ZGI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S11 | C10 | sing | 1.76Å | 1.75Å | Aromatic |
| S11 | C3 | sing | 1.76Å | 1.77Å | Aromatic |
| O1 | C2 | doub | 1.21Å | 1.22Å | |
| C9 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | C8 | doub | 1.37Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.47Å | 1.48Å | |
| C2 | C12 | sing | 1.51Å | 1.54Å | |
| C10 | C5 | doub | 1.40Å | 1.42Å | Aromatic |
| C3 | N4 | doub | 1.29Å | 1.30Å | Aromatic |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C12 | N20 | sing | 1.46Å | 1.47Å | |
| N20 | C21 | sing | 1.35Å | 1.36Å | |
| O19 | C18 | doub | 1.21Å | 1.23Å | |
| C8 | C7 | sing | 1.39Å | 1.41Å | Aromatic |
| C41 | C45 | sing | 1.53Å | 1.52Å | |
| C5 | N4 | sing | 1.33Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.42Å | 1.41Å | Aromatic |
| C18 | C14 | sing | 1.51Å | 1.53Å | |
| C18 | N17 | sing | 1.35Å | 1.35Å | |
| C43 | C45 | sing | 1.53Å | 1.52Å | |
| C43 | C22 | sing | 1.54Å | 1.53Å | |
| C43 | C40 | sing | 1.54Å | 1.52Å | |
| C14 | C15 | sing | 1.55Å | 1.54Å | |
| C21 | C22 | sing | 1.51Å | 1.54Å | |
| C21 | O44 | doub | 1.21Å | 1.23Å | |
| C45 | C42 | sing | 1.53Å | 1.52Å | |
| C45 | C40 | sing | 1.53Å | 1.51Å | |
| C22 | N23 | sing | 1.48Å | 1.47Å | |
| C7 | C6 | doub | 1.36Å | 1.39Å | Aromatic |
| N17 | C16 | sing | 1.47Å | 1.46Å | |
| C15 | C16 | sing | 1.54Å | 1.54Å | |
| C40 | C39 | sing | 1.54Å | 1.51Å | |
| O38 | C24 | doub | 1.21Å | 1.25Å | |
| N23 | C24 | sing | 1.35Å | 1.35Å | |
| N23 | C39 | sing | 1.48Å | 1.48Å | |
| C24 | C25 | sing | 1.51Å | 1.54Å | |
| C25 | N30 | sing | 1.47Å | 1.46Å | |
| C25 | C26 | sing | 1.53Å | 1.57Å | |
| N30 | C31 | sing | 1.35Å | 1.38Å | |
| C29 | C26 | sing | 1.53Å | 1.54Å | |
| C27 | C26 | sing | 1.53Å | 1.54Å | |
| C36 | C33 | sing | 1.53Å | 1.54Å | |
| N32 | C31 | sing | 1.35Å | 1.36Å | |
| N32 | C33 | sing | 1.46Å | 1.49Å | |
| C26 | C28 | sing | 1.53Å | 1.54Å | |
| C31 | O37 | doub | 1.22Å | 1.25Å | |
| C35 | C33 | sing | 1.53Å | 1.54Å | |
| C33 | C34 | sing | 1.53Å | 1.54Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C16 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.09Å | 1.10Å | |
| C25 | H14 | sing | 1.09Å | 1.10Å | |
| C27 | H15 | sing | 1.09Å | 1.10Å | |
| C27 | H16 | sing | 1.09Å | 1.10Å | |
| C27 | H17 | sing | 1.09Å | 1.10Å | |
| C28 | H18 | sing | 1.09Å | 1.10Å | |
| C28 | H19 | sing | 1.09Å | 1.10Å | |
| C28 | H20 | sing | 1.09Å | 1.10Å | |
| C29 | H21 | sing | 1.09Å | 1.10Å | |
| C29 | H22 | sing | 1.09Å | 1.10Å | |
| C29 | H23 | sing | 1.09Å | 1.10Å | |
| C34 | H24 | sing | 1.09Å | 1.10Å | |
| C34 | H25 | sing | 1.09Å | 1.10Å | |
| C34 | H26 | sing | 1.09Å | 1.10Å | |
| C35 | H27 | sing | 1.09Å | 1.10Å | |
| C35 | H28 | sing | 1.09Å | 1.10Å | |
| C35 | H29 | sing | 1.09Å | 1.10Å | |
| C36 | H30 | sing | 1.09Å | 1.10Å | |
| C36 | H31 | sing | 1.09Å | 1.10Å | |
| C36 | H32 | sing | 1.09Å | 1.10Å | |
| C39 | H33 | sing | 1.09Å | 1.10Å | |
| C39 | H34 | sing | 1.09Å | 1.10Å | |
| C40 | H35 | sing | 1.09Å | 1.10Å | |
| C41 | H36 | sing | 1.09Å | 1.10Å | |
| C41 | H37 | sing | 1.09Å | 1.10Å | |
| C41 | H38 | sing | 1.09Å | 1.10Å | |
| C42 | H39 | sing | 1.09Å | 1.10Å | |
| C42 | H40 | sing | 1.09Å | 1.10Å | |
| C42 | H41 | sing | 1.09Å | 1.10Å | |
| C43 | H42 | sing | 1.09Å | 1.10Å | |
| N17 | H43 | sing | 0.97Å | 1.00Å | |
| N20 | H44 | sing | 0.97Å | 1.00Å | |
| N30 | H45 | sing | 0.97Å | 1.00Å | |
| N32 | H46 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | S11 | C3 | 88.0° | 90.3° |
| S11 | C10 | C9 | 129.2° | 131.4° |
| S11 | C10 | C5 | 109.7° | 108.3° |
| S11 | C3 | C2 | 118.5° | 124.9° |
| S11 | C3 | N4 | 116.3° | 110.3° |
| O1 | C2 | C3 | 118.4° | 120.0° |
| O1 | C2 | C12 | 123.2° | 120.0° |
| C10 | C9 | C8 | 118.0° | 120.0° |
| C9 | C10 | C5 | 121.1° | 120.3° |
| C10 | C9 | H3 | 121.0° | 120.0° |
| C9 | C8 | C7 | 121.5° | 120.1° |
| C9 | C8 | H2 | 119.2° | 120.0° |
| C8 | C9 | H3 | 121.0° | 120.0° |
| C3 | C2 | C12 | 118.2° | 120.0° |
| C2 | C3 | N4 | 125.2° | 124.8° |
| C2 | C12 | C13 | 113.8° | 109.5° |
| C2 | C12 | N20 | 111.1° | 109.5° |
| C2 | C12 | H9 | 105.2° | 109.5° |
| C10 | C5 | N4 | 114.9° | 112.9° |
| C10 | C5 | C6 | 120.2° | 118.2° |
| C3 | N4 | C5 | 111.1° | 118.2° |
| C12 | C13 | C14 | 111.0° | 109.5° |
| C13 | C12 | N20 | 114.4° | 109.5° |
| C13 | C12 | H9 | 105.4° | 109.4° |
| C12 | C13 | H10 | 109.1° | 109.5° |
| C12 | C13 | H11 | 109.1° | 109.5° |
| C13 | C14 | C18 | 112.0° | 110.5° |
| C13 | C14 | C15 | 116.6° | 110.5° |
| C14 | C13 | H10 | 109.1° | 109.4° |
| C14 | C13 | H11 | 109.1° | 109.4° |
| C13 | C14 | H12 | 108.0° | 110.4° |
| C12 | N20 | C21 | 120.6° | 120.0° |
| N20 | C12 | H9 | 106.1° | 109.5° |
| C12 | N20 | H44 | 119.7° | 120.0° |
| N20 | C21 | C22 | 116.3° | 120.0° |
| N20 | C21 | O44 | 122.6° | 120.0° |
| C21 | N20 | H44 | 119.7° | 119.9° |
| O19 | C18 | C14 | 125.4° | 124.9° |
| O19 | C18 | N17 | 125.9° | 124.9° |
| C8 | C7 | C6 | 120.7° | 120.9° |
| C8 | C7 | H1 | 119.6° | 119.6° |
| C7 | C8 | H2 | 119.3° | 119.9° |
| C41 | C45 | C43 | 115.3° | 117.5° |
| C41 | C45 | C42 | 112.8° | 115.5° |
| C41 | C45 | C40 | 114.8° | 117.5° |
| C45 | C41 | H36 | 109.5° | 109.5° |
| C45 | C41 | H37 | 109.5° | 109.5° |
| C45 | C41 | H38 | 109.4° | 109.5° |
| N4 | C5 | C6 | 124.9° | 128.9° |
| C5 | C6 | C7 | 118.6° | 120.5° |
| C5 | C6 | H4 | 120.7° | 119.7° |
| C14 | C18 | N17 | 108.0° | 110.1° |
| C18 | C14 | C15 | 104.0° | 104.2° |
| C18 | C14 | H12 | 108.0° | 110.6° |
| C18 | N17 | C16 | 113.8° | 111.2° |
| C18 | N17 | H43 | 123.1° | 124.4° |
| C45 | C43 | C22 | 120.5° | 118.1° |
| C45 | C43 | C40 | 59.8° | 59.7° |
| C43 | C45 | C42 | 122.3° | 117.4° |
| C43 | C45 | C40 | 60.0° | 60.6° |
| C45 | C43 | H42 | 118.1° | 119.5° |
| C22 | C43 | C40 | 107.6° | 105.0° |
| C43 | C22 | C21 | 109.7° | 110.4° |
| C43 | C22 | N23 | 104.1° | 104.6° |
| C43 | C22 | H13 | 110.8° | 110.5° |
| C22 | C43 | H42 | 117.9° | 117.6° |
| C43 | C40 | C45 | 60.3° | 59.7° |
| C43 | C40 | C39 | 108.5° | 104.9° |
| C43 | C40 | H35 | 118.1° | 121.8° |
| C40 | C43 | H42 | 118.2° | 123.1° |
| C14 | C15 | C16 | 104.4° | 101.7° |
| C14 | C15 | H7 | 110.7° | 111.0° |
| C14 | C15 | H8 | 110.7° | 111.0° |
| C15 | C14 | H12 | 107.8° | 110.5° |
| C22 | C21 | O44 | 121.1° | 120.0° |
| C21 | C22 | N23 | 109.8° | 110.4° |
| C21 | C22 | H13 | 110.6° | 110.3° |
| C42 | C45 | C40 | 122.0° | 117.4° |
| C45 | C42 | H39 | 109.5° | 109.5° |
| C45 | C42 | H40 | 109.5° | 109.5° |
| C45 | C42 | H41 | 109.5° | 109.5° |
| C45 | C40 | C39 | 119.5° | 118.2° |
| C45 | C40 | H35 | 118.1° | 120.3° |
| C22 | N23 | C24 | 118.5° | 127.9° |
| C22 | N23 | C39 | 112.8° | 104.3° |
| N23 | C22 | H13 | 111.6° | 110.4° |
| C6 | C7 | H1 | 119.6° | 119.5° |
| C7 | C6 | H4 | 120.7° | 119.8° |
| N17 | C16 | C15 | 102.0° | 105.6° |
| N17 | C16 | H5 | 111.3° | 110.3° |
| N17 | C16 | H6 | 111.3° | 110.2° |
| C16 | N17 | H43 | 123.1° | 124.5° |
| C15 | C16 | H5 | 111.3° | 110.2° |
| C15 | C16 | H6 | 111.3° | 110.2° |
| C16 | C15 | H7 | 110.7° | 111.0° |
| C16 | C15 | H8 | 110.7° | 110.9° |
| C40 | C39 | N23 | 104.1° | 104.6° |
| C40 | C39 | H33 | 110.8° | 110.4° |
| C40 | C39 | H34 | 110.8° | 110.4° |
| C39 | C40 | H35 | 118.1° | 117.6° |
| O38 | C24 | N23 | 120.3° | 120.0° |
| O38 | C24 | C25 | 120.2° | 120.0° |
| C24 | N23 | C39 | 126.9° | 127.8° |
| N23 | C24 | C25 | 119.4° | 120.0° |
| N23 | C39 | H33 | 110.8° | 110.4° |
| N23 | C39 | H34 | 110.8° | 110.5° |
| C24 | C25 | N30 | 108.3° | 109.5° |
| C24 | C25 | C26 | 114.4° | 109.5° |
| C24 | C25 | H14 | 107.2° | 109.5° |
| N30 | C25 | C26 | 111.4° | 109.5° |
| C25 | N30 | C31 | 119.3° | 120.0° |
| N30 | C25 | H14 | 108.3° | 109.5° |
| C25 | N30 | H45 | 120.3° | 120.0° |
| C25 | C26 | C29 | 108.8° | 109.5° |
| C25 | C26 | C27 | 112.7° | 109.4° |
| C25 | C26 | C28 | 109.0° | 109.5° |
| C26 | C25 | H14 | 106.9° | 109.5° |
| N30 | C31 | N32 | 114.2° | 120.0° |
| N30 | C31 | O37 | 121.5° | 120.0° |
| C31 | N30 | H45 | 120.4° | 120.0° |
| C29 | C26 | C27 | 108.9° | 109.4° |
| C29 | C26 | C28 | 108.2° | 109.5° |
| C26 | C29 | H21 | 109.5° | 109.5° |
| C26 | C29 | H22 | 109.5° | 109.5° |
| C26 | C29 | H23 | 109.5° | 109.4° |
| C27 | C26 | C28 | 109.0° | 109.5° |
| C26 | C27 | H15 | 109.5° | 109.5° |
| C26 | C27 | H16 | 109.5° | 109.5° |
| C26 | C27 | H17 | 109.5° | 109.5° |
| C36 | C33 | N32 | 110.2° | 109.5° |
| C36 | C33 | C35 | 109.3° | 109.5° |
| C36 | C33 | C34 | 110.9° | 109.5° |
| C33 | C36 | H30 | 109.5° | 109.4° |
| C33 | C36 | H31 | 109.4° | 109.4° |
| C33 | C36 | H32 | 109.5° | 109.5° |
| C31 | N32 | C33 | 125.7° | 120.0° |
| N32 | C31 | O37 | 124.2° | 120.0° |
| C31 | N32 | H46 | 117.2° | 120.0° |
| N32 | C33 | C35 | 106.0° | 109.5° |
| N32 | C33 | C34 | 110.9° | 109.5° |
| C33 | N32 | H46 | 117.2° | 120.0° |
| C26 | C28 | H18 | 109.5° | 109.5° |
| C26 | C28 | H19 | 109.5° | 109.5° |
| C26 | C28 | H20 | 109.5° | 109.5° |
| C35 | C33 | C34 | 109.3° | 109.4° |
| C33 | C35 | H27 | 109.5° | 109.5° |
| C33 | C35 | H28 | 109.5° | 109.5° |
| C33 | C35 | H29 | 109.4° | 109.5° |
| C33 | C34 | H24 | 109.5° | 109.4° |
| C33 | C34 | H25 | 109.5° | 109.4° |
| C33 | C34 | H26 | 109.4° | 109.4° |
| H5 | C16 | H6 | 109.5° | 110.2° |
| H7 | C15 | H8 | 109.5° | 110.9° |
| H10 | C13 | H11 | 109.5° | 109.5° |
| H15 | C27 | H16 | 109.5° | 109.4° |
| H15 | C27 | H17 | 109.5° | 109.5° |
| H16 | C27 | H17 | 109.4° | 109.4° |
| H18 | C28 | H19 | 109.4° | 109.5° |
| H18 | C28 | H20 | 109.5° | 109.5° |
| H19 | C28 | H20 | 109.5° | 109.5° |
| H21 | C29 | H22 | 109.5° | 109.5° |
| H21 | C29 | H23 | 109.4° | 109.5° |
| H22 | C29 | H23 | 109.5° | 109.4° |
| H24 | C34 | H25 | 109.5° | 109.5° |
| H24 | C34 | H26 | 109.5° | 109.6° |
| H25 | C34 | H26 | 109.5° | 109.5° |
| H27 | C35 | H28 | 109.4° | 109.5° |
| H27 | C35 | H29 | 109.5° | 109.4° |
| H28 | C35 | H29 | 109.5° | 109.5° |
| H30 | C36 | H31 | 109.5° | 109.5° |
| H30 | C36 | H32 | 109.5° | 109.5° |
| H31 | C36 | H32 | 109.5° | 109.5° |
| H33 | C39 | H34 | 109.5° | 110.4° |
| H36 | C41 | H37 | 109.5° | 109.4° |
| H36 | C41 | H38 | 109.5° | 109.4° |
| H37 | C41 | H38 | 109.5° | 109.5° |
| H39 | C42 | H40 | 109.5° | 109.5° |
| H39 | C42 | H41 | 109.5° | 109.5° |
| H40 | C42 | H41 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S11 | C10 | C9 | C5 | 179.8° | 179.9° |
| S11 | C10 | C9 | C8 | 179.9° | 179.9° |
| C10 | S11 | C3 | C2 | 178.6° | 180.0° |
| C10 | S11 | C3 | N4 | 1.1° | 0.2° |
| S11 | C10 | C5 | N4 | 0.1° | 0.1° |
| S11 | C10 | C5 | C6 | 179.9° | 179.8° |
| S11 | C10 | C9 | H3 | 0.1° | 0.1° |
| S11 | C3 | C2 | O1 | 30.5° | 173.6° |
| C3 | S11 | C10 | C9 | 179.6° | 179.9° |
| S11 | C3 | C2 | N4 | 177.3° | 179.8° |
| S11 | C3 | C2 | C12 | 154.5° | 6.6° |
| C3 | S11 | C10 | C5 | 0.6° | 0.2° |
| S11 | C3 | N4 | C5 | 1.2° | 0.2° |
| O1 | C2 | C3 | C12 | 175.1° | 179.7° |
| O1 | C2 | C3 | N4 | 146.9° | 6.1° |
| O1 | C2 | C12 | C13 | 6.8° | 90.8° |
| O1 | C2 | C12 | N20 | 124.0° | 29.2° |
| O1 | C2 | C12 | H9 | 121.7° | 149.3° |
| C10 | C9 | C8 | H3 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 0.1° | 0.0° |
| C9 | C10 | C5 | N4 | 179.9° | 180.0° |
| C9 | C10 | C5 | C6 | 0.1° | 0.1° |
| C10 | C9 | C8 | H2 | 179.9° | 179.9° |
| C8 | C9 | C10 | C5 | 0.1° | 0.0° |
| C9 | C8 | C7 | H2 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 0.0° | 0.0° |
| C9 | C8 | C7 | H1 | 180.0° | 179.9° |
| C3 | C2 | C12 | C13 | 168.0° | 88.9° |
| C3 | C2 | C12 | N20 | 61.2° | 151.0° |
| C2 | C3 | N4 | C5 | 178.6° | 180.0° |
| C3 | C2 | C12 | H9 | 53.2° | 31.0° |
| C12 | C2 | C3 | N4 | 28.2° | 173.6° |
| C2 | C12 | C13 | N20 | 129.2° | 120.0° |
| C2 | C12 | C13 | H9 | 114.8° | 120.0° |
| C2 | C12 | C13 | C14 | 149.3° | 68.3° |
| C2 | C12 | N20 | H9 | 113.9° | 120.0° |
| C2 | C12 | N20 | C21 | 104.0° | 150.8° |
| C2 | C12 | C13 | H10 | 90.4° | 171.7° |
| C2 | C12 | C13 | H11 | 29.1° | 51.7° |
| C2 | C12 | N20 | H44 | 76.0° | 29.3° |
| C10 | C5 | N4 | C3 | 0.7° | 0.0° |
| C10 | C5 | N4 | C6 | 180.0° | 179.9° |
| C10 | C5 | C6 | C7 | 0.1° | 0.1° |
| C5 | C10 | C9 | H3 | 179.8° | 179.9° |
| C10 | C5 | C6 | H4 | 179.9° | 179.9° |
| C3 | N4 | C5 | C6 | 179.3° | 180.0° |
| C12 | C13 | C14 | H10 | 120.2° | 120.0° |
| C12 | C13 | C14 | H11 | 120.2° | 120.0° |
| C13 | C12 | N20 | H9 | 115.7° | 119.9° |
| C13 | C12 | N20 | C21 | 125.5° | 89.2° |
| C12 | C13 | C14 | C18 | 173.1° | 73.9° |
| C12 | C13 | C14 | C15 | 67.2° | 171.3° |
| C12 | C13 | H10 | H11 | 119.3° | 120.0° |
| C12 | C13 | C14 | H12 | 54.2° | 48.8° |
| C13 | C12 | N20 | H44 | 54.5° | 90.7° |
| C14 | C13 | C12 | N20 | 81.5° | 171.7° |
| C13 | C14 | C18 | O19 | 57.1° | 77.5° |
| C13 | C14 | C18 | C15 | 126.8° | 118.7° |
| C13 | C14 | C18 | H12 | 118.8° | 122.5° |
| C13 | C14 | C18 | N17 | 132.7° | 102.5° |
| C13 | C14 | C15 | H12 | 121.6° | 122.5° |
| C13 | C14 | C15 | C16 | 144.6° | 93.9° |
| C13 | C14 | C15 | H7 | 25.4° | 148.0° |
| C13 | C14 | C15 | H8 | 96.3° | 24.2° |
| C14 | C13 | C12 | H9 | 34.6° | 51.7° |
| C14 | C13 | H10 | H11 | 119.3° | 119.9° |
| C12 | N20 | C21 | H44 | 180.0° | 180.0° |
| C12 | N20 | C21 | C22 | 162.5° | 175.0° |
| C12 | N20 | C21 | O44 | 16.1° | 5.1° |
| N20 | C12 | C13 | H10 | 38.7° | 51.7° |
| N20 | C12 | C13 | H11 | 158.3° | 68.3° |
| N20 | C21 | C22 | C43 | 107.6° | 83.3° |
| N20 | C21 | C22 | O44 | 178.6° | 180.0° |
| N20 | C21 | C22 | N23 | 138.6° | 161.5° |
| C21 | N20 | C12 | H9 | 9.9° | 30.7° |
| N20 | C21 | C22 | H13 | 14.9° | 39.1° |
| O19 | C18 | C14 | N17 | 170.2° | 180.0° |
| O19 | C18 | C14 | C15 | 176.1° | 163.7° |
| O19 | C18 | N17 | C16 | 157.3° | 179.6° |
| O19 | C18 | C14 | H12 | 61.7° | 45.0° |
| O19 | C18 | N17 | H43 | 22.7° | 0.4° |
| C8 | C7 | C6 | C5 | 0.0° | 0.1° |
| C8 | C7 | C6 | H1 | 180.0° | 179.9° |
| C7 | C8 | C9 | H3 | 179.9° | 179.9° |
| C8 | C7 | C6 | H4 | 180.0° | 180.0° |
| C41 | C45 | C43 | C42 | 143.8° | 144.7° |
| C41 | C45 | C43 | C40 | 105.2° | 107.7° |
| C41 | C45 | C43 | C22 | 161.3° | 160.8° |
| C41 | C45 | C42 | C40 | 143.1° | 145.4° |
| C41 | C45 | C40 | C39 | 158.4° | 160.8° |
| C41 | C45 | C40 | H35 | 2.0° | 3.8° |
| C45 | C41 | H36 | H37 | 120.0° | 120.0° |
| C45 | C41 | H36 | H38 | 120.0° | 120.0° |
| C45 | C41 | H37 | H38 | 120.0° | 120.1° |
| C41 | C45 | C42 | H39 | 180.0° | 85.6° |
| C41 | C45 | C42 | H40 | 60.0° | 154.4° |
| C41 | C45 | C42 | H41 | 60.0° | 34.4° |
| C41 | C45 | C43 | H42 | 2.8° | 5.7° |
| N4 | C5 | C6 | C7 | 180.0° | 179.9° |
| N4 | C5 | C6 | H4 | 0.0° | 0.0° |
| C5 | C6 | C7 | H4 | 180.0° | 179.9° |
| C5 | C6 | C7 | H1 | 180.0° | 180.0° |
| C18 | C14 | C15 | H12 | 114.5° | 118.8° |
| C14 | C18 | N17 | C16 | 12.8° | 0.5° |
| C18 | C14 | C15 | C16 | 20.7° | 24.8° |
| C18 | C14 | C15 | H7 | 98.5° | 93.3° |
| C18 | C14 | C15 | H8 | 139.9° | 142.9° |
| C18 | C14 | C13 | H10 | 52.9° | 46.2° |
| C18 | C14 | C13 | H11 | 66.7° | 166.1° |
| C14 | C18 | N17 | H43 | 167.2° | 179.6° |
| N17 | C18 | C14 | C15 | 5.9° | 16.2° |
| C18 | N17 | C16 | H43 | 180.0° | 179.9° |
| C18 | N17 | C16 | C15 | 25.7° | 17.1° |
| C18 | N17 | C16 | H5 | 93.1° | 102.0° |
| C18 | N17 | C16 | H6 | 144.5° | 136.1° |
| N17 | C18 | C14 | H12 | 108.5° | 135.0° |
| C45 | C43 | C22 | C40 | 64.7° | 63.3° |
| C45 | C43 | C22 | H42 | 158.5° | 155.6° |
| C45 | C43 | C40 | H42 | 107.8° | 107.5° |
| C45 | C43 | C22 | C21 | 171.2° | 158.3° |
| C43 | C45 | C42 | C40 | 72.4° | 69.2° |
| C45 | C43 | C22 | N23 | 53.7° | 39.5° |
| C45 | C43 | C40 | C39 | 114.0° | 114.2° |
| C45 | C43 | C22 | H13 | 66.4° | 79.4° |
| C45 | C43 | C40 | H35 | 108.1° | 109.0° |
| C43 | C45 | C41 | H36 | 180.0° | 60.0° |
| C43 | C45 | C41 | H37 | 60.0° | 180.0° |
| C43 | C45 | C41 | H38 | 60.0° | 60.0° |
| C43 | C45 | C42 | H39 | 35.4° | 59.8° |
| C43 | C45 | C42 | H40 | 155.4° | 60.2° |
| C43 | C45 | C42 | H41 | 84.6° | 179.8° |
| C22 | C43 | C40 | H42 | 136.6° | 138.4° |
| C43 | C22 | C21 | N23 | 113.8° | 115.2° |
| C43 | C22 | C21 | H13 | 122.5° | 122.4° |
| C43 | C22 | C21 | O44 | 73.8° | 96.7° |
| C22 | C43 | C45 | C42 | 17.5° | 16.1° |
| C43 | C22 | N23 | H13 | 119.5° | 118.9° |
| C22 | C43 | C40 | C39 | 1.6° | 0.0° |
| C43 | C22 | N23 | C24 | 176.7° | 140.4° |
| C43 | C22 | N23 | C39 | 17.4° | 39.6° |
| C22 | C43 | C40 | H35 | 136.3° | 136.9° |
| C40 | C43 | C22 | C21 | 106.4° | 95.0° |
| C40 | C43 | C22 | N23 | 11.0° | 23.8° |
| C43 | C40 | C39 | H35 | 137.9° | 139.0° |
| C43 | C40 | C39 | N23 | 8.5° | 23.9° |
| C40 | C43 | C22 | H13 | 131.1° | 142.7° |
| C43 | C40 | C39 | H33 | 110.7° | 94.9° |
| C43 | C40 | C39 | H34 | 127.6° | 142.7° |
| C14 | C15 | C16 | N17 | 27.1° | 25.5° |
| C14 | C15 | C16 | H7 | 119.2° | 118.1° |
| C14 | C15 | C16 | H8 | 119.2° | 118.2° |
| C14 | C15 | C16 | H5 | 91.7° | 93.6° |
| C14 | C15 | C16 | H6 | 145.9° | 144.5° |
| C14 | C15 | H7 | H8 | 122.3° | 123.9° |
| C15 | C14 | C13 | H10 | 172.6° | 68.6° |
| C15 | C14 | C13 | H11 | 53.0° | 51.3° |
| C21 | C22 | N23 | H13 | 123.1° | 122.3° |
| C21 | C22 | N23 | C24 | 65.9° | 100.8° |
| C21 | C22 | N23 | C39 | 100.0° | 79.2° |
| C21 | C22 | C43 | H42 | 30.3° | 46.2° |
| C22 | C21 | N20 | H44 | 17.5° | 5.0° |
| O44 | C21 | C22 | N23 | 40.0° | 18.6° |
| O44 | C21 | C22 | H13 | 163.7° | 140.9° |
| O44 | C21 | N20 | H44 | 163.9° | 175.0° |
| C42 | C45 | C40 | C39 | 15.9° | 16.1° |
| C42 | C45 | C40 | H35 | 140.5° | 140.9° |
| C42 | C45 | C41 | H36 | 32.8° | 85.4° |
| C42 | C45 | C41 | H37 | 152.8° | 34.6° |
| C42 | C45 | C41 | H38 | 87.2° | 154.6° |
| C45 | C42 | H39 | H40 | 120.0° | 120.0° |
| C45 | C42 | H39 | H41 | 120.0° | 120.0° |
| C45 | C42 | H40 | H41 | 120.0° | 120.0° |
| C42 | C45 | C43 | H42 | 141.0° | 139.0° |
| C45 | C40 | C39 | H35 | 156.4° | 157.6° |
| C45 | C40 | C39 | N23 | 57.3° | 39.5° |
| C45 | C40 | C39 | H33 | 176.4° | 158.3° |
| C45 | C40 | C39 | H34 | 61.9° | 79.4° |
| C40 | C45 | C41 | H36 | 113.0° | 129.2° |
| C40 | C45 | C41 | H37 | 6.9° | 110.8° |
| C40 | C45 | C41 | H38 | 126.9° | 9.3° |
| C40 | C45 | C42 | H39 | 36.9° | 129.0° |
| C40 | C45 | C42 | H40 | 83.1° | 9.0° |
| C40 | C45 | C42 | H41 | 156.9° | 111.0° |
| C22 | N23 | C39 | C40 | 16.4° | 39.6° |
| C22 | N23 | C24 | O38 | 11.5° | 5.4° |
| C22 | N23 | C24 | C39 | 163.7° | 179.9° |
| C22 | N23 | C24 | C25 | 168.8° | 174.7° |
| C22 | N23 | C39 | H33 | 102.7° | 79.2° |
| C22 | N23 | C39 | H34 | 135.6° | 158.4° |
| N23 | C22 | C43 | H42 | 147.7° | 165.0° |
| C6 | C7 | C8 | H2 | 180.0° | 180.0° |
| N17 | C16 | C15 | H5 | 118.8° | 119.1° |
| N17 | C16 | C15 | H6 | 118.8° | 119.0° |
| N17 | C16 | H5 | H6 | 123.5° | 121.9° |
| N17 | C16 | C15 | H7 | 92.1° | 92.6° |
| N17 | C16 | C15 | H8 | 146.3° | 143.7° |
| C15 | C16 | H5 | H6 | 123.4° | 121.9° |
| C16 | C15 | H7 | H8 | 122.4° | 123.7° |
| C16 | C15 | C14 | H12 | 93.9° | 143.6° |
| C15 | C16 | N17 | H43 | 154.3° | 163.0° |
| C40 | C39 | N23 | C24 | 179.0° | 140.4° |
| C40 | C39 | N23 | H33 | 119.2° | 118.8° |
| C40 | C39 | N23 | H34 | 119.1° | 118.8° |
| C40 | C39 | H33 | H34 | 122.5° | 122.4° |
| C39 | C40 | C43 | H42 | 138.1° | 138.3° |
| O38 | C24 | N23 | C25 | 179.8° | 179.9° |
| O38 | C24 | N23 | C39 | 175.2° | 174.7° |
| O38 | C24 | C25 | N30 | 60.3° | 29.1° |
| O38 | C24 | C25 | C26 | 64.6° | 90.9° |
| O38 | C24 | C25 | H14 | 177.0° | 149.1° |
| N23 | C24 | C25 | N30 | 119.4° | 151.0° |
| N23 | C24 | C25 | C26 | 115.6° | 89.0° |
| C24 | N23 | C22 | H13 | 57.1° | 21.4° |
| N23 | C24 | C25 | H14 | 2.7° | 31.0° |
| C24 | N23 | C39 | H33 | 61.8° | 100.8° |
| C24 | N23 | C39 | H34 | 59.9° | 21.6° |
| C39 | N23 | C24 | C25 | 5.0° | 5.2° |
| C39 | N23 | C22 | H13 | 136.9° | 158.5° |
| N23 | C39 | H33 | H34 | 122.5° | 122.4° |
| N23 | C39 | C40 | H35 | 146.3° | 162.9° |
| C24 | C25 | N30 | C26 | 126.7° | 120.0° |
| C24 | C25 | N30 | H14 | 116.0° | 120.0° |
| C24 | C25 | C26 | H14 | 118.6° | 120.0° |
| C24 | C25 | N30 | C31 | 108.3° | 154.9° |
| C24 | C25 | C26 | C29 | 67.4° | 178.4° |
| C24 | C25 | C26 | C27 | 53.6° | 58.4° |
| C24 | C25 | C26 | C28 | 174.8° | 61.6° |
| C24 | C25 | N30 | H45 | 71.8° | 25.0° |
| N30 | C25 | C26 | H14 | 118.2° | 120.0° |
| C25 | N30 | C31 | H45 | 180.0° | 179.9° |
| N30 | C25 | C26 | C29 | 55.9° | 58.3° |
| N30 | C25 | C26 | C27 | 176.8° | 61.6° |
| C25 | N30 | C31 | N32 | 164.7° | 180.0° |
| N30 | C25 | C26 | C28 | 61.9° | 178.4° |
| C25 | N30 | C31 | O37 | 15.5° | 0.0° |
| C26 | C25 | N30 | C31 | 125.0° | 85.0° |
| C25 | C26 | C29 | C27 | 123.2° | 120.0° |
| C25 | C26 | C29 | C28 | 118.3° | 120.0° |
| C25 | C26 | C27 | C28 | 121.2° | 120.0° |
| C25 | C26 | C27 | H15 | 180.0° | 60.0° |
| C25 | C26 | C27 | H16 | 60.0° | 180.0° |
| C25 | C26 | C27 | H17 | 60.0° | 60.1° |
| C25 | C26 | C28 | H18 | 180.0° | 61.5° |
| C25 | C26 | C28 | H19 | 60.0° | 178.5° |
| C25 | C26 | C28 | H20 | 60.0° | 58.5° |
| C25 | C26 | C29 | H21 | 180.0° | 60.0° |
| C25 | C26 | C29 | H22 | 60.0° | 180.0° |
| C25 | C26 | C29 | H23 | 60.0° | 60.0° |
| C26 | C25 | N30 | H45 | 54.9° | 95.1° |
| N30 | C31 | N32 | O37 | 179.8° | 179.9° |
| N30 | C31 | N32 | C33 | 175.7° | 179.9° |
| C31 | N30 | C25 | H14 | 7.7° | 35.0° |
| N30 | C31 | N32 | H46 | 4.2° | 0.0° |
| C29 | C26 | C27 | C28 | 117.9° | 120.0° |
| C29 | C26 | C25 | H14 | 174.1° | 61.6° |
| C29 | C26 | C27 | H15 | 59.2° | 180.0° |
| C29 | C26 | C27 | H16 | 60.8° | 60.0° |
| C29 | C26 | C27 | H17 | 179.2° | 60.0° |
| C29 | C26 | C28 | H18 | 61.8° | 58.6° |
| C29 | C26 | C28 | H19 | 178.2° | 61.5° |
| C29 | C26 | C28 | H20 | 58.2° | 178.6° |
| C26 | C29 | H21 | H22 | 120.0° | 120.1° |
| C26 | C29 | H21 | H23 | 120.0° | 119.9° |
| C26 | C29 | H22 | H23 | 120.0° | 120.0° |
| C27 | C26 | C25 | H14 | 65.0° | 178.4° |
| C26 | C27 | H15 | H16 | 120.0° | 120.0° |
| C26 | C27 | H15 | H17 | 120.0° | 120.1° |
| C26 | C27 | H16 | H17 | 120.0° | 120.0° |
| C27 | C26 | C28 | H18 | 56.5° | 178.5° |
| C27 | C26 | C28 | H19 | 63.5° | 58.5° |
| C27 | C26 | C28 | H20 | 176.5° | 61.5° |
| C27 | C26 | C29 | H21 | 56.8° | 60.0° |
| C27 | C26 | C29 | H22 | 176.8° | 60.0° |
| C27 | C26 | C29 | H23 | 63.2° | 180.0° |
| C36 | C33 | N32 | C31 | 64.1° | 180.0° |
| C36 | C33 | N32 | C35 | 118.2° | 120.0° |
| C36 | C33 | N32 | C34 | 123.2° | 120.0° |
| C36 | C33 | C35 | C34 | 121.6° | 120.0° |
| C36 | C33 | C34 | H24 | 180.0° | 180.0° |
| C36 | C33 | C34 | H25 | 60.0° | 60.1° |
| C36 | C33 | C34 | H26 | 60.0° | 60.0° |
| C36 | C33 | C35 | H27 | 180.0° | 60.0° |
| C36 | C33 | C35 | H28 | 60.0° | 60.0° |
| C36 | C33 | C35 | H29 | 60.0° | 180.0° |
| C33 | C36 | H30 | H31 | 120.0° | 119.9° |
| C33 | C36 | H30 | H32 | 120.0° | 120.0° |
| C33 | C36 | H31 | H32 | 120.0° | 120.0° |
| C36 | C33 | N32 | H46 | 115.9° | 0.0° |
| C31 | N32 | C33 | H46 | 180.0° | 180.0° |
| C31 | N32 | C33 | C35 | 177.7° | 60.0° |
| C31 | N32 | C33 | C34 | 59.1° | 60.0° |
| N32 | C31 | N30 | H45 | 15.3° | 0.1° |
| C33 | N32 | C31 | O37 | 4.1° | 0.0° |
| N32 | C33 | C35 | C34 | 119.6° | 120.0° |
| N32 | C33 | C34 | H24 | 57.2° | 59.9° |
| N32 | C33 | C34 | H25 | 62.8° | 60.0° |
| N32 | C33 | C34 | H26 | 177.2° | 180.0° |
| N32 | C33 | C35 | H27 | 61.2° | 179.9° |
| N32 | C33 | C35 | H28 | 178.8° | 60.1° |
| N32 | C33 | C35 | H29 | 58.8° | 60.0° |
| N32 | C33 | C36 | H30 | 180.0° | 60.0° |
| N32 | C33 | C36 | H31 | 60.0° | 60.0° |
| N32 | C33 | C36 | H32 | 60.0° | 180.0° |
| C28 | C26 | C25 | H14 | 56.2° | 58.4° |
| C28 | C26 | C27 | H15 | 58.8° | 60.0° |
| C28 | C26 | C27 | H16 | 178.8° | 60.0° |
| C28 | C26 | C27 | H17 | 61.3° | 179.9° |
| C26 | C28 | H18 | H19 | 120.0° | 120.0° |
| C26 | C28 | H18 | H20 | 120.0° | 120.0° |
| C26 | C28 | H19 | H20 | 120.0° | 120.0° |
| C28 | C26 | C29 | H21 | 61.7° | 180.0° |
| C28 | C26 | C29 | H22 | 58.3° | 59.9° |
| C28 | C26 | C29 | H23 | 178.3° | 60.0° |
| O37 | C31 | N30 | H45 | 164.5° | 180.0° |
| O37 | C31 | N32 | H46 | 175.9° | 180.0° |
| C35 | C33 | C34 | H24 | 59.4° | 60.0° |
| C35 | C33 | C34 | H25 | 179.4° | 180.0° |
| C35 | C33 | C34 | H26 | 60.7° | 60.0° |
| C33 | C35 | H27 | H28 | 120.0° | 120.0° |
| C33 | C35 | H27 | H29 | 120.0° | 120.0° |
| C33 | C35 | H28 | H29 | 120.0° | 120.1° |
| C35 | C33 | C36 | H30 | 63.8° | 180.0° |
| C35 | C33 | C36 | H31 | 176.1° | 60.0° |
| C35 | C33 | C36 | H32 | 56.2° | 60.0° |
| C35 | C33 | N32 | H46 | 2.3° | 120.0° |
| C33 | C34 | H24 | H25 | 120.0° | 119.9° |
| C33 | C34 | H24 | H26 | 120.0° | 120.0° |
| C33 | C34 | H25 | H26 | 120.0° | 120.0° |
| C34 | C33 | C35 | H27 | 58.4° | 60.0° |
| C34 | C33 | C35 | H28 | 61.6° | 180.0° |
| C34 | C33 | C35 | H29 | 178.4° | 60.0° |
| C34 | C33 | C36 | H30 | 56.8° | 60.0° |
| C34 | C33 | C36 | H31 | 63.2° | 180.0° |
| C34 | C33 | C36 | H32 | 176.8° | 60.0° |
| C34 | C33 | N32 | H46 | 120.9° | 120.0° |
| H1 | C7 | C8 | H2 | 0.0° | 0.1° |
| H1 | C7 | C6 | H4 | 0.0° | 0.1° |
| H2 | C8 | C9 | H3 | 0.1° | 0.1° |
| H5 | C16 | C15 | H7 | 149.1° | 148.3° |
| H5 | C16 | C15 | H8 | 27.5° | 24.6° |
| H5 | C16 | N17 | H43 | 87.0° | 78.0° |
| H6 | C16 | C15 | H7 | 26.8° | 26.4° |
| H6 | C16 | C15 | H8 | 94.9° | 97.3° |
| H6 | C16 | N17 | H43 | 35.5° | 43.9° |
| H7 | C15 | C14 | H12 | 147.0° | 25.5° |
| H8 | C15 | C14 | H12 | 25.3° | 98.3° |
| H9 | C12 | C13 | H10 | 154.8° | 68.3° |
| H9 | C12 | C13 | H11 | 85.7° | 171.7° |
| H9 | C12 | N20 | H44 | 170.1° | 149.3° |
| H10 | C13 | C14 | H12 | 66.0° | 168.8° |
| H11 | C13 | C14 | H12 | 174.5° | 71.2° |
| H13 | C22 | C43 | H42 | 92.2° | 76.1° |
| H14 | C25 | N30 | H45 | 172.2° | 145.0° |
| H15 | C27 | H16 | H17 | 120.0° | 120.0° |
| H18 | C28 | H19 | H20 | 120.0° | 120.0° |
| H21 | C29 | H22 | H23 | 119.9° | 120.0° |
| H24 | C34 | H25 | H26 | 120.0° | 120.1° |
| H27 | C35 | H28 | H29 | 120.0° | 120.0° |
| H30 | C36 | H31 | H32 | 120.0° | 120.1° |
| H33 | C39 | C40 | H35 | 27.2° | 44.1° |
| H34 | C39 | C40 | H35 | 94.5° | 78.2° |
| H35 | C40 | C43 | H42 | 0.2° | 1.5° |
| H36 | C41 | H37 | H38 | 120.0° | 119.9° |
| H39 | C42 | H40 | H41 | 120.0° | 120.0° |
