2NE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C55 | C56 | doub | 1.38Å | 1.39Å | Aromatic |
| C55 | C54 | sing | 1.38Å | 1.41Å | Aromatic |
| C56 | C57 | sing | 1.38Å | 1.40Å | Aromatic |
| C54 | C52 | doub | 1.39Å | 1.39Å | Aromatic |
| C57 | C51 | doub | 1.40Å | 1.40Å | Aromatic |
| C52 | C51 | sing | 1.40Å | 1.40Å | Aromatic |
| C52 | O53 | sing | 1.36Å | 1.38Å | |
| C51 | C49 | sing | 1.48Å | 1.52Å | |
| C49 | S48 | sing | 1.76Å | 1.78Å | |
| C49 | O50 | doub | 1.22Å | 1.24Å | |
| S48 | C47 | sing | 1.81Å | 1.77Å | |
| C47 | C46 | sing | 1.53Å | 1.49Å | |
| C46 | N45 | sing | 1.47Å | 1.44Å | |
| N32 | C33 | doub | 1.32Å | 1.34Å | Aromatic |
| N32 | C30 | sing | 1.33Å | 1.35Å | Aromatic |
| C33 | N34 | sing | 1.32Å | 1.33Å | Aromatic |
| N45 | C43 | sing | 1.35Å | 1.46Å | |
| N31 | C30 | sing | 1.38Å | 1.46Å | |
| C30 | C29 | doub | 1.40Å | 1.39Å | Aromatic |
| N34 | C35 | doub | 1.33Å | 1.36Å | Aromatic |
| C43 | O44 | doub | 1.21Å | 1.24Å | |
| C43 | C42 | sing | 1.51Å | 1.51Å | |
| C29 | C35 | sing | 1.41Å | 1.39Å | Aromatic |
| C29 | N28 | sing | 1.35Å | 1.36Å | Aromatic |
| C35 | N26 | sing | 1.37Å | 1.36Å | Aromatic |
| C42 | C41 | sing | 1.53Å | 1.48Å | |
| N28 | C27 | doub | 1.30Å | 1.35Å | Aromatic |
| C41 | N40 | sing | 1.46Å | 1.44Å | |
| N26 | C27 | sing | 1.36Å | 1.35Å | Aromatic |
| N26 | C17 | sing | 1.47Å | 1.39Å | |
| C17 | O16 | sing | 1.44Å | 1.51Å | |
| C17 | C18 | sing | 1.55Å | 1.44Å | |
| O19 | C18 | sing | 1.43Å | 1.44Å | |
| N40 | C38 | sing | 1.35Å | 1.47Å | |
| O23 | P22 | doub | 1.48Å | 1.51Å | |
| O16 | C15 | sing | 1.44Å | 1.50Å | |
| C18 | C20 | sing | 1.55Å | 1.41Å | |
| O21 | P22 | sing | 1.61Å | 1.58Å | |
| O21 | C20 | sing | 1.43Å | 1.45Å | |
| P22 | O24 | sing | 1.61Å | 1.52Å | |
| P22 | O25 | sing | 1.61Å | 1.53Å | |
| C20 | C15 | sing | 1.54Å | 1.45Å | |
| C38 | O39 | doub | 1.21Å | 1.24Å | |
| C38 | C36 | sing | 1.51Å | 1.50Å | |
| C15 | C14 | sing | 1.53Å | 1.46Å | |
| C03 | C02 | sing | 1.53Å | 1.52Å | |
| O37 | C36 | sing | 1.43Å | 1.37Å | |
| C36 | C02 | sing | 1.53Å | 1.53Å | |
| C14 | O13 | sing | 1.43Å | 1.38Å | |
| O13 | P10 | sing | 1.61Å | 1.58Å | |
| C02 | C01 | sing | 1.53Å | 1.54Å | |
| C02 | C04 | sing | 1.53Å | 1.52Å | |
| O12 | P10 | doub | 1.48Å | 1.51Å | |
| C04 | O05 | sing | 1.43Å | 1.40Å | |
| P10 | O09 | sing | 1.61Å | 1.58Å | |
| P10 | O11 | sing | 1.61Å | 1.49Å | |
| O09 | P06 | sing | 1.61Å | 1.60Å | |
| O05 | P06 | sing | 1.61Å | 1.60Å | |
| P06 | O08 | doub | 1.48Å | 1.49Å | |
| P06 | O07 | sing | 1.61Å | 1.53Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.09Å | 1.10Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| C04 | H8 | sing | 1.09Å | 1.10Å | |
| O07 | H9 | sing | 0.97Å | 0.95Å | |
| O11 | H10 | sing | 0.97Å | 0.95Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| O19 | H16 | sing | 0.97Å | 0.95Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| O24 | H18 | sing | 0.97Å | 0.95Å | |
| O25 | H19 | sing | 0.97Å | 0.95Å | |
| C27 | H20 | sing | 1.08Å | 1.08Å | |
| N31 | H21 | sing | 0.97Å | 1.00Å | |
| N31 | H22 | sing | 0.97Å | 1.00Å | |
| C33 | H23 | sing | 1.08Å | 1.08Å | |
| C36 | H24 | sing | 1.09Å | 1.10Å | |
| O37 | H25 | sing | 0.97Å | 0.95Å | |
| N40 | H26 | sing | 0.97Å | 1.00Å | |
| C41 | H27 | sing | 1.09Å | 1.10Å | |
| C41 | H28 | sing | 1.09Å | 1.10Å | |
| C42 | H29 | sing | 1.09Å | 1.10Å | |
| C42 | H30 | sing | 1.09Å | 1.10Å | |
| N45 | H31 | sing | 0.97Å | 1.00Å | |
| C46 | H32 | sing | 1.09Å | 1.10Å | |
| C46 | H33 | sing | 1.09Å | 1.10Å | |
| C47 | H34 | sing | 1.09Å | 1.10Å | |
| C47 | H35 | sing | 1.09Å | 1.10Å | |
| O53 | H36 | sing | 0.97Å | 0.95Å | |
| C54 | H37 | sing | 1.08Å | 1.08Å | |
| C55 | H38 | sing | 1.08Å | 1.08Å | |
| C56 | H39 | sing | 1.08Å | 1.08Å | |
| C57 | H40 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C56 | C55 | C54 | 119.9° | 120.4° |
| C55 | C56 | C57 | 119.8° | 120.3° |
| C56 | C55 | H38 | 120.1° | 119.8° |
| C55 | C56 | H39 | 120.1° | 119.8° |
| C55 | C54 | C52 | 120.4° | 120.1° |
| C55 | C54 | H37 | 119.8° | 120.0° |
| C54 | C55 | H38 | 120.1° | 119.8° |
| C56 | C57 | C51 | 120.5° | 119.9° |
| C57 | C56 | H39 | 120.1° | 119.9° |
| C56 | C57 | H40 | 119.8° | 120.1° |
| C54 | C52 | C51 | 119.5° | 119.7° |
| C54 | C52 | O53 | 121.1° | 120.1° |
| C52 | C54 | H37 | 119.8° | 119.9° |
| C57 | C51 | C52 | 119.9° | 119.6° |
| C57 | C51 | C49 | 120.6° | 120.2° |
| C51 | C57 | H40 | 119.7° | 120.0° |
| C51 | C52 | O53 | 119.4° | 120.2° |
| C52 | C51 | C49 | 119.5° | 120.2° |
| C52 | O53 | H36 | 109.5° | 114.0° |
| C51 | C49 | S48 | 119.4° | 120.0° |
| C51 | C49 | O50 | 120.3° | 119.9° |
| S48 | C49 | O50 | 119.9° | 120.1° |
| C49 | S48 | C47 | 108.5° | 100.0° |
| S48 | C47 | C46 | 104.9° | 109.5° |
| S48 | C47 | H34 | 110.6° | 109.5° |
| S48 | C47 | H35 | 110.6° | 109.5° |
| C47 | C46 | N45 | 109.8° | 109.5° |
| C47 | C46 | H32 | 109.4° | 109.5° |
| C47 | C46 | H33 | 109.4° | 109.5° |
| C46 | C47 | H34 | 110.6° | 109.5° |
| C46 | C47 | H35 | 110.6° | 109.4° |
| C46 | N45 | C43 | 117.1° | 120.0° |
| C46 | N45 | H31 | 121.4° | 120.0° |
| N45 | C46 | H32 | 109.4° | 109.4° |
| N45 | C46 | H33 | 109.4° | 109.5° |
| C33 | N32 | C30 | 119.7° | 121.2° |
| N32 | C33 | N34 | 121.7° | 122.4° |
| N32 | C33 | H23 | 119.2° | 118.8° |
| N32 | C30 | N31 | 118.5° | 120.7° |
| N32 | C30 | C29 | 120.1° | 118.5° |
| C33 | N34 | C35 | 120.9° | 120.6° |
| N34 | C33 | H23 | 119.2° | 118.7° |
| N45 | C43 | O44 | 119.5° | 120.0° |
| N45 | C43 | C42 | 121.0° | 120.0° |
| C43 | N45 | H31 | 121.4° | 120.1° |
| N31 | C30 | C29 | 121.4° | 120.8° |
| C30 | N31 | H21 | 109.5° | 120.0° |
| C30 | N31 | H22 | 109.4° | 120.0° |
| C30 | C29 | C35 | 118.5° | 118.2° |
| C30 | C29 | N28 | 134.6° | 134.7° |
| N34 | C35 | C29 | 119.1° | 119.1° |
| N34 | C35 | N26 | 132.8° | 134.9° |
| O44 | C43 | C42 | 119.5° | 120.0° |
| C43 | C42 | C41 | 106.1° | 109.5° |
| C43 | C42 | H29 | 110.3° | 109.5° |
| C43 | C42 | H30 | 110.3° | 109.4° |
| C35 | C29 | N28 | 107.0° | 107.1° |
| C29 | C35 | N26 | 108.0° | 106.0° |
| C29 | N28 | C27 | 108.1° | 109.5° |
| C35 | N26 | C27 | 107.3° | 107.4° |
| C35 | N26 | C17 | 124.5° | 126.3° |
| C42 | C41 | N40 | 110.3° | 109.5° |
| C42 | C41 | H27 | 109.2° | 109.5° |
| C42 | C41 | H28 | 109.2° | 109.4° |
| C41 | C42 | H29 | 110.3° | 109.5° |
| C41 | C42 | H30 | 110.3° | 109.5° |
| N28 | C27 | N26 | 109.5° | 110.0° |
| N28 | C27 | H20 | 125.2° | 125.0° |
| C41 | N40 | C38 | 115.6° | 120.0° |
| C41 | N40 | H26 | 122.2° | 120.0° |
| N40 | C41 | H27 | 109.3° | 109.5° |
| N40 | C41 | H28 | 109.2° | 109.5° |
| C27 | N26 | C17 | 128.2° | 126.3° |
| N26 | C27 | H20 | 125.3° | 125.0° |
| N26 | C17 | O16 | 112.0° | 110.6° |
| N26 | C17 | C18 | 112.0° | 110.6° |
| N26 | C17 | H14 | 109.7° | 110.7° |
| O16 | C17 | C18 | 105.9° | 103.5° |
| C17 | O16 | C15 | 102.2° | 107.0° |
| O16 | C17 | H14 | 108.1° | 110.7° |
| C17 | C18 | O19 | 111.8° | 110.9° |
| C17 | C18 | C20 | 104.2° | 102.1° |
| C18 | C17 | H14 | 109.0° | 110.6° |
| C17 | C18 | H15 | 109.9° | 110.9° |
| O19 | C18 | C20 | 110.8° | 110.8° |
| O19 | C18 | H15 | 109.8° | 110.8° |
| C18 | O19 | H16 | 109.5° | 113.9° |
| N40 | C38 | O39 | 117.1° | 120.0° |
| N40 | C38 | C36 | 119.7° | 120.0° |
| C38 | N40 | H26 | 122.2° | 120.0° |
| O23 | P22 | O21 | 108.7° | 109.4° |
| O23 | P22 | O24 | 109.5° | 109.5° |
| O23 | P22 | O25 | 111.0° | 109.4° |
| O16 | C15 | C20 | 106.7° | 107.4° |
| O16 | C15 | C14 | 111.3° | 109.9° |
| O16 | C15 | H13 | 108.9° | 109.9° |
| C18 | C20 | O21 | 108.0° | 110.5° |
| C18 | C20 | C15 | 104.5° | 104.0° |
| C20 | C18 | H15 | 110.3° | 111.0° |
| C18 | C20 | H17 | 111.3° | 110.5° |
| P22 | O21 | C20 | 121.0° | 123.0° |
| O21 | P22 | O24 | 109.2° | 109.5° |
| O21 | P22 | O25 | 108.1° | 109.5° |
| O21 | C20 | C15 | 111.2° | 110.7° |
| O21 | C20 | H17 | 110.8° | 110.5° |
| O24 | P22 | O25 | 110.2° | 109.5° |
| P22 | O24 | H18 | 109.5° | 114.0° |
| P22 | O25 | H19 | 109.5° | 113.9° |
| C20 | C15 | C14 | 110.9° | 109.8° |
| C20 | C15 | H13 | 109.5° | 109.8° |
| C15 | C20 | H17 | 110.7° | 110.5° |
| O39 | C38 | C36 | 123.2° | 119.9° |
| C38 | C36 | O37 | 108.8° | 109.5° |
| C38 | C36 | C02 | 113.1° | 109.4° |
| C38 | C36 | H24 | 107.9° | 109.4° |
| C15 | C14 | O13 | 109.3° | 109.4° |
| C15 | C14 | H11 | 109.5° | 109.5° |
| C15 | C14 | H12 | 109.5° | 109.5° |
| C14 | C15 | H13 | 109.4° | 109.9° |
| C03 | C02 | C36 | 112.3° | 109.5° |
| C03 | C02 | C01 | 109.6° | 109.4° |
| C03 | C02 | C04 | 109.1° | 109.5° |
| C02 | C03 | H4 | 109.5° | 109.5° |
| C02 | C03 | H5 | 109.5° | 109.4° |
| C02 | C03 | H6 | 109.5° | 109.5° |
| O37 | C36 | C02 | 109.9° | 109.5° |
| O37 | C36 | H24 | 109.6° | 109.5° |
| C36 | O37 | H25 | 109.5° | 114.1° |
| C36 | C02 | C01 | 109.4° | 109.5° |
| C36 | C02 | C04 | 108.6° | 109.5° |
| C02 | C36 | H24 | 107.5° | 109.5° |
| C14 | O13 | P10 | 120.9° | 123.0° |
| O13 | C14 | H11 | 109.5° | 109.4° |
| O13 | C14 | H12 | 109.5° | 109.4° |
| O13 | P10 | O12 | 109.7° | 109.5° |
| O13 | P10 | O09 | 106.2° | 109.5° |
| O13 | P10 | O11 | 110.3° | 109.5° |
| C01 | C02 | C04 | 107.7° | 109.5° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.4° | 109.4° |
| C02 | C04 | O05 | 110.1° | 109.5° |
| C02 | C04 | H7 | 109.3° | 109.5° |
| C02 | C04 | H8 | 109.3° | 109.4° |
| O12 | P10 | O09 | 110.9° | 109.5° |
| O12 | P10 | O11 | 109.7° | 109.4° |
| C04 | O05 | P06 | 117.7° | 123.0° |
| O05 | C04 | H7 | 109.3° | 109.5° |
| O05 | C04 | H8 | 109.3° | 109.5° |
| O09 | P10 | O11 | 110.0° | 109.5° |
| P10 | O09 | P06 | 125.2° | 134.0° |
| P10 | O11 | H10 | 109.5° | 114.0° |
| O09 | P06 | O05 | 108.8° | 109.5° |
| O09 | P06 | O08 | 104.3° | 109.5° |
| O09 | P06 | O07 | 112.1° | 109.5° |
| O05 | P06 | O08 | 110.7° | 109.4° |
| O05 | P06 | O07 | 108.6° | 109.5° |
| O08 | P06 | O07 | 112.2° | 109.5° |
| P06 | O07 | H9 | 109.5° | 113.9° |
| H1 | C01 | H2 | 109.4° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H4 | C03 | H5 | 109.4° | 109.5° |
| H4 | C03 | H6 | 109.4° | 109.5° |
| H5 | C03 | H6 | 109.5° | 109.5° |
| H7 | C04 | H8 | 109.5° | 109.5° |
| H11 | C14 | H12 | 109.4° | 109.5° |
| H21 | N31 | H22 | 109.5° | 120.0° |
| H27 | C41 | H28 | 109.5° | 109.5° |
| H29 | C42 | H30 | 109.5° | 109.5° |
| H32 | C46 | H33 | 109.5° | 109.5° |
| H34 | C47 | H35 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C56 | C55 | C54 | H38 | 180.0° | 179.8° |
| C55 | C56 | C57 | H39 | 180.0° | 179.8° |
| C56 | C55 | C54 | C52 | 0.1° | 0.0° |
| C55 | C56 | C57 | C51 | 0.5° | 0.5° |
| C56 | C55 | C54 | H37 | 179.9° | 179.9° |
| C55 | C56 | C57 | H40 | 179.5° | 180.0° |
| C54 | C55 | C56 | C57 | 0.3° | 0.2° |
| C55 | C54 | C52 | H37 | 180.0° | 180.0° |
| C55 | C54 | C52 | C51 | 0.2° | 0.0° |
| C55 | C54 | C52 | O53 | 179.8° | 180.0° |
| C54 | C55 | C56 | H39 | 179.7° | 180.0° |
| C56 | C57 | C51 | H40 | 180.0° | 179.5° |
| C56 | C57 | C51 | C52 | 0.4° | 0.5° |
| C56 | C57 | C51 | C49 | 179.7° | 179.7° |
| C57 | C56 | C55 | H38 | 179.7° | 180.0° |
| C54 | C52 | C51 | C57 | 0.0° | 0.3° |
| C54 | C52 | C51 | O53 | 179.6° | 180.0° |
| C54 | C52 | C51 | C49 | 179.4° | 180.0° |
| C54 | C52 | O53 | H36 | 180.0° | 90.0° |
| C52 | C54 | C55 | H38 | 180.0° | 179.7° |
| C57 | C51 | C52 | C49 | 179.3° | 179.7° |
| C57 | C51 | C52 | O53 | 179.6° | 179.7° |
| C57 | C51 | C49 | S48 | 96.7° | 0.3° |
| C57 | C51 | C49 | O50 | 90.7° | 179.8° |
| C51 | C57 | C56 | H39 | 179.5° | 179.7° |
| C52 | C51 | C49 | S48 | 82.6° | 180.0° |
| C52 | C51 | C49 | O50 | 90.0° | 0.0° |
| C51 | C52 | O53 | H36 | 0.4° | 90.0° |
| C51 | C52 | C54 | H37 | 179.8° | 179.9° |
| C52 | C51 | C57 | H40 | 179.6° | 180.0° |
| O53 | C52 | C51 | C49 | 0.2° | 0.0° |
| O53 | C52 | C54 | H37 | 0.2° | 0.1° |
| C51 | C49 | S48 | O50 | 172.6° | 180.0° |
| C51 | C49 | S48 | C47 | 146.5° | 180.0° |
| C49 | C51 | C57 | H40 | 0.3° | 0.3° |
| C49 | S48 | C47 | C46 | 97.4° | 180.0° |
| C49 | S48 | C47 | H34 | 21.9° | 60.0° |
| C49 | S48 | C47 | H35 | 143.3° | 60.0° |
| O50 | C49 | S48 | C47 | 40.8° | 0.0° |
| S48 | C47 | C46 | H34 | 119.3° | 120.0° |
| S48 | C47 | C46 | H35 | 119.3° | 120.0° |
| S48 | C47 | C46 | N45 | 136.8° | 179.9° |
| S48 | C47 | C46 | H32 | 103.1° | 60.0° |
| S48 | C47 | C46 | H33 | 16.8° | 60.0° |
| S48 | C47 | H34 | H35 | 122.1° | 120.0° |
| C47 | C46 | N45 | H32 | 120.0° | 120.0° |
| C47 | C46 | N45 | H33 | 120.0° | 120.0° |
| C47 | C46 | N45 | C43 | 130.4° | 180.0° |
| C47 | C46 | N45 | H31 | 49.6° | 0.1° |
| C47 | C46 | H32 | H33 | 119.9° | 120.0° |
| C46 | C47 | H34 | H35 | 122.1° | 120.0° |
| C46 | N45 | C43 | H31 | 180.0° | 179.9° |
| C46 | N45 | C43 | O44 | 0.7° | 0.1° |
| C46 | N45 | C43 | C42 | 179.7° | 179.9° |
| N45 | C46 | H32 | H33 | 119.9° | 120.0° |
| N45 | C46 | C47 | H34 | 17.6° | 60.0° |
| N45 | C46 | C47 | H35 | 103.9° | 60.0° |
| N32 | C33 | N34 | H23 | 180.0° | 180.0° |
| C33 | N32 | C30 | N31 | 180.0° | 180.0° |
| C33 | N32 | C30 | C29 | 0.4° | 0.0° |
| N32 | C33 | N34 | C35 | 0.1° | 0.1° |
| C30 | N32 | C33 | N34 | 0.2° | 0.0° |
| N32 | C30 | N31 | C29 | 179.6° | 180.0° |
| N32 | C30 | C29 | C35 | 0.4° | 0.0° |
| N32 | C30 | C29 | N28 | 179.6° | 179.6° |
| N32 | C30 | N31 | H21 | 0.0° | 180.0° |
| N32 | C30 | N31 | H22 | 120.0° | 0.0° |
| C30 | N32 | C33 | H23 | 179.8° | 180.0° |
| C33 | N34 | C35 | C29 | 0.2° | 0.0° |
| C33 | N34 | C35 | N26 | 180.0° | 180.0° |
| N45 | C43 | O44 | C42 | 179.0° | 180.0° |
| N45 | C43 | C42 | C41 | 144.3° | 180.0° |
| N45 | C43 | C42 | H29 | 96.2° | 60.0° |
| N45 | C43 | C42 | H30 | 24.8° | 60.0° |
| C43 | N45 | C46 | H32 | 10.3° | 60.0° |
| C43 | N45 | C46 | H33 | 109.6° | 59.9° |
| N31 | C30 | C29 | C35 | 179.9° | 180.0° |
| N31 | C30 | C29 | N28 | 0.0° | 0.4° |
| C30 | N31 | H21 | H22 | 120.0° | 180.0° |
| C30 | C29 | C35 | N34 | 0.1° | 0.0° |
| C30 | C29 | C35 | N28 | 179.9° | 179.7° |
| C30 | C29 | C35 | N26 | 179.8° | 180.0° |
| C30 | C29 | N28 | C27 | 179.8° | 179.8° |
| C29 | C30 | N31 | H21 | 179.6° | 0.0° |
| C29 | C30 | N31 | H22 | 60.4° | 180.0° |
| N34 | C35 | C29 | N26 | 179.9° | 179.9° |
| N34 | C35 | C29 | N28 | 179.9° | 179.7° |
| N34 | C35 | N26 | C27 | 180.0° | 179.7° |
| N34 | C35 | N26 | C17 | 0.2° | 0.0° |
| C35 | N34 | C33 | H23 | 179.9° | 180.0° |
| O44 | C43 | C42 | C41 | 34.7° | 0.0° |
| O44 | C43 | C42 | H29 | 84.8° | 120.0° |
| O44 | C43 | C42 | H30 | 154.2° | 120.0° |
| O44 | C43 | N45 | H31 | 179.3° | 179.9° |
| C43 | C42 | C41 | H29 | 119.5° | 120.0° |
| C43 | C42 | C41 | H30 | 119.5° | 120.0° |
| C43 | C42 | C41 | N40 | 179.9° | 180.0° |
| C43 | C42 | C41 | H27 | 59.7° | 60.0° |
| C43 | C42 | C41 | H28 | 60.0° | 60.0° |
| C43 | C42 | H29 | H30 | 121.6° | 120.0° |
| C42 | C43 | N45 | H31 | 0.3° | 0.1° |
| C35 | C29 | N28 | C27 | 0.2° | 0.2° |
| C29 | C35 | N26 | C27 | 0.1° | 0.4° |
| C29 | C35 | N26 | C17 | 179.9° | 179.9° |
| N28 | C29 | C35 | N26 | 0.2° | 0.4° |
| C29 | N28 | C27 | N26 | 0.2° | 0.1° |
| C29 | N28 | C27 | H20 | 179.9° | 180.0° |
| C35 | N26 | C27 | N28 | 0.0° | 0.3° |
| C35 | N26 | C27 | C17 | 179.8° | 179.7° |
| C35 | N26 | C17 | O16 | 140.6° | 156.8° |
| C35 | N26 | C17 | C18 | 100.6° | 89.1° |
| C35 | N26 | C17 | H14 | 20.6° | 33.8° |
| C35 | N26 | C27 | H20 | 180.0° | 179.7° |
| C42 | C41 | N40 | H27 | 120.1° | 120.0° |
| C42 | C41 | N40 | H28 | 120.1° | 120.0° |
| C42 | C41 | N40 | C38 | 105.4° | 180.0° |
| C42 | C41 | N40 | H26 | 74.6° | 0.0° |
| C42 | C41 | H27 | H28 | 119.6° | 120.0° |
| C41 | C42 | H29 | H30 | 121.6° | 120.0° |
| N28 | C27 | N26 | H20 | 180.0° | 180.0° |
| N28 | C27 | N26 | C17 | 179.8° | 180.0° |
| C41 | N40 | C38 | H26 | 180.0° | 180.0° |
| C41 | N40 | C38 | O39 | 0.7° | 4.4° |
| C41 | N40 | C38 | C36 | 179.5° | 175.6° |
| N40 | C41 | H27 | H28 | 119.6° | 120.0° |
| N40 | C41 | C42 | H29 | 60.7° | 60.0° |
| N40 | C41 | C42 | H30 | 60.4° | 60.0° |
| C27 | N26 | C17 | O16 | 39.6° | 23.6° |
| C27 | N26 | C17 | C18 | 79.1° | 90.4° |
| C27 | N26 | C17 | H14 | 159.7° | 146.6° |
| N26 | C17 | O16 | C18 | 122.3° | 118.5° |
| N26 | C17 | O16 | H14 | 121.0° | 123.0° |
| N26 | C17 | C18 | H14 | 121.6° | 123.0° |
| N26 | C17 | C18 | O19 | 81.7° | 86.3° |
| N26 | C17 | O16 | C15 | 139.2° | 158.6° |
| N26 | C17 | C18 | C20 | 158.6° | 155.6° |
| N26 | C17 | C18 | H15 | 40.5° | 37.3° |
| C17 | N26 | C27 | H20 | 0.2° | 0.1° |
| O16 | C17 | C18 | H14 | 116.1° | 118.5° |
| O16 | C17 | C18 | O19 | 156.0° | 155.2° |
| O16 | C17 | C18 | C20 | 36.3° | 37.1° |
| C17 | O16 | C15 | C20 | 7.8° | 26.5° |
| C17 | O16 | C15 | C14 | 113.4° | 145.9° |
| C17 | O16 | C15 | H13 | 125.9° | 93.0° |
| O16 | C17 | C18 | H15 | 81.8° | 81.2° |
| C17 | C18 | O19 | C20 | 115.7° | 112.7° |
| C17 | C18 | O19 | H15 | 122.2° | 123.7° |
| C18 | C17 | O16 | C15 | 16.9° | 40.1° |
| C17 | C18 | C20 | H15 | 117.8° | 118.3° |
| C17 | C18 | C20 | O21 | 77.4° | 97.8° |
| C17 | C18 | C20 | C15 | 41.2° | 21.0° |
| C17 | C18 | O19 | H16 | 180.0° | 61.5° |
| C17 | C18 | C20 | H17 | 160.7° | 139.6° |
| O19 | C18 | C20 | H15 | 121.8° | 123.6° |
| O19 | C18 | C20 | O21 | 43.0° | 20.4° |
| O19 | C18 | C20 | C15 | 161.5° | 139.2° |
| O19 | C18 | C17 | H14 | 39.9° | 36.7° |
| O19 | C18 | C20 | H17 | 78.9° | 102.2° |
| N40 | C38 | O39 | C36 | 179.8° | 180.0° |
| N40 | C38 | C36 | O37 | 17.4° | 171.8° |
| N40 | C38 | C36 | C02 | 104.9° | 68.1° |
| N40 | C38 | C36 | H24 | 136.3° | 51.8° |
| C38 | N40 | C41 | H27 | 134.5° | 60.0° |
| C38 | N40 | C41 | H28 | 14.7° | 60.0° |
| O23 | P22 | O21 | O24 | 119.4° | 120.0° |
| O23 | P22 | O21 | O25 | 120.6° | 119.9° |
| O23 | P22 | O21 | C20 | 174.7° | 55.1° |
| O23 | P22 | O24 | O25 | 122.4° | 120.0° |
| O23 | P22 | O24 | H18 | 0.0° | 180.0° |
| O23 | P22 | O25 | H19 | 0.0° | 60.1° |
| O16 | C15 | C20 | C18 | 30.3° | 1.9° |
| O16 | C15 | C20 | O21 | 86.1° | 120.6° |
| O16 | C15 | C20 | C14 | 121.4° | 119.5° |
| O16 | C15 | C20 | H13 | 117.8° | 119.5° |
| O16 | C15 | C14 | H13 | 120.4° | 121.1° |
| O16 | C15 | C14 | O13 | 75.6° | 66.8° |
| O16 | C15 | C14 | H11 | 44.3° | 53.2° |
| O16 | C15 | C14 | H12 | 164.4° | 173.3° |
| C15 | O16 | C17 | H14 | 99.8° | 78.4° |
| O16 | C15 | C20 | H17 | 150.3° | 116.7° |
| C18 | C20 | O21 | P22 | 145.1° | 121.5° |
| C18 | C20 | O21 | C15 | 114.2° | 114.7° |
| C18 | C20 | O21 | H17 | 122.2° | 122.6° |
| C18 | C20 | C15 | H17 | 120.0° | 118.6° |
| C18 | C20 | C15 | C14 | 91.1° | 121.4° |
| C18 | C20 | C15 | H13 | 148.1° | 117.6° |
| C20 | C18 | C17 | H14 | 79.8° | 81.4° |
| C20 | C18 | O19 | H16 | 64.3° | 174.2° |
| O21 | P22 | O24 | O25 | 118.6° | 120.1° |
| P22 | O21 | C20 | C15 | 100.7° | 123.8° |
| P22 | O21 | C20 | H17 | 22.9° | 1.1° |
| O21 | P22 | O24 | H18 | 118.9° | 60.0° |
| O21 | P22 | O25 | H19 | 119.2° | 180.0° |
| C20 | O21 | P22 | O24 | 55.3° | 64.9° |
| C20 | O21 | P22 | O25 | 64.6° | 175.0° |
| O21 | C20 | C15 | H17 | 123.7° | 122.8° |
| O21 | C20 | C15 | C14 | 152.6° | 119.9° |
| O21 | C20 | C15 | H13 | 31.7° | 1.1° |
| O21 | C20 | C18 | H15 | 164.8° | 143.9° |
| O24 | P22 | O25 | H19 | 121.5° | 59.9° |
| O25 | P22 | O24 | H18 | 122.4° | 60.1° |
| C20 | C15 | C14 | H13 | 120.9° | 121.0° |
| C20 | C15 | C14 | O13 | 43.0° | 175.3° |
| C20 | C15 | C14 | H11 | 163.0° | 64.7° |
| C20 | C15 | C14 | H12 | 77.0° | 55.4° |
| C15 | C20 | C18 | H15 | 76.7° | 97.3° |
| O39 | C38 | C36 | O37 | 162.8° | 8.1° |
| O39 | C38 | C36 | C02 | 74.8° | 111.9° |
| O39 | C38 | C36 | H24 | 43.9° | 128.2° |
| O39 | C38 | N40 | H26 | 179.3° | 175.6° |
| C38 | C36 | C02 | C03 | 60.2° | 174.3° |
| C38 | C36 | O37 | C02 | 124.3° | 120.0° |
| C38 | C36 | O37 | H24 | 117.8° | 120.0° |
| C38 | C36 | C02 | H24 | 118.9° | 119.9° |
| C38 | C36 | C02 | C01 | 61.8° | 65.7° |
| C38 | C36 | C02 | C04 | 179.1° | 54.3° |
| C38 | C36 | O37 | H25 | 180.0° | 60.0° |
| C36 | C38 | N40 | H26 | 0.5° | 4.4° |
| C15 | C14 | O13 | H11 | 120.0° | 120.0° |
| C15 | C14 | O13 | H12 | 120.0° | 119.9° |
| C15 | C14 | O13 | P10 | 151.9° | 180.0° |
| C15 | C14 | H11 | H12 | 120.1° | 120.1° |
| C14 | C15 | C20 | H17 | 28.9° | 2.8° |
| C03 | C02 | C36 | O37 | 61.7° | 54.3° |
| C03 | C02 | C36 | C01 | 121.9° | 120.0° |
| C03 | C02 | C36 | C04 | 120.8° | 120.0° |
| C03 | C02 | C01 | C04 | 118.6° | 120.0° |
| C03 | C02 | C04 | O05 | 174.1° | 60.0° |
| C03 | C02 | C01 | H1 | 180.0° | 53.6° |
| C03 | C02 | C01 | H2 | 60.0° | 66.4° |
| C03 | C02 | C01 | H3 | 60.0° | 173.6° |
| C02 | C03 | H4 | H5 | 120.0° | 119.9° |
| C02 | C03 | H4 | H6 | 120.0° | 120.0° |
| C02 | C03 | H5 | H6 | 120.0° | 119.9° |
| C03 | C02 | C04 | H7 | 65.8° | 180.0° |
| C03 | C02 | C04 | H8 | 54.0° | 60.0° |
| C03 | C02 | C36 | H24 | 179.1° | 65.8° |
| O37 | C36 | C02 | H24 | 119.2° | 120.1° |
| O37 | C36 | C02 | C01 | 176.4° | 174.3° |
| O37 | C36 | C02 | C04 | 59.1° | 65.7° |
| C36 | C02 | C01 | C04 | 117.8° | 120.0° |
| C36 | C02 | C04 | O05 | 51.3° | 180.0° |
| C36 | C02 | C01 | H1 | 56.4° | 173.5° |
| C36 | C02 | C01 | H2 | 63.6° | 53.5° |
| C36 | C02 | C01 | H3 | 176.5° | 66.4° |
| C36 | C02 | C03 | H4 | 180.0° | 176.5° |
| C36 | C02 | C03 | H5 | 60.0° | 56.6° |
| C36 | C02 | C03 | H6 | 60.0° | 63.4° |
| C36 | C02 | C04 | H7 | 171.4° | 60.0° |
| C36 | C02 | C04 | H8 | 68.8° | 60.0° |
| C02 | C36 | O37 | H25 | 55.7° | 60.0° |
| C14 | O13 | P10 | O12 | 167.3° | 55.0° |
| C14 | O13 | P10 | O09 | 72.8° | 175.0° |
| C14 | O13 | P10 | O11 | 46.4° | 65.0° |
| O13 | C14 | H11 | H12 | 120.0° | 120.0° |
| O13 | C14 | C15 | H13 | 163.9° | 54.3° |
| O13 | P10 | O12 | O09 | 117.0° | 120.0° |
| O13 | P10 | O12 | O11 | 121.3° | 120.0° |
| O13 | P10 | O09 | O11 | 119.4° | 120.0° |
| O13 | P10 | O09 | P06 | 156.4° | 160.0° |
| O13 | P10 | O11 | H10 | 120.9° | 60.0° |
| P10 | O13 | C14 | H11 | 88.1° | 60.0° |
| P10 | O13 | C14 | H12 | 31.9° | 60.0° |
| C01 | C02 | C04 | O05 | 67.0° | 60.0° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 119.9° |
| C01 | C02 | C03 | H4 | 58.2° | 63.4° |
| C01 | C02 | C03 | H5 | 61.8° | 176.6° |
| C01 | C02 | C03 | H6 | 178.2° | 56.6° |
| C01 | C02 | C04 | H7 | 53.1° | 60.0° |
| C01 | C02 | C04 | H8 | 172.9° | 180.0° |
| C01 | C02 | C36 | H24 | 57.1° | 54.2° |
| C02 | C04 | O05 | H7 | 120.1° | 120.0° |
| C02 | C04 | O05 | H8 | 120.1° | 120.0° |
| C02 | C04 | O05 | P06 | 154.1° | 180.0° |
| C04 | C02 | C01 | H1 | 61.4° | 66.4° |
| C04 | C02 | C01 | H2 | 178.6° | 173.6° |
| C04 | C02 | C01 | H3 | 58.6° | 53.6° |
| C04 | C02 | C03 | H4 | 59.5° | 56.5° |
| C04 | C02 | C03 | H5 | 179.5° | 63.4° |
| C04 | C02 | C03 | H6 | 60.5° | 176.6° |
| C02 | C04 | H7 | H8 | 119.7° | 120.0° |
| C04 | C02 | C36 | H24 | 60.1° | 174.2° |
| O12 | P10 | O09 | O11 | 121.5° | 119.9° |
| O12 | P10 | O09 | P06 | 37.4° | 40.0° |
| O12 | P10 | O11 | H10 | 0.0° | 180.0° |
| C04 | O05 | P06 | O09 | 59.2° | 175.0° |
| C04 | O05 | P06 | O08 | 54.9° | 55.0° |
| C04 | O05 | P06 | O07 | 178.5° | 64.9° |
| O05 | C04 | H7 | H8 | 119.7° | 120.0° |
| P10 | O09 | P06 | O05 | 84.8° | 159.9° |
| P10 | O09 | P06 | O08 | 157.0° | 40.0° |
| P10 | O09 | P06 | O07 | 35.3° | 80.0° |
| O09 | P10 | O11 | H10 | 122.3° | 60.1° |
| O11 | P10 | O09 | P06 | 84.2° | 79.9° |
| O09 | P06 | O05 | O08 | 114.1° | 120.0° |
| O09 | P06 | O05 | O07 | 122.2° | 120.0° |
| O09 | P06 | O08 | O07 | 121.6° | 120.0° |
| O09 | P06 | O07 | H9 | 117.0° | 60.0° |
| O05 | P06 | O08 | O07 | 121.5° | 120.0° |
| P06 | O05 | C04 | H7 | 85.8° | 60.0° |
| P06 | O05 | C04 | H8 | 34.0° | 60.1° |
| O05 | P06 | O07 | H9 | 122.7° | 60.0° |
| O08 | P06 | O07 | H9 | 0.0° | 180.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.1° |
| H4 | C03 | H5 | H6 | 120.0° | 120.1° |
| H11 | C14 | C15 | H13 | 76.1° | 174.3° |
| H12 | C14 | C15 | H13 | 43.9° | 65.6° |
| H13 | C15 | C20 | H17 | 91.9° | 123.9° |
| H14 | C17 | C18 | H15 | 162.1° | 160.3° |
| H15 | C18 | O19 | H16 | 57.8° | 62.2° |
| H15 | C18 | C20 | H17 | 42.9° | 21.3° |
| H24 | C36 | O37 | H25 | 62.3° | 179.9° |
| H26 | N40 | C41 | H27 | 45.5° | 120.0° |
| H26 | N40 | C41 | H28 | 165.3° | 120.0° |
| H27 | C41 | C42 | H29 | 179.2° | 180.0° |
| H27 | C41 | C42 | H30 | 59.8° | 60.0° |
| H28 | C41 | C42 | H29 | 59.4° | 60.0° |
| H28 | C41 | C42 | H30 | 179.5° | 180.0° |
| H31 | N45 | C46 | H32 | 169.6° | 120.1° |
| H31 | N45 | C46 | H33 | 70.4° | 119.9° |
| H32 | C46 | C47 | H34 | 137.6° | 180.0° |
| H32 | C46 | C47 | H35 | 16.2° | 60.0° |
| H33 | C46 | C47 | H34 | 102.5° | 60.0° |
| H33 | C46 | C47 | H35 | 136.1° | 180.0° |
| H37 | C54 | C55 | H38 | 0.1° | 0.3° |
| H38 | C55 | C56 | H39 | 0.3° | 0.2° |
| H39 | C56 | C57 | H40 | 0.5° | 0.2° |
