å | 1.39Å | Aromatic |
| C29 | C34 | sing | 1.38Å | 1.39Å | Aromatic |
| C30 | C31 | sing | 1.38Å | 1.40Å | Aromatic |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C31 | C32 | doub | 1.38Å | 1.39Å | Aromatic |
| C31 | H31 | sing | 1.08Å | 1.08Å | |
| C32 | C33 | sing | 1.38Å | 1.38Å | Aromatic |
| C32 | H32 | sing | 1.08Å | 1.08Å | |
| C33 | C34 | doub | 1.38Å | 1.39Å | Aromatic |
| C33 | H33 | sing | 1.08Å | 1.08Å | |
| N4 | N5 | doub | 1.29Å | 1.30Å | Aromatic |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | H11 | 109.4° | 109.5° |
| O1 | C1 | H12 | 109.5° | 109.4° |
| O1 | C1 | H13A | 109.5° | 109.5° |
| C1 | O1 | C2 | 119.4° | 106.8° |
| H11 | C1 | H12 | 109.5° | 109.4° |
| H11 | C1 | H13A | 109.5° | 109.5° |
| H12 | C1 | H13A | 109.5° | 109.5° |
| O1 | C2 | C3 | 119.5° | 120.1° |
| O1 | C2 | C7 | 118.0° | 120.1° |
| C3 | C2 | C7 | 122.5° | 119.9° |
| C2 | C3 | C4 | 118.6° | 120.0° |
| C2 | C3 | H3 | 120.7° | 120.0° |
| C2 | C7 | C6 | 118.5° | 119.9° |
| C2 | C7 | H7 | 120.7° | 120.0° |
| C4 | C3 | H3 | 120.7° | 120.0° |
| C3 | C4 | C5 | 118.7° | 120.0° |
| C3 | C4 | H4 | 120.6° | 120.0° |
| C5 | C4 | H4 | 120.6° | 120.0° |
| C4 | C5 | C6 | 122.9° | 120.1° |
| C4 | C5 | S1 | 119.2° | 119.9° |
| C6 | C5 | S1 | 117.9° | 119.9° |
| C5 | C6 | C7 | 118.6° | 120.1° |
| C5 | C6 | H6 | 120.7° | 120.0° |
| C5 | S1 | O2 | 101.2° | 105.8° |
| C5 | S1 | O3 | 106.7° | 105.8° |
| C5 | S1 | N1 | 107.2° | 107.4° |
| C7 | C6 | H6 | 120.7° | 119.9° |
| C6 | C7 | H7 | 120.8° | 120.1° |
| O2 | S1 | O3 | 107.2° | 125.3° |
| O2 | S1 | N1 | 122.1° | 105.8° |
| O3 | S1 | N1 | 111.1° | 105.8° |
| S1 | N1 | C8 | 126.7° | 120.0° |
| S1 | N1 | C12 | 117.0° | 120.0° |
| C8 | N1 | C12 | 114.9° | 120.0° |
| N1 | C8 | C9 | 122.8° | 109.5° |
| N1 | C8 | H81 | 102.1° | 109.4° |
| N1 | C8 | H82 | 105.2° | 109.5° |
| N1 | C12 | C13 | 116.8° | 109.5° |
| N1 | C12 | H121 | 105.4° | 109.5° |
| N1 | C12 | H122 | 107.1° | 109.5° |
| C9 | C8 | H81 | 102.1° | 109.5° |
| C9 | C8 | H82 | 105.2° | 109.5° |
| C8 | C9 | C10 | 115.4° | 109.5° |
| C8 | C9 | C11 | 116.9° | 109.5° |
| C8 | C9 | H9 | 102.3° | 109.4° |
| H81 | C8 | H82 | 120.7° | 109.5° |
| C10 | C9 | C11 | 117.7° | 109.5° |
| C10 | C9 | H9 | 101.0° | 109.5° |
| C9 | C10 | H101 | 109.4° | 109.5° |
| C9 | C10 | H102 | 109.5° | 109.4° |
| C9 | C10 | H103 | 109.5° | 109.5° |
| C11 | C9 | H9 | 98.5° | 109.4° |
| C9 | C11 | H111 | 109.5° | 109.5° |
| C9 | C11 | H112 | 109.4° | 109.5° |
| C9 | C11 | H113 | 109.5° | 109.5° |
| H101 | C10 | H102 | 109.5° | 109.5° |
| H101 | C10 | H103 | 109.5° | 109.5° |
| H102 | C10 | H103 | 109.5° | 109.4° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H111 | C11 | H113 | 109.5° | 109.4° |
| H112 | C11 | H113 | 109.5° | 109.5° |
| C13 | C12 | H121 | 105.4° | 109.5° |
| C13 | C12 | H122 | 107.1° | 109.5° |
| C12 | C13 | O4 | 110.5° | 109.5° |
| C12 | C13 | C14 | 109.8° | 109.5° |
| C12 | C13 | H13 | 109.6° | 109.4° |
| H121 | C12 | H122 | 115.5° | 109.4° |
| O4 | C13 | C14 | 112.5° | 109.5° |
| O4 | C13 | H13 | 106.9° | 109.5° |
| C13 | O4 | HO4 | 109.5° | 106.8° |
| C14 | C13 | H13 | 107.5° | 109.5° |
| C13 | C14 | C15 | 112.8° | 109.5° |
| C13 | C14 | N2 | 109.4° | 109.5° |
| C13 | C14 | H14 | 109.4° | 109.5° |
| C15 | C14 | N2 | 115.1° | 109.5° |
| C15 | C14 | H14 | 102.9° | 109.4° |
| C14 | C15 | C16 | 108.6° | 109.5° |
| C14 | C15 | H151 | 110.0° | 109.5° |
| C14 | C15 | H152 | 109.8° | 109.5° |
| N2 | C14 | H14 | 106.8° | 109.5° |
| C14 | N2 | C22 | 130.0° | 125.9° |
| C14 | N2 | N5 | 124.3° | 125.9° |
| C16 | C15 | H151 | 109.9° | 109.4° |
| C16 | C15 | H152 | 109.8° | 109.4° |
| C15 | C16 | C17 | 119.1° | 120.0° |
| C15 | C16 | C21 | 117.7° | 120.0° |
| H151 | C15 | H152 | 108.8° | 109.5° |
| C17 | C16 | C21 | 123.2° | 120.0° |
| C16 | C17 | C18 | 117.7° | 120.0° |
| C16 | C17 | H17 | 121.1° | 120.0° |
| C16 | C21 | C20 | 119.4° | 120.0° |
| C16 | C21 | H21 | 120.3° | 120.1° |
| C18 | C17 | H17 | 121.1° | 120.0° |
| C17 | C18 | C19 | 118.4° | 120.0° |
| C17 | C18 | H18 | 120.8° | 120.0° |
| C19 | C18 | H18 | 120.8° | 120.0° |
| C18 | C19 | C20 | 124.6° | 120.0° |
| C18 | C19 | H19 | 117.7° | 120.0° |
| C20 | C19 | H19 | 117.7° | 119.9° |
| C19 | C20 | C21 | 116.6° | 120.0° |
| C19 | C20 | H20 | 121.7° | 120.1° |
| C21 | C20 | H20 | 121.7° | 120.0° |
| C20 | C21 | H21 | 120.3° | 119.9° |
| C22 | N2 | N5 | 105.6° | 108.2° |
| N2 | C22 | C23 | 107.2° | 106.2° |
| N2 | C22 | H22 | 126.4° | 126.9° |
| N2 | N5 | N4 | 111.8° | 110.2° |
| C23 | C22 | H22 | 126.4° | 126.9° |
| C22 | C23 | C24 | 125.9° | 126.8° |
| C22 | C23 | N4 | 107.5° | 106.5° |
| C24 | C23 | N4 | 126.3° | 126.7° |
| C23 | C24 | O5 | 107.0° | 109.5° |
| C23 | C24 | H241 | 110.8° | 109.5° |
| C23 | C24 | H242 | 110.3° | 109.5° |
| C23 | N4 | N5 | 107.6° | 108.9° |
| O5 | C24 | H241 | 110.8° | 109.5° |
| O5 | C24 | H242 | 110.3° | 109.5° |
| C24 | O5 | C25 | 125.5° | 120.0° |
| H241 | C24 | H242 | 107.5° | 109.4° |
| O5 | C25 | O6 | 119.3° | 120.0° |
| O5 | C25 | N3 | 116.0° | 120.0° |
| O6 | C25 | N3 | 124.7° | 120.0° |
| C25 | N3 | C26 | 126.8° | 120.0° |
| C25 | N3 | HN3 | 116.6° | 120.0° |
| C26 | N3 | HN3 | 116.6° | 120.0° |
| N3 | C26 | C27 | 115.2° | 110.3° |
| N3 | C26 | C34 | 104.6° | 110.3° |
| N3 | C26 | H26 | 107.6° | 110.3° |
| C27 | C26 | C34 | 104.6° | 105.3° |
| C27 | C26 | H26 | 107.5° | 110.3° |
| C26 | C27 | O7 | 118.2° | 110.8° |
| C26 | C27 | C28 | 103.4° | 102.4° |
| C26 | C27 | H27 | 110.6° | 110.8° |
| C34 | C26 | H26 | 117.6° | 110.3° |
| C26 | C34 | C29 | 110.5° | 109.6° |
| C26 | C34 | C33 | 130.2° | 130.5° |
| O7 | C27 | C28 | 116.4° | 111.0° |
| O7 | C27 | H27 | 95.8° | 110.8° |
| C27 | O7 | HO7 | 109.5° | 106.8° |
| C28 | C27 | H27 | 112.7° | 110.8° |
| C27 | C28 | C29 | 105.7° | 105.2° |
| C27 | C28 | H281 | 111.6° | 110.3° |
| C27 | C28 | H282 | 110.8° | 110.3° |
| C29 | C28 | H281 | 111.6° | 110.3° |
| C29 | C28 | H282 | 110.8° | 110.3° |
| C28 | C29 | C30 | 131.1° | 130.3° |
| C28 | C29 | C34 | 108.9° | 109.8° |
| H281 | C28 | H282 | 106.5° | 110.4° |
| C30 | C29 | C34 | 120.0° | 119.9° |
| C29 | C30 | C31 | 120.3° | 120.2° |
| C29 | C30 | H30 | 119.9° | 119.9° |
| C29 | C34 | C33 | 119.3° | 119.8° |
| C31 | C30 | H30 | 119.9° | 119.9° |
| C30 | C31 | C32 | 119.2° | 119.9° |
| C30 | C31 | H31 | 120.4° | 120.0° |
| C32 | C31 | H31 | 120.4° | 120.1° |
| C31 | C32 | C33 | 120.3° | 120.0° |
| C31 | C32 | H32 | 119.9° | 120.0° |
| C33 | C32 | H32 | 119.8° | 120.0° |
| C32 | C33 | C34 | 120.8° | 120.2° |
| C32 | C33 | H33 | 119.6° | 119.9° |
| C34 | C33 | H33 | 119.6° | 119.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | H11 | H12 | 120.0° | 119.9° |
| O1 | C1 | H11 | H13A | 120.0° | 120.0° |
| O1 | C1 | H12 | H13A | 120.0° | 120.0° |
| C1 | O1 | C2 | C3 | 155.5° | 180.0° |
| C1 | O1 | C2 | C7 | 24.8° | 0.3° |
| H11 | C1 | H12 | H13A | 120.0° | 120.0° |
| H11 | C1 | O1 | C2 | 30.7° | 179.9° |
| H12 | C1 | O1 | C2 | 89.3° | 60.0° |
| H13A | C1 | O1 | C2 | 150.7° | 60.0° |
| O1 | C2 | C3 | C7 | 179.7° | 179.7° |
| O1 | C2 | C3 | C4 | 176.5° | 180.0° |
| O1 | C2 | C3 | H3 | 3.6° | 0.1° |
| O1 | C2 | C7 | C6 | 179.3° | 179.7° |
| O1 | C2 | C7 | H7 | 0.7° | 0.4° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 3.6° | 0.0° |
| C2 | C3 | C4 | H4 | 176.4° | 180.0° |
| C3 | C2 | C7 | C6 | 1.0° | 0.6° |
| C3 | C2 | C7 | H7 | 179.0° | 180.0° |
| C7 | C2 | C3 | C4 | 3.8° | 0.3° |
| C7 | C2 | C3 | H3 | 176.1° | 179.7° |
| C2 | C7 | C6 | C5 | 1.9° | 0.6° |
| C2 | C7 | C6 | H7 | 180.0° | 179.3° |
| C2 | C7 | C6 | H6 | 178.1° | 179.6° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.6° | 0.0° |
| C3 | C4 | C5 | S1 | 178.1° | 180.0° |
| H3 | C3 | C4 | C5 | 176.4° | 179.9° |
| H3 | C3 | C4 | H4 | 3.6° | 0.0° |
| C4 | C5 | C6 | S1 | 178.7° | 179.9° |
| C4 | C5 | C6 | C7 | 2.2° | 0.3° |
| C4 | C5 | C6 | H6 | 177.8° | 179.9° |
| C4 | C5 | S1 | O2 | 43.6° | 22.7° |
| C4 | C5 | S1 | O3 | 155.5° | 157.4° |
| C4 | C5 | S1 | N1 | 85.4° | 89.9° |
| H4 | C4 | C5 | C6 | 179.3° | 180.0° |
| H4 | C4 | C5 | S1 | 1.9° | 0.1° |
| C5 | C6 | C7 | H6 | 180.0° | 179.8° |
| C5 | C6 | C7 | H7 | 178.0° | 179.9° |
| C6 | C5 | S1 | O2 | 137.6° | 157.4° |
| C6 | C5 | S1 | O3 | 25.7° | 22.6° |
| C6 | C5 | S1 | N1 | 93.4° | 90.0° |
| S1 | C5 | C6 | C7 | 179.1° | 179.7° |
| S1 | C5 | C6 | H6 | 0.9° | 0.1° |
| C5 | S1 | O2 | O3 | 111.5° | 123.1° |
| C5 | S1 | O2 | N1 | 118.7° | 113.7° |
| C5 | S1 | O3 | N1 | 116.5° | 113.8° |
| C5 | S1 | N1 | C8 | 83.2° | 84.6° |
| C5 | S1 | N1 | C12 | 110.8° | 95.4° |
| H6 | C6 | C7 | H7 | 2.0° | 0.3° |
| O2 | S1 | O3 | N1 | 135.8° | 123.1° |
| O2 | S1 | N1 | C8 | 161.1° | 162.8° |
| O2 | S1 | N1 | C12 | 4.9° | 17.2° |
| O3 | S1 | N1 | C8 | 33.0° | 28.0° |
| O3 | S1 | N1 | C12 | 133.0° | 152.0° |
| S1 | N1 | C8 | C12 | 166.2° | 180.0° |
| S1 | N1 | C8 | C9 | 67.0° | 94.1° |
| S1 | N1 | C8 | H81 | 179.8° | 146.0° |
| S1 | N1 | C8 | H82 | 53.0° | 26.0° |
| S1 | N1 | C12 | C13 | 104.9° | 94.3° |
| S1 | N1 | C12 | H121 | 11.7° | 145.7° |
| S1 | N1 | C12 | H122 | 135.1° | 25.7° |
| N1 | C8 | C9 | H81 | 113.2° | 119.9° |
| N1 | C8 | C9 | H82 | 120.0° | 120.0° |
| N1 | C8 | H81 | H82 | 116.1° | 120.0° |
| N1 | C8 | C9 | C10 | 81.6° | 65.9° |
| N1 | C8 | C9 | C11 | 133.4° | 174.1° |
| N1 | C8 | C9 | H9 | 27.1° | 54.2° |
| C8 | N1 | C12 | C13 | 62.8° | 85.7° |
| C8 | N1 | C12 | H121 | 179.3° | 34.3° |
| C8 | N1 | C12 | H122 | 57.2° | 154.2° |
| C12 | N1 | C8 | C9 | 99.2° | 85.9° |
| C12 | N1 | C8 | H81 | 14.0° | 34.1° |
| C12 | N1 | C8 | H82 | 140.8° | 154.0° |
| N1 | C12 | C13 | H121 | 116.6° | 120.0° |
| N1 | C12 | C13 | H122 | 120.0° | 120.0° |
| N1 | C12 | H121 | H122 | 117.9° | 120.0° |
| N1 | C12 | C13 | O4 | 161.6° | 65.8° |
| N1 | C12 | C13 | C14 | 73.7° | 174.2° |
| N1 | C12 | C13 | H13 | 44.1° | 54.2° |
| C9 | C8 | H81 | H82 | 116.1° | 120.0° |
| C8 | C9 | C10 | C11 | 144.7° | 120.0° |
| C8 | C9 | C10 | H9 | 109.5° | 120.0° |
| C8 | C9 | C11 | H9 | 108.6° | 120.0° |
| C8 | C9 | C10 | H101 | 95.1° | 54.8° |
| C8 | C9 | C10 | H102 | 144.9° | 174.8° |
| C8 | C9 | C10 | H103 | 24.9° | 65.3° |
| C8 | C9 | C11 | H111 | 29.3° | 60.0° |
| C8 | C9 | C11 | H112 | 90.7° | 180.0° |
| C8 | C9 | C11 | H113 | 149.3° | 60.0° |
| H81 | C8 | C9 | C10 | 165.2° | 54.1° |
| H81 | C8 | C9 | C11 | 20.3° | 65.9° |
| H81 | C8 | C9 | H9 | 86.1° | 174.1° |
| H82 | C8 | C9 | C10 | 38.4° | 174.1° |
| H82 | C8 | C9 | C11 | 106.6° | 54.1° |
| H82 | C8 | C9 | H9 | 147.1° | 65.9° |
| C10 | C9 | C11 | H9 | 107.3° | 120.0° |
| C9 | C10 | H101 | H102 | 120.0° | 120.0° |
| C9 | C10 | H101 | H103 | 120.0° | 120.0° |
| C9 | C10 | H102 | H103 | 120.0° | 120.0° |
| C10 | C9 | C11 | H111 | 173.5° | 180.0° |
| C10 | C9 | C11 | H112 | 53.5° | 60.0° |
| C10 | C9 | C11 | H113 | 66.5° | 60.0° |
| C11 | C9 | C10 | H101 | 120.2° | 65.2° |
| C11 | C9 | C10 | H102 | 0.3° | 54.8° |
| C11 | C9 | C10 | H103 | 119.8° | 174.7° |
| C9 | C11 | H111 | H112 | 120.0° | 120.0° |
| C9 | C11 | H111 | H113 | 120.0° | 120.0° |
| C9 | C11 | H112 | H113 | 120.0° | 120.0° |
| H9 | C9 | C10 | H101 | 14.4° | 174.8° |
| H9 | C9 | C10 | H102 | 105.6° | 65.2° |
| H9 | C9 | C10 | H103 | 134.4° | 54.7° |
| H9 | C9 | C11 | H111 | 79.3° | 60.0° |
| H9 | C9 | C11 | H112 | 160.7° | 60.0° |
| H9 | C9 | C11 | H113 | 40.8° | 179.9° |
| H101 | C10 | H102 | H103 | 120.0° | 120.0° |
| H111 | C11 | H112 | H113 | 120.1° | 120.0° |
| C13 | C12 | H121 | H122 | 117.9° | 120.0° |
| C12 | C13 | O4 | C14 | 123.1° | 120.0° |
| C12 | C13 | O4 | H13 | 119.2° | 120.0° |
| C12 | C13 | C14 | H13 | 119.2° | 120.0° |
| C12 | C13 | O4 | HO4 | 156.4° | 60.0° |
| C12 | C13 | C14 | C15 | 85.6° | 64.2° |
| C12 | C13 | C14 | N2 | 145.0° | 175.8° |
| C12 | C13 | C14 | H14 | 28.3° | 55.8° |
| H121 | C12 | C13 | O4 | 81.8° | 54.2° |
| H121 | C12 | C13 | C14 | 42.8° | 65.8° |
| H121 | C12 | C13 | H13 | 160.7° | 174.2° |
| H122 | C12 | C13 | O4 | 41.7° | 174.2° |
| H122 | C12 | C13 | C14 | 166.3° | 54.2° |
| H122 | C12 | C13 | H13 | 75.8° | 65.8° |
| O4 | C13 | C14 | H13 | 117.3° | 120.0° |
| O4 | C13 | C14 | C15 | 37.9° | 55.8° |
| O4 | C13 | C14 | N2 | 91.5° | 64.2° |
| O4 | C13 | C14 | H14 | 151.8° | 175.8° |
| C14 | C13 | O4 | HO4 | 80.5° | 60.0° |
| C13 | C14 | C15 | N2 | 126.5° | 120.0° |
| C13 | C14 | C15 | H14 | 117.8° | 120.0° |
| C13 | C14 | N2 | H14 | 118.3° | 120.0° |
| C13 | C14 | C15 | C16 | 172.5° | 173.5° |
| C13 | C14 | C15 | H151 | 52.2° | 66.6° |
| C13 | C14 | C15 | H152 | 67.5° | 53.5° |
| C13 | C14 | N2 | C22 | 86.6° | 85.0° |
| C13 | C14 | N2 | N5 | 92.7° | 95.3° |
| H13 | C13 | O4 | HO4 | 37.2° | 180.0° |
| H13 | C13 | C14 | C15 | 155.2° | 175.9° |
| H13 | C13 | C14 | N2 | 25.8° | 55.9° |
| H13 | C13 | C14 | H14 | 90.9° | 64.2° |
| C15 | C14 | N2 | H14 | 113.5° | 120.0° |
| C14 | C15 | C16 | H151 | 120.4° | 120.0° |
| C14 | C15 | C16 | H152 | 120.0° | 120.0° |
| C14 | C15 | H151 | H152 | 120.3° | 120.0° |
| C14 | C15 | C16 | C17 | 83.7° | 96.3° |
| C14 | C15 | C16 | C21 | 97.9° | 83.9° |
| C15 | C14 | N2 | C22 | 41.6° | 34.9° |
| C15 | C14 | N2 | N5 | 139.1° | 144.7° |
| N2 | C14 | C15 | C16 | 61.0° | 66.5° |
| N2 | C14 | C15 | H151 | 178.7° | 53.4° |
| N2 | C14 | C15 | H152 | 59.0° | 173.5° |
| C14 | N2 | C22 | N5 | 179.4° | 179.7° |
| C14 | N2 | C22 | C23 | 178.5° | 180.0° |
| C14 | N2 | C22 | H22 | 1.5° | 0.1° |
| C14 | N2 | N5 | N4 | 178.5° | 179.8° |
| H14 | C14 | C15 | C16 | 54.8° | 53.5° |
| H14 | C14 | C15 | H151 | 65.6° | 173.4° |
| H14 | C14 | C15 | H152 | 174.8° | 66.5° |
| H14 | C14 | N2 | C22 | 155.1° | 154.9° |
| H14 | C14 | N2 | N5 | 25.6° | 24.7° |
| C16 | C15 | H151 | H152 | 120.2° | 120.0° |
| C15 | C16 | C17 | C21 | 178.3° | 179.8° |
| C15 | C16 | C17 | C18 | 177.1° | 180.0° |
| C15 | C16 | C17 | H17 | 2.9° | 0.0° |
| C15 | C16 | C21 | C20 | 179.5° | 179.8° |
| C15 | C16 | C21 | H21 | 0.5° | 0.2° |
| H151 | C15 | C16 | C17 | 36.7° | 23.7° |
| H151 | C15 | C16 | C21 | 141.7° | 156.1° |
| H152 | C15 | C16 | C17 | 156.3° | 143.7° |
| H152 | C15 | C16 | C21 | 22.1° | 36.1° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 4.8° | 0.0° |
| C16 | C17 | C18 | H18 | 175.2° | 180.0° |
| C17 | C16 | C21 | C20 | 2.2° | 0.4° |
| C17 | C16 | C21 | H21 | 177.8° | 180.0° |
| C21 | C16 | C17 | C18 | 4.6° | 0.2° |
| C21 | C16 | C17 | H17 | 175.4° | 179.8° |
| C16 | C21 | C20 | C19 | 0.0° | 0.4° |
| C16 | C21 | C20 | H21 | 180.0° | 179.6° |
| C16 | C21 | C20 | H20 | 180.0° | 179.8° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 2.9° | 0.0° |
| C17 | C18 | C19 | H19 | 177.1° | 180.0° |
| H17 | C17 | C18 | C19 | 175.2° | 180.0° |
| H17 | C17 | C18 | H18 | 4.8° | 0.0° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.4° | 0.2° |
| C18 | C19 | C20 | H20 | 179.6° | 180.0° |
| H18 | C18 | C19 | C20 | 177.0° | 180.0° |
| H18 | C18 | C19 | H19 | 2.9° | 0.0° |
| C19 | C20 | C21 | H20 | 180.0° | 179.8° |
| C19 | C20 | C21 | H21 | 180.0° | 180.0° |
| H19 | C19 | C20 | C21 | 179.6° | 179.8° |
| H19 | C19 | C20 | H20 | 0.4° | 0.0° |
| H20 | C20 | C21 | H21 | 0.0° | 0.1° |
| N2 | C22 | C23 | H22 | 180.0° | 179.9° |
| N2 | C22 | C23 | C24 | 178.1° | 180.0° |
| N2 | C22 | C23 | N4 | 3.4° | 0.0° |
| C22 | N2 | N5 | N4 | 2.0° | 0.5° |
| N5 | N2 | C22 | C23 | 1.0° | 0.3° |
| N5 | N2 | C22 | H22 | 179.1° | 179.8° |
| N2 | N5 | N4 | C23 | 4.2° | 0.5° |
| C22 | C23 | C24 | N4 | 173.7° | 180.0° |
| C22 | C23 | C24 | O5 | 43.1° | 0.0° |
| C22 | C23 | C24 | H241 | 77.8° | 120.0° |
| C22 | C23 | C24 | H242 | 163.1° | 120.0° |
| C22 | C23 | N4 | N5 | 4.7° | 0.3° |
| H22 | C22 | C23 | C24 | 1.9° | 0.1° |
| H22 | C22 | C23 | N4 | 176.6° | 179.9° |
| C23 | C24 | O5 | H241 | 121.0° | 120.0° |
| C23 | C24 | O5 | H242 | 120.0° | 120.1° |
| C23 | C24 | H241 | H242 | 120.7° | 120.0° |
| C23 | C24 | O5 | C25 | 171.9° | 180.0° |
| C24 | C23 | N4 | N5 | 179.3° | 179.7° |
| N4 | C23 | C24 | O5 | 130.5° | 180.0° |
| N4 | C23 | C24 | H241 | 108.5° | 60.0° |
| N4 | C23 | C24 | H242 | 10.5° | 60.0° |
| O5 | C24 | H241 | H242 | 120.6° | 120.0° |
| C24 | O5 | C25 | O6 | 55.1° | 0.1° |
| C24 | O5 | C25 | N3 | 124.6° | 180.0° |
| H241 | C24 | O5 | C25 | 50.9° | 59.9° |
| H242 | C24 | O5 | C25 | 68.1° | 60.0° |
| O5 | C25 | O6 | N3 | 179.7° | 180.0° |
| O5 | C25 | N3 | C26 | 75.6° | 180.0° |
| O5 | C25 | N3 | HN3 | 104.4° | 0.0° |
| O6 | C25 | N3 | C26 | 104.7° | 0.0° |
| O6 | C25 | N3 | HN3 | 75.3° | 179.9° |
| C25 | N3 | C26 | HN3 | 180.0° | 179.9° |
| C25 | N3 | C26 | C27 | 34.0° | 156.4° |
| C25 | N3 | C26 | C34 | 148.3° | 87.8° |
| C25 | N3 | C26 | H26 | 85.9° | 34.3° |
| N3 | C26 | C27 | C34 | 114.2° | 119.0° |
| N3 | C26 | C27 | H26 | 119.9° | 122.0° |
| N3 | C26 | C34 | H26 | 119.3° | 122.0° |
| N3 | C26 | C27 | O7 | 90.5° | 149.0° |
| N3 | C26 | C27 | C28 | 139.3° | 92.6° |
| N3 | C26 | C27 | H27 | 18.4° | 25.6° |
| N3 | C26 | C34 | C29 | 137.8° | 101.7° |
| N3 | C26 | C34 | C33 | 40.3° | 78.1° |
| HN3 | N3 | C26 | C27 | 146.0° | 23.6° |
| HN3 | N3 | C26 | C34 | 31.7° | 92.3° |
| HN3 | N3 | C26 | H26 | 94.1° | 145.6° |
| C27 | C26 | C34 | H26 | 119.2° | 119.0° |
| C26 | C27 | O7 | C28 | 124.0° | 113.0° |
| C26 | C27 | O7 | H27 | 117.1° | 123.4° |
| C26 | C27 | C28 | H27 | 119.5° | 118.2° |
| C26 | C27 | O7 | HO7 | 2.9° | 180.0° |
| C26 | C27 | C28 | C29 | 24.9° | 26.3° |
| C26 | C27 | C28 | H281 | 146.4° | 145.2° |
| C26 | C27 | C28 | H282 | 95.1° | 92.6° |
| C27 | C26 | C34 | C29 | 16.3° | 17.3° |
| C27 | C26 | C34 | C33 | 161.7° | 162.9° |
| C34 | C26 | C27 | O7 | 155.3° | 92.0° |
| C34 | C26 | C27 | C28 | 25.0° | 26.4° |
| C34 | C26 | C27 | H27 | 95.9° | 144.6° |
| C26 | C34 | C29 | C28 | 0.5° | 0.1° |
| C26 | C34 | C29 | C30 | 179.8° | 180.0° |
| C26 | C34 | C29 | C33 | 178.3° | 179.9° |
| C26 | C34 | C33 | C32 | 177.7° | 179.9° |
| C26 | C34 | C33 | H33 | 2.2° | 0.1° |
| H26 | C26 | C27 | O7 | 29.4° | 27.0° |
| H26 | C26 | C27 | C28 | 100.8° | 145.4° |
| H26 | C26 | C27 | H27 | 138.3° | 96.4° |
| H26 | C26 | C34 | C29 | 102.9° | 136.2° |
| H26 | C26 | C34 | C33 | 79.0° | 43.9° |
| O7 | C27 | C28 | H27 | 109.2° | 123.5° |
| O7 | C27 | C28 | C29 | 156.2° | 91.9° |
| O7 | C27 | C28 | H281 | 82.3° | 27.0° |
| O7 | C27 | C28 | H282 | 36.2° | 149.2° |
| C28 | C27 | O7 | HO7 | 126.9° | 66.9° |
| C27 | C28 | C29 | H281 | 121.5° | 118.9° |
| C27 | C28 | C29 | H282 | 120.0° | 118.9° |
| C27 | C28 | H281 | H282 | 121.0° | 122.2° |
| C27 | C28 | C29 | C30 | 163.7° | 162.8° |
| C27 | C28 | C29 | C34 | 15.9° | 17.2° |
| H27 | C27 | O7 | HO7 | 114.2° | 56.6° |
| H27 | C27 | C28 | C29 | 94.6° | 144.5° |
| H27 | C27 | C28 | H281 | 26.8° | 96.6° |
| H27 | C27 | C28 | H282 | 145.3° | 25.6° |
| C29 | C28 | H281 | H282 | 121.1° | 122.1° |
| C28 | C29 | C30 | C34 | 179.6° | 180.0° |
| C28 | C29 | C30 | C31 | 179.8° | 180.0° |
| C28 | C29 | C30 | H30 | 0.2° | 0.1° |
| C28 | C29 | C34 | C33 | 177.8° | 179.9° |
| H281 | C28 | C29 | C30 | 42.2° | 43.9° |
| H281 | C28 | C29 | C34 | 137.4° | 136.0° |
| H282 | C28 | C29 | C30 | 76.3° | 78.2° |
| H282 | C28 | C29 | C34 | 104.1° | 101.8° |
| C29 | C30 | C31 | H30 | 180.0° | 179.9° |
| C29 | C30 | C31 | C32 | 0.7° | 0.1° |
| C29 | C30 | C31 | H31 | 179.3° | 180.0° |
| C30 | C29 | C34 | C33 | 1.9° | 0.1° |
| C34 | C29 | C30 | C31 | 0.6° | 0.0° |
| C34 | C29 | C30 | H30 | 179.3° | 179.9° |
| C29 | C34 | C33 | C32 | 4.3° | 0.1° |
| C29 | C34 | C33 | H33 | 175.7° | 180.0° |
| C30 | C31 | C32 | H31 | 180.0° | 180.0° |
| C30 | C31 | C32 | C33 | 1.7° | 0.0° |
| C30 | C31 | C32 | H32 | 178.3° | 180.0° |
| H30 | C30 | C31 | C32 | 179.3° | 180.0° |
| H30 | C30 | C31 | H31 | 0.8° | 0.1° |
| C31 | C32 | C33 | H32 | 180.0° | 180.0° |
| C31 | C32 | C33 | C34 | 4.3° | 0.1° |
| C31 | C32 | C33 | H33 | 175.7° | 180.0° |
| H31 | C31 | C32 | C33 | 178.3° | 180.0° |
| H31 | C31 | C32 | H32 | 1.7° | 0.1° |
| C32 | C33 | C34 | H33 | 180.0° | 179.9° |
| H32 | C32 | C33 | C34 | 175.7° | 179.9° |
| H32 | C32 | C33 | H33 | 4.3° | 0.0° |
