85A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C6 | doub | 1.39Å | 1.44Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.49Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | doub | 1.41Å | 1.48Å | Aromatic |
| C2 | O21 | sing | 1.38Å | 1.42Å | |
| C3 | N11 | sing | 1.42Å | 1.44Å | |
| C3 | C4 | sing | 1.40Å | 1.47Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.42Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | CL8 | sing | 1.73Å | 1.70Å | |
| C5 | C6 | sing | 1.39Å | 1.45Å | Aromatic |
| C6 | N7 | sing | 1.41Å | 1.37Å | |
| N7 | C28 | sing | 1.43Å | 1.43Å | |
| N7 | HN7 | sing | 1.00Å | 1.00Å | |
| C9 | N10 | trip | 1.16Å | 1.15Å | |
| C9 | C18 | sing | 1.43Å | 1.45Å | |
| N11 | C12 | sing | 1.39Å | 1.42Å | |
| N11 | H11 | sing | 1.02Å | 1.00Å | |
| C12 | N13 | sing | 1.39Å | 1.36Å | |
| C12 | O14 | doub | 1.23Å | 1.23Å | |
| N13 | C15 | sing | 1.41Å | 1.39Å | |
| N13 | H13 | sing | 1.02Å | 1.00Å | |
| C15 | C20 | doub | 1.39Å | 1.44Å | Aromatic |
| C15 | N16 | sing | 1.35Å | 1.44Å | Aromatic |
| N16 | C17 | doub | 1.35Å | 1.43Å | Aromatic |
| C17 | O25 | sing | 1.38Å | 1.44Å | |
| C17 | C18 | sing | 1.38Å | 1.48Å | Aromatic |
| C18 | N19 | doub | 1.34Å | 1.39Å | Aromatic |
| N19 | C20 | sing | 1.35Å | 1.39Å | Aromatic |
| C20 | H20 | sing | 1.09Å | 1.08Å | |
| O21 | C22 | sing | 1.43Å | 1.42Å | |
| C22 | C26 | sing | 1.53Å | 1.54Å | |
| C22 | H221 | sing | 1.10Å | 1.10Å | |
| C22 | H222 | sing | 1.10Å | 1.10Å | |
| C23 | C27 | sing | 1.53Å | 1.56Å | |
| C23 | C24 | sing | 1.52Å | 1.55Å | |
| C23 | H231 | sing | 1.10Å | 1.10Å | |
| C23 | H232 | sing | 1.10Å | 1.10Å | |
| C24 | O25 | sing | 1.43Å | 1.44Å | |
| C24 | H241 | sing | 1.10Å | 1.10Å | |
| C24 | H242 | sing | 1.10Å | 1.10Å | |
| C26 | C27 | sing | 1.53Å | 1.55Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.10Å | 1.10Å | |
| C27 | H271 | sing | 1.10Å | 1.10Å | |
| C27 | H272 | sing | 1.10Å | 1.10Å | |
| C28 | C29 | sing | 1.50Å | 1.50Å | |
| C28 | H281 | sing | 1.10Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C29 | C34 | doub | 1.39Å | 1.42Å | Aromatic |
| C29 | C30 | sing | 1.38Å | 1.42Å | Aromatic |
| C30 | C31 | doub | 1.38Å | 1.42Å | Aromatic |
| C30 | H30 | sing | 1.09Å | 1.08Å | |
| C31 | N32 | sing | 1.35Å | 1.37Å | Aromatic |
| C31 | H31 | sing | 1.09Å | 1.08Å | |
| N32 | C33 | doub | 1.35Å | 1.37Å | Aromatic |
| C33 | C34 | sing | 1.39Å | 1.41Å | Aromatic |
| C33 | H33 | sing | 1.09Å | 1.08Å | |
| C34 | H34 | sing | 1.09Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | C2 | 121.2° | 120.7° |
| C6 | C1 | H1 | 119.4° | 117.1° |
| C1 | C6 | C5 | 118.4° | 120.0° |
| C1 | C6 | N7 | 120.3° | 118.6° |
| C2 | C1 | H1 | 119.4° | 122.2° |
| C1 | C2 | C3 | 118.8° | 119.5° |
| C1 | C2 | O21 | 125.7° | 123.7° |
| C3 | C2 | O21 | 115.5° | 116.8° |
| C2 | C3 | N11 | 119.5° | 118.8° |
| C2 | C3 | C4 | 118.2° | 119.0° |
| C2 | O21 | C22 | 118.0° | 116.2° |
| N11 | C3 | C4 | 122.3° | 122.1° |
| C3 | N11 | C12 | 129.7° | 126.5° |
| C3 | N11 | H11 | 115.1° | 115.4° |
| C3 | C4 | C5 | 121.0° | 120.8° |
| C3 | C4 | H4 | 119.5° | 122.4° |
| C5 | C4 | H4 | 119.5° | 116.7° |
| C4 | C5 | CL8 | 117.1° | 118.5° |
| C4 | C5 | C6 | 122.4° | 120.0° |
| CL8 | C5 | C6 | 120.5° | 121.5° |
| C5 | C6 | N7 | 121.3° | 121.4° |
| C6 | N7 | C28 | 125.3° | 122.8° |
| C6 | N7 | HN7 | 104.5° | 116.8° |
| C28 | N7 | HN7 | 104.5° | 120.4° |
| N7 | C28 | C29 | 111.0° | 111.9° |
| N7 | C28 | H281 | 109.0° | 108.0° |
| N7 | C28 | H282 | 108.6° | 107.8° |
| N10 | C9 | C18 | 177.3° | 180.0° |
| C9 | C18 | C17 | 118.9° | 124.7° |
| C9 | C18 | N19 | 120.9° | 113.7° |
| C12 | N11 | H11 | 115.1° | 117.8° |
| N11 | C12 | N13 | 118.2° | 116.6° |
| N11 | C12 | O14 | 124.3° | 124.8° |
| N13 | C12 | O14 | 117.4° | 118.6° |
| C12 | N13 | C15 | 136.3° | 129.8° |
| C12 | N13 | H13 | 111.8° | 114.8° |
| C15 | N13 | H13 | 111.9° | 115.2° |
| N13 | C15 | C20 | 121.4° | 117.1° |
| N13 | C15 | N16 | 119.5° | 122.7° |
| C20 | C15 | N16 | 119.1° | 120.2° |
| C15 | C20 | N19 | 121.5° | 123.0° |
| C15 | C20 | H20 | 119.3° | 122.2° |
| C15 | N16 | C17 | 119.7° | 116.9° |
| N16 | C17 | O25 | 114.4° | 119.4° |
| N16 | C17 | C18 | 118.6° | 122.3° |
| O25 | C17 | C18 | 127.0° | 118.1° |
| C17 | O25 | C24 | 117.7° | 112.4° |
| C17 | C18 | N19 | 120.3° | 121.4° |
| C18 | N19 | C20 | 120.8° | 116.1° |
| N19 | C20 | H20 | 119.2° | 114.8° |
| O21 | C22 | C26 | 110.2° | 110.3° |
| O21 | C22 | H221 | 109.2° | 109.1° |
| O21 | C22 | H222 | 109.1° | 110.5° |
| C26 | C22 | H221 | 109.2° | 107.8° |
| C26 | C22 | H222 | 109.0° | 109.5° |
| C22 | C26 | C27 | 90.4° | 113.9° |
| C22 | C26 | H261 | 116.4° | 110.4° |
| C22 | C26 | H262 | 119.9° | 107.9° |
| H221 | C22 | H222 | 110.1° | 109.7° |
| C27 | C23 | C24 | 93.5° | 113.1° |
| C27 | C23 | H231 | 115.2° | 111.0° |
| C27 | C23 | H232 | 118.3° | 108.6° |
| C23 | C27 | C26 | 118.2° | 116.1° |
| C23 | C27 | H271 | 106.7° | 108.5° |
| C23 | C27 | H272 | 104.6° | 108.6° |
| C24 | C23 | H231 | 115.2° | 109.9° |
| C24 | C23 | H232 | 118.3° | 108.8° |
| C23 | C24 | O25 | 112.2° | 108.2° |
| C23 | C24 | H241 | 108.6° | 110.0° |
| C23 | C24 | H242 | 107.9° | 110.6° |
| H231 | C23 | H232 | 97.9° | 105.1° |
| O25 | C24 | H241 | 108.6° | 107.2° |
| O25 | C24 | H242 | 108.0° | 113.2° |
| H241 | C24 | H242 | 111.6° | 107.5° |
| C27 | C26 | H261 | 116.4° | 110.4° |
| C27 | C26 | H262 | 119.9° | 107.0° |
| C26 | C27 | H271 | 106.6° | 108.9° |
| C26 | C27 | H272 | 104.7° | 108.2° |
| H261 | C26 | H262 | 95.8° | 107.0° |
| H271 | C27 | H272 | 116.6° | 106.0° |
| C29 | C28 | H281 | 109.0° | 110.6° |
| C29 | C28 | H282 | 108.6° | 111.1° |
| C28 | C29 | C34 | 120.4° | 119.7° |
| C28 | C29 | C30 | 120.8° | 119.8° |
| H281 | C28 | H282 | 110.7° | 107.3° |
| C34 | C29 | C30 | 118.8° | 120.5° |
| C29 | C34 | C33 | 118.8° | 117.5° |
| C29 | C34 | H34 | 120.6° | 121.8° |
| C29 | C30 | C31 | 118.8° | 117.5° |
| C29 | C30 | H30 | 120.6° | 121.9° |
| C31 | C30 | H30 | 120.6° | 120.6° |
| C30 | C31 | N32 | 122.5° | 124.1° |
| C30 | C31 | H31 | 118.8° | 120.8° |
| N32 | C31 | H31 | 118.8° | 115.1° |
| C31 | N32 | C33 | 118.5° | 116.3° |
| N32 | C33 | C34 | 122.7° | 124.0° |
| N32 | C33 | H33 | 118.7° | 115.1° |
| C34 | C33 | H33 | 118.6° | 120.8° |
| C33 | C34 | H34 | 120.6° | 120.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | C2 | H1 | 180.0° | 179.8° |
| C6 | C1 | C2 | C3 | 0.3° | 0.2° |
| C6 | C1 | C2 | O21 | 179.3° | 179.7° |
| C1 | C6 | C5 | C4 | 0.2° | 0.1° |
| C1 | C6 | C5 | CL8 | 179.9° | 179.8° |
| C1 | C6 | C5 | N7 | 180.0° | 179.7° |
| C1 | C6 | N7 | C28 | 66.2° | 0.0° |
| C1 | C6 | N7 | HN7 | 173.8° | 179.8° |
| C1 | C2 | C3 | O21 | 179.6° | 179.9° |
| C1 | C2 | C3 | N11 | 179.8° | 178.9° |
| C1 | C2 | C3 | C4 | 0.3° | 0.3° |
| C2 | C1 | C6 | C5 | 0.2° | 0.4° |
| C2 | C1 | C6 | N7 | 179.7° | 179.2° |
| C1 | C2 | O21 | C22 | 54.9° | 14.5° |
| H1 | C1 | C2 | C3 | 179.7° | 179.6° |
| H1 | C1 | C2 | O21 | 0.7° | 0.5° |
| H1 | C1 | C6 | C5 | 179.7° | 179.4° |
| H1 | C1 | C6 | N7 | 0.3° | 0.9° |
| C2 | C3 | N11 | C4 | 179.5° | 178.5° |
| C2 | C3 | C4 | C5 | 0.2° | 0.7° |
| C2 | C3 | C4 | H4 | 179.8° | 176.7° |
| C2 | C3 | N11 | C12 | 164.2° | 166.0° |
| C2 | C3 | N11 | H11 | 15.8° | 7.9° |
| C3 | C2 | O21 | C22 | 125.5° | 165.4° |
| O21 | C2 | C3 | N11 | 0.2° | 1.2° |
| O21 | C2 | C3 | C4 | 179.4° | 179.8° |
| C2 | O21 | C22 | C26 | 134.4° | 172.4° |
| C2 | O21 | C22 | H221 | 14.4° | 54.2° |
| C2 | O21 | C22 | H222 | 106.0° | 66.4° |
| N11 | C3 | C4 | C5 | 179.7° | 179.2° |
| N11 | C3 | C4 | H4 | 0.3° | 1.7° |
| C3 | N11 | C12 | H11 | 180.0° | 173.7° |
| C3 | N11 | C12 | N13 | 174.7° | 167.6° |
| C3 | N11 | C12 | O14 | 4.9° | 12.8° |
| C3 | C4 | C5 | H4 | 180.0° | 177.6° |
| C3 | C4 | C5 | CL8 | 179.9° | 179.3° |
| C3 | C4 | C5 | C6 | 0.2° | 0.5° |
| C4 | C3 | N11 | C12 | 15.4° | 15.5° |
| C4 | C3 | N11 | H11 | 164.6° | 170.6° |
| C4 | C5 | CL8 | C6 | 179.7° | 179.8° |
| C4 | C5 | C6 | N7 | 179.8° | 179.6° |
| H4 | C4 | C5 | CL8 | 0.1° | 3.2° |
| H4 | C4 | C5 | C6 | 179.9° | 177.1° |
| CL8 | C5 | C6 | N7 | 0.1° | 0.2° |
| C5 | C6 | N7 | C28 | 113.8° | 179.7° |
| C5 | C6 | N7 | HN7 | 6.3° | 0.2° |
| C6 | N7 | C28 | HN7 | 120.0° | 179.8° |
| C6 | N7 | C28 | C29 | 158.2° | 178.0° |
| C6 | N7 | C28 | H281 | 81.8° | 60.1° |
| C6 | N7 | C28 | H282 | 38.8° | 55.6° |
| N7 | C28 | C29 | H281 | 120.0° | 120.4° |
| N7 | C28 | C29 | H282 | 119.4° | 120.6° |
| N7 | C28 | H281 | H282 | 119.4° | 116.0° |
| N7 | C28 | C29 | C34 | 77.3° | 90.0° |
| N7 | C28 | C29 | C30 | 102.6° | 90.0° |
| HN7 | N7 | C28 | C29 | 38.2° | 1.8° |
| HN7 | N7 | C28 | H281 | 158.2° | 120.1° |
| HN7 | N7 | C28 | H282 | 81.2° | 124.3° |
| N10 | C9 | C18 | C17 | 136.8° | 17.4° |
| N10 | C9 | C18 | N19 | 42.5° | 158.5° |
| C9 | C18 | C17 | N16 | 179.3° | 178.4° |
| C9 | C18 | C17 | O25 | 0.4° | 6.4° |
| C9 | C18 | C17 | N19 | 179.3° | 175.7° |
| C9 | C18 | N19 | C20 | 179.2° | 177.3° |
| N11 | C12 | N13 | O14 | 179.7° | 179.7° |
| N11 | C12 | N13 | C15 | 0.7° | 4.6° |
| N11 | C12 | N13 | H13 | 179.3° | 178.4° |
| H11 | N11 | C12 | N13 | 5.3° | 18.7° |
| H11 | N11 | C12 | O14 | 175.1° | 161.0° |
| C12 | N13 | C15 | H13 | 180.0° | 177.0° |
| C12 | N13 | C15 | C20 | 168.3° | 176.4° |
| C12 | N13 | C15 | N16 | 12.5° | 2.5° |
| O14 | C12 | N13 | C15 | 179.0° | 175.7° |
| O14 | C12 | N13 | H13 | 1.0° | 1.3° |
| N13 | C15 | C20 | N16 | 179.1° | 178.9° |
| N13 | C15 | N16 | C17 | 178.7° | 179.7° |
| N13 | C15 | C20 | N19 | 178.7° | 178.2° |
| N13 | C15 | C20 | H20 | 1.3° | 0.9° |
| H13 | N13 | C15 | C20 | 11.7° | 0.5° |
| H13 | N13 | C15 | N16 | 167.5° | 179.5° |
| C20 | C15 | N16 | C17 | 0.5° | 0.8° |
| C15 | C20 | N19 | C18 | 0.1° | 0.5° |
| C15 | C20 | N19 | H20 | 180.0° | 179.1° |
| C15 | N16 | C17 | O25 | 179.4° | 177.5° |
| C15 | N16 | C17 | C18 | 0.3° | 2.5° |
| N16 | C15 | C20 | N19 | 0.4° | 0.7° |
| N16 | C15 | C20 | H20 | 179.6° | 179.8° |
| N16 | C17 | O25 | C18 | 179.7° | 175.3° |
| N16 | C17 | C18 | N19 | 0.0° | 2.8° |
| N16 | C17 | O25 | C24 | 82.7° | 53.6° |
| O25 | C17 | C18 | N19 | 179.6° | 177.9° |
| C17 | O25 | C24 | C23 | 166.5° | 136.9° |
| C17 | O25 | C24 | H241 | 73.5° | 104.4° |
| C17 | O25 | C24 | H242 | 47.7° | 14.0° |
| C17 | C18 | N19 | C20 | 0.0° | 1.1° |
| C18 | C17 | O25 | C24 | 97.6° | 131.1° |
| C18 | N19 | C20 | H20 | 179.9° | 179.7° |
| O21 | C22 | C26 | H221 | 120.0° | 119.0° |
| O21 | C22 | C26 | H222 | 119.7° | 121.8° |
| O21 | C22 | H221 | H222 | 119.7° | 121.1° |
| O21 | C22 | C26 | C27 | 72.3° | 81.8° |
| O21 | C22 | C26 | H261 | 47.7° | 43.0° |
| O21 | C22 | C26 | H262 | 162.2° | 159.6° |
| C26 | C22 | H221 | H222 | 119.7° | 119.1° |
| C22 | C26 | C27 | C23 | 106.8° | 66.2° |
| C22 | C26 | C27 | H261 | 120.0° | 124.8° |
| C22 | C26 | C27 | H262 | 125.4° | 119.1° |
| C22 | C26 | H261 | H262 | 127.6° | 117.1° |
| C22 | C26 | C27 | H271 | 133.2° | 56.6° |
| C22 | C26 | C27 | H272 | 9.0° | 171.4° |
| H221 | C22 | C26 | C27 | 167.6° | 159.1° |
| H221 | C22 | C26 | H261 | 72.3° | 76.0° |
| H221 | C22 | C26 | H262 | 42.2° | 40.5° |
| H222 | C22 | C26 | C27 | 47.3° | 39.9° |
| H222 | C22 | C26 | H261 | 167.4° | 164.8° |
| H222 | C22 | C26 | H262 | 78.1° | 78.7° |
| C27 | C23 | C24 | H231 | 120.0° | 124.7° |
| C27 | C23 | C24 | H232 | 124.9° | 120.8° |
| C27 | C23 | H231 | H232 | 126.4° | 117.2° |
| C27 | C23 | C24 | O25 | 61.5° | 171.9° |
| C27 | C23 | C24 | H241 | 178.5° | 55.0° |
| C27 | C23 | C24 | H242 | 57.4° | 63.6° |
| C23 | C27 | C26 | H271 | 120.0° | 122.8° |
| C23 | C27 | C26 | H272 | 115.9° | 122.4° |
| C23 | C27 | C26 | H261 | 133.2° | 58.7° |
| C23 | C27 | C26 | H262 | 18.6° | 174.7° |
| C23 | C27 | H271 | H272 | 116.4° | 116.5° |
| C24 | C23 | H231 | H232 | 126.4° | 116.9° |
| C23 | C24 | O25 | H241 | 120.0° | 118.7° |
| C23 | C24 | O25 | H242 | 118.8° | 122.9° |
| C23 | C24 | H241 | H242 | 118.9° | 120.5° |
| C24 | C23 | C27 | C26 | 135.7° | 62.4° |
| C24 | C23 | C27 | H271 | 104.4° | 174.6° |
| C24 | C23 | C27 | H272 | 19.8° | 59.8° |
| H231 | C23 | C24 | O25 | 58.5° | 63.4° |
| H231 | C23 | C24 | H241 | 61.5° | 179.7° |
| H231 | C23 | C24 | H242 | 177.4° | 61.2° |
| H231 | C23 | C27 | C26 | 104.3° | 61.7° |
| H231 | C23 | C27 | H271 | 15.7° | 61.3° |
| H231 | C23 | C27 | H272 | 139.8° | 176.1° |
| H232 | C23 | C24 | O25 | 173.6° | 51.1° |
| H232 | C23 | C24 | H241 | 53.7° | 65.8° |
| H232 | C23 | C24 | H242 | 67.5° | 175.7° |
| H232 | C23 | C27 | C26 | 10.8° | 176.7° |
| H232 | C23 | C27 | H271 | 130.8° | 53.7° |
| H232 | C23 | C27 | H272 | 105.1° | 61.1° |
| O25 | C24 | H241 | H242 | 118.9° | 122.0° |
| C27 | C26 | H261 | H262 | 127.6° | 116.1° |
| C26 | C27 | H271 | H272 | 116.4° | 116.3° |
| H261 | C26 | C27 | H271 | 13.2° | 178.6° |
| H261 | C26 | C27 | H272 | 111.0° | 63.7° |
| H262 | C26 | C27 | H271 | 101.4° | 62.5° |
| H262 | C26 | C27 | H272 | 134.5° | 52.3° |
| C29 | C28 | H281 | H282 | 119.4° | 121.3° |
| C28 | C29 | C34 | C30 | 179.9° | 180.0° |
| C28 | C29 | C30 | C31 | 179.9° | 180.0° |
| C28 | C29 | C30 | H30 | 0.1° | 0.1° |
| C28 | C29 | C34 | C33 | 179.9° | 180.0° |
| C28 | C29 | C34 | H34 | 0.2° | 0.0° |
| H281 | C28 | C29 | C34 | 162.7° | 149.5° |
| H281 | C28 | C29 | C30 | 17.4° | 30.4° |
| H282 | C28 | C29 | C34 | 42.1° | 30.5° |
| H282 | C28 | C29 | C30 | 138.1° | 149.4° |
| C34 | C29 | C30 | C31 | 0.0° | 0.0° |
| C34 | C29 | C30 | H30 | 180.0° | 180.0° |
| C29 | C34 | C33 | N32 | 0.0° | 0.0° |
| C29 | C34 | C33 | H34 | 180.0° | 180.0° |
| C29 | C34 | C33 | H33 | 180.0° | 180.0° |
| C29 | C30 | C31 | H30 | 180.0° | 180.0° |
| C29 | C30 | C31 | N32 | 0.1° | 0.0° |
| C29 | C30 | C31 | H31 | 180.0° | 180.0° |
| C30 | C29 | C34 | C33 | 0.0° | 0.0° |
| C30 | C29 | C34 | H34 | 180.0° | 180.0° |
| C30 | C31 | N32 | H31 | 180.0° | 180.0° |
| C30 | C31 | N32 | C33 | 0.1° | 0.0° |
| H30 | C30 | C31 | N32 | 179.9° | 180.0° |
| H30 | C30 | C31 | H31 | 0.1° | 0.0° |
| C31 | N32 | C33 | C34 | 0.1° | 0.0° |
| C31 | N32 | C33 | H33 | 179.9° | 180.0° |
| H31 | C31 | N32 | C33 | 179.9° | 180.0° |
| N32 | C33 | C34 | H33 | 180.0° | 179.9° |
| N32 | C33 | C34 | H34 | 180.0° | 180.0° |
| H33 | C33 | C34 | H34 | 0.0° | 0.0° |
