PRD_001110
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | sing | 1.53Å | 1.54Å | |
| C01 | H01 | sing | 1.09Å | 1.10Å | |
| C01 | H01A | sing | 1.09Å | 1.10Å | |
| C01 | H01B | sing | 1.09Å | 1.10Å | |
| C04 | C02 | sing | 1.53Å | 1.54Å | |
| C02 | C03 | sing | 1.53Å | 1.54Å | |
| C02 | H02 | sing | 1.09Å | 1.10Å | |
| C03 | H03 | sing | 1.09Å | 1.10Å | |
| C03 | H03A | sing | 1.09Å | 1.10Å | |
| C03 | H03B | sing | 1.09Å | 1.10Å | |
| C05 | C04 | sing | 1.53Å | 1.53Å | |
| C04 | H04 | sing | 1.09Å | 1.10Å | |
| C04 | H04A | sing | 1.09Å | 1.10Å | |
| C06 | C05 | sing | 1.51Å | 1.51Å | |
| C05 | N09 | sing | 1.46Å | 1.46Å | |
| C05 | H05 | sing | 1.09Å | 1.10Å | |
| N08 | C06 | sing | 1.35Å | 1.33Å | |
| O07 | C06 | doub | 1.21Å | 1.22Å | |
| N08 | HN08 | sing | 0.97Å | 1.00Å | |
| N08 | HN0A | sing | 0.97Å | 1.00Å | |
| C10 | N09 | sing | 1.35Å | 1.34Å | |
| N09 | HN09 | sing | 0.97Å | 1.00Å | |
| O11 | C10 | doub | 1.21Å | 1.22Å | |
| C10 | C12 | sing | 1.51Å | 1.50Å | |
| C12 | N15 | sing | 1.46Å | 1.46Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| CL14 | C13 | sing | 1.80Å | 1.79Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| N15 | C16 | sing | 1.35Å | 1.33Å | |
| N15 | HN15 | sing | 0.97Å | 1.00Å | |
| C16 | O17 | doub | 1.21Å | 1.22Å | |
| C16 | C18 | sing | 1.51Å | 1.51Å | |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C21 | C19 | sing | 1.53Å | 1.54Å | |
| C19 | O20 | sing | 1.43Å | 1.44Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| O20 | HO20 | sing | 0.97Å | 0.95Å | |
| C22 | C21 | sing | 1.53Å | 1.53Å | |
| C21 | N29 | sing | 1.46Å | 1.47Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C23 | C22 | sing | 1.51Å | 1.51Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C28 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C26 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| N29 | C30 | sing | 1.35Å | 1.34Å | |
| N29 | HN29 | sing | 0.97Å | 1.00Å | |
| C30 | O31 | doub | 1.21Å | 1.22Å | |
| C30 | C32 | sing | 1.51Å | 1.51Å | |
| C33 | C32 | sing | 1.53Å | 1.54Å | |
| C32 | N36 | sing | 1.46Å | 1.46Å | |
| C32 | H32 | sing | 1.09Å | 1.10Å | |
| C34 | C33 | sing | 1.53Å | 1.53Å | |
| C33 | C35 | sing | 1.53Å | 1.53Å | |
| C33 | H33 | sing | 1.09Å | 1.10Å | |
| C34 | H34 | sing | 1.09Å | 1.10Å | |
| C34 | H34A | sing | 1.09Å | 1.10Å | |
| C34 | H34B | sing | 1.09Å | 1.10Å | |
| C35 | H35 | sing | 1.09Å | 1.10Å | |
| C35 | H35A | sing | 1.09Å | 1.10Å | |
| C35 | H35B | sing | 1.09Å | 1.10Å | |
| N36 | C37 | sing | 1.35Å | 1.34Å | |
| N36 | HN36 | sing | 0.97Å | 1.00Å | |
| O38 | C37 | doub | 1.22Å | 1.22Å | |
| C37 | C39 | sing | 1.48Å | 1.51Å | |
| C39 | N44 | doub | 1.33Å | 1.36Å | Aromatic |
| C39 | C40 | sing | 1.39Å | 1.40Å | Aromatic |
| C40 | C41 | doub | 1.39Å | 1.39Å | Aromatic |
| C40 | H40 | sing | 1.08Å | 1.08Å | |
| C41 | C42 | sing | 1.39Å | 1.39Å | Aromatic |
| C41 | H41 | sing | 1.08Å | 1.08Å | |
| C43 | C42 | doub | 1.38Å | 1.39Å | Aromatic |
| C42 | H42 | sing | 1.08Å | 1.08Å | |
| N44 | C43 | sing | 1.32Å | 1.34Å | Aromatic |
| C43 | H43 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | H01 | 109.5° | 109.5° |
| C02 | C01 | H01A | 109.5° | 109.5° |
| C02 | C01 | H01B | 109.5° | 109.5° |
| C01 | C02 | C04 | 114.8° | 109.5° |
| C01 | C02 | C03 | 110.5° | 109.5° |
| C01 | C02 | H02 | 105.3° | 109.4° |
| H01 | C01 | H01A | 109.5° | 109.5° |
| H01 | C01 | H01B | 109.4° | 109.5° |
| H01A | C01 | H01B | 109.5° | 109.4° |
| C04 | C02 | C03 | 110.2° | 109.5° |
| C04 | C02 | H02 | 105.5° | 109.4° |
| C02 | C04 | C05 | 116.8° | 109.5° |
| C02 | C04 | H04 | 107.1° | 109.4° |
| C02 | C04 | H04A | 107.1° | 109.4° |
| C03 | C02 | H02 | 110.3° | 109.5° |
| C02 | C03 | H03 | 109.5° | 109.5° |
| C02 | C03 | H03A | 109.4° | 109.4° |
| C02 | C03 | H03B | 109.5° | 109.5° |
| H03 | C03 | H03A | 109.4° | 109.5° |
| H03 | C03 | H03B | 109.5° | 109.5° |
| H03A | C03 | H03B | 109.5° | 109.5° |
| C05 | C04 | H04 | 107.1° | 109.5° |
| C05 | C04 | H04A | 107.1° | 109.5° |
| C04 | C05 | C06 | 110.1° | 109.5° |
| C04 | C05 | N09 | 104.5° | 109.5° |
| C04 | C05 | H05 | 114.0° | 109.4° |
| H04 | C04 | H04A | 111.7° | 109.5° |
| C06 | C05 | N09 | 114.1° | 109.5° |
| C06 | C05 | H05 | 104.4° | 109.5° |
| C05 | C06 | N08 | 116.1° | 120.0° |
| C05 | C06 | O07 | 121.3° | 120.0° |
| N09 | C05 | H05 | 110.0° | 109.5° |
| C05 | N09 | C10 | 125.1° | 120.0° |
| C05 | N09 | HN09 | 117.4° | 120.0° |
| N08 | C06 | O07 | 122.6° | 120.0° |
| C06 | N08 | HN08 | 120.0° | 120.1° |
| C06 | N08 | HN0A | 120.0° | 120.0° |
| HN08 | N08 | HN0A | 120.0° | 120.0° |
| C10 | N09 | HN09 | 117.5° | 120.0° |
| N09 | C10 | O11 | 124.3° | 120.0° |
| N09 | C10 | C12 | 115.9° | 120.0° |
| O11 | C10 | C12 | 119.7° | 120.0° |
| C10 | C12 | N15 | 110.4° | 109.5° |
| C10 | C12 | C13 | 110.6° | 109.5° |
| C10 | C12 | H12 | 106.9° | 109.4° |
| N15 | C12 | C13 | 105.7° | 109.5° |
| N15 | C12 | H12 | 111.7° | 109.4° |
| C12 | N15 | C16 | 122.8° | 120.0° |
| C12 | N15 | HN15 | 118.6° | 120.0° |
| C13 | C12 | H12 | 111.5° | 109.5° |
| C12 | C13 | CL14 | 111.1° | 109.5° |
| C12 | C13 | H13 | 108.9° | 109.5° |
| C12 | C13 | H13A | 108.9° | 109.5° |
| CL14 | C13 | H13 | 108.9° | 109.4° |
| CL14 | C13 | H13A | 108.9° | 109.5° |
| H13 | C13 | H13A | 110.0° | 109.4° |
| C16 | N15 | HN15 | 118.6° | 120.0° |
| N15 | C16 | O17 | 123.8° | 120.0° |
| N15 | C16 | C18 | 116.0° | 120.0° |
| O17 | C16 | C18 | 120.2° | 120.0° |
| C16 | C18 | C19 | 108.4° | 109.5° |
| C16 | C18 | H18 | 109.8° | 109.5° |
| C16 | C18 | H18A | 109.8° | 109.5° |
| C19 | C18 | H18 | 109.8° | 109.5° |
| C19 | C18 | H18A | 109.8° | 109.4° |
| C18 | C19 | C21 | 112.8° | 109.5° |
| C18 | C19 | O20 | 110.1° | 109.5° |
| C18 | C19 | H19 | 107.9° | 109.4° |
| H18 | C18 | H18A | 109.2° | 109.5° |
| C21 | C19 | O20 | 112.8° | 109.5° |
| C21 | C19 | H19 | 104.9° | 109.4° |
| C19 | C21 | C22 | 112.4° | 109.5° |
| C19 | C21 | N29 | 113.1° | 109.5° |
| C19 | C21 | H21 | 103.8° | 109.5° |
| O20 | C19 | H19 | 107.9° | 109.5° |
| C19 | O20 | HO20 | 109.5° | 114.0° |
| C22 | C21 | N29 | 106.2° | 109.4° |
| C22 | C21 | H21 | 111.1° | 109.5° |
| C21 | C22 | C23 | 108.2° | 109.4° |
| C21 | C22 | H22 | 109.9° | 109.5° |
| C21 | C22 | H22A | 109.9° | 109.4° |
| N29 | C21 | H21 | 110.4° | 109.4° |
| C21 | N29 | C30 | 128.8° | 120.0° |
| C21 | N29 | HN29 | 115.6° | 120.0° |
| C23 | C22 | H22 | 109.9° | 109.5° |
| C23 | C22 | H22A | 109.9° | 109.5° |
| C22 | C23 | C28 | 120.4° | 120.0° |
| C22 | C23 | C24 | 119.6° | 120.0° |
| H22 | C22 | H22A | 109.0° | 109.5° |
| C28 | C23 | C24 | 120.0° | 120.0° |
| C23 | C28 | C27 | 120.0° | 120.0° |
| C23 | C28 | H28 | 120.0° | 120.1° |
| C23 | C24 | C25 | 120.0° | 120.1° |
| C23 | C24 | H24 | 120.0° | 119.9° |
| C25 | C24 | H24 | 120.0° | 120.0° |
| C24 | C25 | C26 | 120.1° | 120.0° |
| C24 | C25 | H25 | 120.0° | 120.0° |
| C26 | C25 | H25 | 119.9° | 120.0° |
| C25 | C26 | C27 | 120.1° | 120.0° |
| C25 | C26 | H26 | 120.0° | 120.0° |
| C27 | C26 | H26 | 119.9° | 120.0° |
| C26 | C27 | C28 | 119.9° | 120.0° |
| C26 | C27 | H27 | 120.0° | 120.0° |
| C28 | C27 | H27 | 120.1° | 120.0° |
| C27 | C28 | H28 | 120.0° | 120.0° |
| C30 | N29 | HN29 | 115.6° | 120.0° |
| N29 | C30 | O31 | 123.9° | 120.0° |
| N29 | C30 | C32 | 117.2° | 120.0° |
| O31 | C30 | C32 | 118.9° | 120.0° |
| C30 | C32 | C33 | 113.4° | 109.5° |
| C30 | C32 | N36 | 113.1° | 109.5° |
| C30 | C32 | H32 | 102.9° | 109.4° |
| C33 | C32 | N36 | 105.3° | 109.5° |
| C33 | C32 | H32 | 111.0° | 109.4° |
| C32 | C33 | C34 | 114.6° | 109.4° |
| C32 | C33 | C35 | 112.3° | 109.5° |
| C32 | C33 | H33 | 104.1° | 109.5° |
| N36 | C32 | H32 | 111.4° | 109.5° |
| C32 | N36 | C37 | 126.8° | 120.0° |
| C32 | N36 | HN36 | 116.6° | 120.0° |
| C34 | C33 | C35 | 110.5° | 109.5° |
| C34 | C33 | H33 | 106.2° | 109.5° |
| C33 | C34 | H34 | 109.5° | 109.5° |
| C33 | C34 | H34A | 109.5° | 109.5° |
| C33 | C34 | H34B | 109.4° | 109.5° |
| C35 | C33 | H33 | 108.7° | 109.5° |
| C33 | C35 | H35 | 109.5° | 109.5° |
| C33 | C35 | H35A | 109.5° | 109.4° |
| C33 | C35 | H35B | 109.5° | 109.5° |
| H34 | C34 | H34A | 109.4° | 109.5° |
| H34 | C34 | H34B | 109.5° | 109.4° |
| H34A | C34 | H34B | 109.5° | 109.5° |
| H35 | C35 | H35A | 109.5° | 109.5° |
| H35 | C35 | H35B | 109.5° | 109.5° |
| H35A | C35 | H35B | 109.4° | 109.5° |
| C37 | N36 | HN36 | 116.6° | 120.0° |
| N36 | C37 | O38 | 118.8° | 120.0° |
| N36 | C37 | C39 | 123.6° | 120.0° |
| O38 | C37 | C39 | 117.6° | 120.0° |
| C37 | C39 | N44 | 121.3° | 119.7° |
| C37 | C39 | C40 | 119.5° | 119.7° |
| N44 | C39 | C40 | 119.2° | 120.6° |
| C39 | N44 | C43 | 121.7° | 121.6° |
| C39 | C40 | C41 | 120.1° | 119.0° |
| C39 | C40 | H40 | 120.0° | 120.6° |
| C41 | C40 | H40 | 119.9° | 120.4° |
| C40 | C41 | C42 | 119.0° | 118.5° |
| C40 | C41 | H41 | 120.5° | 120.7° |
| C42 | C41 | H41 | 120.5° | 120.8° |
| C41 | C42 | C43 | 119.5° | 119.4° |
| C41 | C42 | H42 | 120.3° | 120.3° |
| C43 | C42 | H42 | 120.3° | 120.4° |
| C42 | C43 | N44 | 120.6° | 120.9° |
| C42 | C43 | H43 | 119.7° | 119.6° |
| N44 | C43 | H43 | 119.7° | 119.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | H01 | H01A | 120.0° | 120.0° |
| C02 | C01 | H01 | H01B | 120.0° | 120.0° |
| C02 | C01 | H01A | H01B | 120.0° | 120.0° |
| C01 | C02 | C04 | C03 | 125.5° | 120.0° |
| C01 | C02 | C04 | H02 | 115.4° | 119.9° |
| C01 | C02 | C03 | H02 | 116.0° | 120.0° |
| C01 | C02 | C03 | H03 | 180.0° | 60.0° |
| C01 | C02 | C03 | H03A | 60.0° | 180.0° |
| C01 | C02 | C03 | H03B | 60.0° | 60.0° |
| C01 | C02 | C04 | C05 | 17.0° | 175.0° |
| C01 | C02 | C04 | H04 | 103.0° | 65.0° |
| C01 | C02 | C04 | H04A | 137.0° | 55.0° |
| H01 | C01 | H01A | H01B | 120.0° | 120.0° |
| H01 | C01 | C02 | C04 | 180.0° | 180.0° |
| H01 | C01 | C02 | C03 | 54.6° | 60.0° |
| H01 | C01 | C02 | H02 | 64.5° | 60.1° |
| H01A | C01 | C02 | C04 | 60.0° | 60.0° |
| H01A | C01 | C02 | C03 | 174.6° | 180.0° |
| H01A | C01 | C02 | H02 | 55.6° | 60.0° |
| H01B | C01 | C02 | C04 | 60.0° | 60.0° |
| H01B | C01 | C02 | C03 | 65.4° | 60.0° |
| H01B | C01 | C02 | H02 | 175.6° | 179.9° |
| C04 | C02 | C03 | H02 | 116.1° | 120.0° |
| C04 | C02 | C03 | H03 | 52.1° | 60.0° |
| C04 | C02 | C03 | H03A | 172.1° | 60.0° |
| C04 | C02 | C03 | H03B | 67.9° | 180.0° |
| C02 | C04 | C05 | H04 | 120.0° | 119.9° |
| C02 | C04 | C05 | H04A | 120.0° | 120.0° |
| C02 | C04 | H04 | H04A | 117.0° | 120.0° |
| C02 | C04 | C05 | C06 | 164.4° | 175.0° |
| C02 | C04 | C05 | N09 | 72.7° | 65.0° |
| C02 | C04 | C05 | H05 | 47.5° | 55.0° |
| C02 | C03 | H03 | H03A | 120.0° | 119.9° |
| C02 | C03 | H03 | H03B | 120.0° | 120.0° |
| C02 | C03 | H03A | H03B | 120.0° | 120.0° |
| C03 | C02 | C04 | C05 | 108.5° | 65.0° |
| C03 | C02 | C04 | H04 | 131.5° | 55.0° |
| C03 | C02 | C04 | H04A | 11.5° | 175.0° |
| H02 | C02 | C03 | H03 | 64.0° | 180.0° |
| H02 | C02 | C03 | H03A | 56.0° | 60.0° |
| H02 | C02 | C03 | H03B | 176.0° | 60.0° |
| H02 | C02 | C04 | C05 | 132.4° | 55.0° |
| H02 | C02 | C04 | H04 | 12.4° | 175.1° |
| H02 | C02 | C04 | H04A | 107.6° | 64.9° |
| H03 | C03 | H03A | H03B | 120.0° | 120.0° |
| C05 | C04 | H04 | H04A | 117.0° | 120.1° |
| C04 | C05 | C06 | N09 | 117.1° | 120.0° |
| C04 | C05 | C06 | H05 | 122.8° | 120.0° |
| C04 | C05 | N09 | H05 | 122.8° | 120.0° |
| C04 | C05 | C06 | N08 | 101.9° | 60.0° |
| C04 | C05 | C06 | O07 | 78.6° | 120.0° |
| C04 | C05 | N09 | C10 | 166.2° | 155.0° |
| C04 | C05 | N09 | HN09 | 13.8° | 25.0° |
| H04 | C04 | C05 | C06 | 44.4° | 55.1° |
| H04 | C04 | C05 | N09 | 167.3° | 175.1° |
| H04 | C04 | C05 | H05 | 72.5° | 64.9° |
| H04A | C04 | C05 | C06 | 75.6° | 65.0° |
| H04A | C04 | C05 | N09 | 47.3° | 55.0° |
| H04A | C04 | C05 | H05 | 167.5° | 175.0° |
| C06 | C05 | N09 | H05 | 116.9° | 120.0° |
| C05 | C06 | N08 | O07 | 179.5° | 180.0° |
| C05 | C06 | N08 | HN08 | 179.5° | 0.0° |
| C05 | C06 | N08 | HN0A | 0.6° | 180.0° |
| C06 | C05 | N09 | C10 | 45.9° | 85.0° |
| C06 | C05 | N09 | HN09 | 134.1° | 95.0° |
| N09 | C05 | C06 | N08 | 141.0° | 180.0° |
| N09 | C05 | C06 | O07 | 38.5° | 0.0° |
| C05 | N09 | C10 | HN09 | 180.0° | 180.0° |
| C05 | N09 | C10 | O11 | 1.3° | 0.0° |
| C05 | N09 | C10 | C12 | 179.2° | 180.0° |
| H05 | C05 | C06 | N08 | 20.8° | 60.0° |
| H05 | C05 | C06 | O07 | 158.6° | 120.0° |
| H05 | C05 | N09 | C10 | 71.0° | 35.0° |
| H05 | C05 | N09 | HN09 | 109.0° | 145.0° |
| C06 | N08 | HN08 | HN0A | 180.0° | 180.0° |
| O07 | C06 | N08 | HN08 | 0.0° | 180.0° |
| O07 | C06 | N08 | HN0A | 180.0° | 0.0° |
| N09 | C10 | O11 | C12 | 179.4° | 180.0° |
| N09 | C10 | C12 | N15 | 61.1° | 180.0° |
| N09 | C10 | C12 | C13 | 55.6° | 60.0° |
| N09 | C10 | C12 | H12 | 177.2° | 60.0° |
| HN09 | N09 | C10 | O11 | 178.7° | 180.0° |
| HN09 | N09 | C10 | C12 | 0.8° | 0.0° |
| O11 | C10 | C12 | N15 | 118.4° | 0.1° |
| O11 | C10 | C12 | C13 | 124.9° | 120.0° |
| O11 | C10 | C12 | H12 | 3.3° | 120.0° |
| C10 | C12 | N15 | C13 | 119.7° | 120.0° |
| C10 | C12 | N15 | H12 | 118.8° | 119.9° |
| C10 | C12 | C13 | H12 | 118.8° | 120.0° |
| C10 | C12 | C13 | CL14 | 44.7° | 180.0° |
| C10 | C12 | C13 | H13 | 164.7° | 60.0° |
| C10 | C12 | C13 | H13A | 75.3° | 60.0° |
| C10 | C12 | N15 | C16 | 137.7° | 155.0° |
| C10 | C12 | N15 | HN15 | 42.3° | 25.1° |
| N15 | C12 | C13 | H12 | 121.6° | 120.0° |
| N15 | C12 | C13 | CL14 | 164.3° | 60.0° |
| N15 | C12 | C13 | H13 | 75.7° | 60.0° |
| N15 | C12 | C13 | H13A | 44.3° | 180.0° |
| C12 | N15 | C16 | HN15 | 180.0° | 179.9° |
| C12 | N15 | C16 | O17 | 0.8° | 0.0° |
| C12 | N15 | C16 | C18 | 179.9° | 180.0° |
| C12 | C13 | CL14 | H13 | 120.0° | 120.0° |
| C12 | C13 | CL14 | H13A | 120.0° | 120.0° |
| C12 | C13 | H13 | H13A | 119.3° | 120.1° |
| C13 | C12 | N15 | C16 | 102.6° | 85.0° |
| C13 | C12 | N15 | HN15 | 77.4° | 95.0° |
| H12 | C12 | C13 | CL14 | 74.1° | 60.0° |
| H12 | C12 | C13 | H13 | 45.9° | 180.0° |
| H12 | C12 | C13 | H13A | 165.9° | 60.0° |
| H12 | C12 | N15 | C16 | 18.9° | 35.1° |
| H12 | C12 | N15 | HN15 | 161.1° | 145.0° |
| CL14 | C13 | H13 | H13A | 119.3° | 119.9° |
| N15 | C16 | O17 | C18 | 179.2° | 180.0° |
| N15 | C16 | C18 | C19 | 109.1° | 180.0° |
| N15 | C16 | C18 | H18 | 10.9° | 60.0° |
| N15 | C16 | C18 | H18A | 130.9° | 60.0° |
| HN15 | N15 | C16 | O17 | 179.2° | 180.0° |
| HN15 | N15 | C16 | C18 | 0.1° | 0.0° |
| O17 | C16 | C18 | C19 | 71.6° | 0.0° |
| O17 | C16 | C18 | H18 | 168.4° | 120.0° |
| O17 | C16 | C18 | H18A | 48.3° | 119.9° |
| C16 | C18 | C19 | H18 | 120.0° | 120.0° |
| C16 | C18 | C19 | H18A | 120.0° | 120.0° |
| C16 | C18 | H18 | H18A | 120.4° | 120.0° |
| C16 | C18 | C19 | C21 | 136.5° | 175.0° |
| C16 | C18 | C19 | O20 | 96.5° | 65.0° |
| C16 | C18 | C19 | H19 | 21.1° | 55.0° |
| C19 | C18 | H18 | H18A | 120.4° | 119.9° |
| C18 | C19 | C21 | O20 | 125.5° | 120.0° |
| C18 | C19 | C21 | H19 | 117.3° | 119.9° |
| C18 | C19 | O20 | H19 | 117.6° | 120.0° |
| C18 | C19 | O20 | HO20 | 80.3° | 60.0° |
| C18 | C19 | C21 | C22 | 171.1° | 180.0° |
| C18 | C19 | C21 | N29 | 50.9° | 60.0° |
| C18 | C19 | C21 | H21 | 68.7° | 60.0° |
| H18 | C18 | C19 | C21 | 16.6° | 54.9° |
| H18 | C18 | C19 | O20 | 143.5° | 175.0° |
| H18 | C18 | C19 | H19 | 98.9° | 65.0° |
| H18A | C18 | C19 | C21 | 103.5° | 65.0° |
| H18A | C18 | C19 | O20 | 23.5° | 55.0° |
| H18A | C18 | C19 | H19 | 141.1° | 175.0° |
| C21 | C19 | O20 | H19 | 115.4° | 120.0° |
| C21 | C19 | O20 | HO20 | 46.6° | 60.0° |
| C19 | C21 | C22 | N29 | 124.1° | 120.0° |
| C19 | C21 | C22 | H21 | 115.9° | 120.1° |
| C19 | C21 | N29 | H21 | 115.8° | 120.0° |
| C19 | C21 | C22 | C23 | 131.9° | 172.8° |
| C19 | C21 | C22 | H22 | 108.0° | 67.2° |
| C19 | C21 | C22 | H22A | 12.0° | 52.8° |
| C19 | C21 | N29 | C30 | 49.3° | 136.4° |
| C19 | C21 | N29 | HN29 | 130.6° | 43.6° |
| O20 | C19 | C21 | C22 | 45.6° | 60.0° |
| O20 | C19 | C21 | N29 | 74.6° | 60.0° |
| O20 | C19 | C21 | H21 | 165.8° | 180.0° |
| H19 | C19 | O20 | HO20 | 162.1° | 180.0° |
| H19 | C19 | C21 | C22 | 71.6° | 60.1° |
| H19 | C19 | C21 | N29 | 168.2° | 180.0° |
| H19 | C19 | C21 | H21 | 48.5° | 60.0° |
| C22 | C21 | N29 | H21 | 120.5° | 120.0° |
| C21 | C22 | C23 | H22 | 120.0° | 120.0° |
| C21 | C22 | C23 | H22A | 120.0° | 120.0° |
| C21 | C22 | H22 | H22A | 120.5° | 120.0° |
| C21 | C22 | C23 | C28 | 68.1° | 83.3° |
| C21 | C22 | C23 | C24 | 111.2° | 97.1° |
| C22 | C21 | N29 | C30 | 74.4° | 103.6° |
| C22 | C21 | N29 | HN29 | 105.6° | 76.3° |
| N29 | C21 | C22 | C23 | 103.9° | 67.2° |
| N29 | C21 | C22 | H22 | 16.1° | 52.8° |
| N29 | C21 | C22 | H22A | 136.1° | 172.8° |
| C21 | N29 | C30 | HN29 | 180.0° | 180.0° |
| C21 | N29 | C30 | O31 | 2.0° | 7.0° |
| C21 | N29 | C30 | C32 | 179.1° | 173.0° |
| H21 | C21 | C22 | C23 | 16.1° | 52.8° |
| H21 | C21 | C22 | H22 | 136.1° | 172.8° |
| H21 | C21 | C22 | H22A | 103.9° | 67.2° |
| H21 | C21 | N29 | C30 | 165.1° | 16.3° |
| H21 | C21 | N29 | HN29 | 14.8° | 163.7° |
| C23 | C22 | H22 | H22A | 120.5° | 120.1° |
| C22 | C23 | C28 | C24 | 179.4° | 179.6° |
| C22 | C23 | C24 | C25 | 179.4° | 180.0° |
| C22 | C23 | C24 | H24 | 0.6° | 0.1° |
| C22 | C23 | C28 | C27 | 179.5° | 179.7° |
| C22 | C23 | C28 | H28 | 0.5° | 0.3° |
| H22 | C22 | C23 | C28 | 171.9° | 156.7° |
| H22 | C22 | C23 | C24 | 8.8° | 22.9° |
| H22A | C22 | C23 | C28 | 51.8° | 36.7° |
| H22A | C22 | C23 | C24 | 128.8° | 142.9° |
| C28 | C23 | C24 | C25 | 0.0° | 0.4° |
| C28 | C23 | C24 | H24 | 180.0° | 179.7° |
| C23 | C28 | C27 | C26 | 0.1° | 0.6° |
| C23 | C28 | C27 | H28 | 180.0° | 179.4° |
| C23 | C28 | C27 | H27 | 179.9° | 179.6° |
| C23 | C24 | C25 | H24 | 180.0° | 179.9° |
| C23 | C24 | C25 | C26 | 0.3° | 0.1° |
| C23 | C24 | C25 | H25 | 179.7° | 179.9° |
| C24 | C23 | C28 | C27 | 0.1° | 0.7° |
| C24 | C23 | C28 | H28 | 179.9° | 179.9° |
| C24 | C25 | C26 | H25 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.5° | 0.0° |
| C24 | C25 | C26 | H26 | 179.5° | 180.0° |
| H24 | C24 | C25 | C26 | 179.7° | 179.9° |
| H24 | C24 | C25 | H25 | 0.3° | 0.1° |
| C25 | C26 | C27 | H26 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 0.4° | 0.2° |
| C25 | C26 | C27 | H27 | 179.6° | 180.0° |
| H25 | C25 | C26 | C27 | 179.5° | 180.0° |
| H25 | C25 | C26 | H26 | 0.5° | 0.0° |
| C26 | C27 | C28 | H27 | 180.0° | 179.8° |
| C26 | C27 | C28 | H28 | 179.9° | 180.0° |
| H26 | C26 | C27 | C28 | 179.6° | 179.7° |
| H26 | C26 | C27 | H27 | 0.4° | 0.0° |
| H27 | C27 | C28 | H28 | 0.2° | 0.3° |
| N29 | C30 | O31 | C32 | 178.9° | 180.0° |
| N29 | C30 | C32 | C33 | 89.1° | 71.8° |
| N29 | C30 | C32 | N36 | 30.7° | 168.2° |
| N29 | C30 | C32 | H32 | 150.9° | 48.2° |
| HN29 | N29 | C30 | O31 | 178.0° | 173.0° |
| HN29 | N29 | C30 | C32 | 0.9° | 7.0° |
| O31 | C30 | C32 | C33 | 92.0° | 108.3° |
| O31 | C30 | C32 | N36 | 148.3° | 11.8° |
| O31 | C30 | C32 | H32 | 28.0° | 131.8° |
| C30 | C32 | C33 | N36 | 124.1° | 120.0° |
| C30 | C32 | C33 | H32 | 115.3° | 119.9° |
| C30 | C32 | N36 | H32 | 115.3° | 120.0° |
| C30 | C32 | C33 | C34 | 49.5° | 67.9° |
| C30 | C32 | C33 | C35 | 77.7° | 172.1° |
| C30 | C32 | C33 | H33 | 164.9° | 52.1° |
| C30 | C32 | N36 | C37 | 100.8° | 155.0° |
| C30 | C32 | N36 | HN36 | 79.2° | 25.0° |
| C33 | C32 | N36 | H32 | 120.4° | 120.0° |
| C32 | C33 | C34 | C35 | 128.0° | 120.0° |
| C32 | C33 | C34 | H33 | 114.2° | 120.0° |
| C32 | C33 | C35 | H33 | 114.6° | 120.0° |
| C32 | C33 | C34 | H34 | 180.0° | 68.1° |
| C32 | C33 | C34 | H34A | 60.0° | 171.9° |
| C32 | C33 | C34 | H34B | 60.0° | 51.9° |
| C32 | C33 | C35 | H35 | 180.0° | 60.0° |
| C32 | C33 | C35 | H35A | 60.0° | 180.0° |
| C32 | C33 | C35 | H35B | 60.0° | 60.0° |
| C33 | C32 | N36 | C37 | 135.0° | 84.9° |
| C33 | C32 | N36 | HN36 | 45.0° | 95.0° |
| N36 | C32 | C33 | C34 | 74.6° | 52.1° |
| N36 | C32 | C33 | C35 | 158.3° | 67.8° |
| N36 | C32 | C33 | H33 | 40.8° | 172.1° |
| C32 | N36 | C37 | HN36 | 180.0° | 179.9° |
| C32 | N36 | C37 | O38 | 179.7° | 0.0° |
| C32 | N36 | C37 | C39 | 0.4° | 180.0° |
| H32 | C32 | C33 | C34 | 164.8° | 172.1° |
| H32 | C32 | C33 | C35 | 37.6° | 52.2° |
| H32 | C32 | C33 | H33 | 79.8° | 67.9° |
| H32 | C32 | N36 | C37 | 14.6° | 35.0° |
| H32 | C32 | N36 | HN36 | 165.4° | 145.0° |
| C34 | C33 | C35 | H33 | 116.1° | 120.0° |
| C33 | C34 | H34 | H34A | 120.0° | 120.0° |
| C33 | C34 | H34 | H34B | 120.0° | 120.0° |
| C33 | C34 | H34A | H34B | 120.0° | 120.0° |
| C34 | C33 | C35 | H35 | 50.7° | 180.0° |
| C34 | C33 | C35 | H35A | 170.7° | 60.0° |
| C34 | C33 | C35 | H35B | 69.3° | 60.0° |
| C35 | C33 | C34 | H34 | 51.9° | 51.9° |
| C35 | C33 | C34 | H34A | 68.0° | 68.1° |
| C35 | C33 | C34 | H34B | 171.9° | 171.9° |
| C33 | C35 | H35 | H35A | 120.0° | 119.9° |
| C33 | C35 | H35 | H35B | 120.0° | 120.0° |
| C33 | C35 | H35A | H35B | 120.0° | 120.0° |
| H33 | C33 | C34 | H34 | 65.8° | 172.0° |
| H33 | C33 | C34 | H34A | 174.2° | 51.9° |
| H33 | C33 | C34 | H34B | 54.2° | 68.1° |
| H33 | C33 | C35 | H35 | 65.4° | 60.0° |
| H33 | C33 | C35 | H35A | 54.6° | 60.0° |
| H33 | C33 | C35 | H35B | 174.6° | 180.0° |
| H34 | C34 | H34A | H34B | 120.0° | 120.0° |
| H35 | C35 | H35A | H35B | 120.0° | 120.0° |
| N36 | C37 | O38 | C39 | 179.9° | 179.9° |
| N36 | C37 | C39 | N44 | 0.1° | 0.1° |
| N36 | C37 | C39 | C40 | 179.9° | 179.7° |
| HN36 | N36 | C37 | O38 | 0.3° | 180.0° |
| HN36 | N36 | C37 | C39 | 179.6° | 0.1° |
| O38 | C37 | C39 | N44 | 180.0° | 180.0° |
| O38 | C37 | C39 | C40 | 0.0° | 0.3° |
| C37 | C39 | N44 | C40 | 180.0° | 179.6° |
| C37 | C39 | C40 | C41 | 180.0° | 179.9° |
| C37 | C39 | C40 | H40 | 0.0° | 0.1° |
| C37 | C39 | N44 | C43 | 180.0° | 179.7° |
| N44 | C39 | C40 | C41 | 0.0° | 0.3° |
| N44 | C39 | C40 | H40 | 180.0° | 179.7° |
| C39 | N44 | C43 | C42 | 0.2° | 0.6° |
| C39 | N44 | C43 | H43 | 179.8° | 179.7° |
| C39 | C40 | C41 | H40 | 180.0° | 179.9° |
| C39 | C40 | C41 | C42 | 0.0° | 0.0° |
| C39 | C40 | C41 | H41 | 179.9° | 180.0° |
| C40 | C39 | N44 | C43 | 0.0° | 0.7° |
| C40 | C41 | C42 | H41 | 180.0° | 180.0° |
| C40 | C41 | C42 | C43 | 0.2° | 0.0° |
| C40 | C41 | C42 | H42 | 179.8° | 180.0° |
| H40 | C40 | C41 | C42 | 180.0° | 179.9° |
| H40 | C40 | C41 | H41 | 0.1° | 0.0° |
| C41 | C42 | C43 | H42 | 180.0° | 180.0° |
| C41 | C42 | C43 | N44 | 0.2° | 0.3° |
| C41 | C42 | C43 | H43 | 179.8° | 179.9° |
| H41 | C41 | C42 | C43 | 179.8° | 180.0° |
| H41 | C41 | C42 | H42 | 0.2° | 0.0° |
| C42 | C43 | N44 | H43 | 180.0° | 179.7° |
| H42 | C42 | C43 | N44 | 179.7° | 179.7° |
| H42 | C42 | C43 | H43 | 0.3° | 0.0° |
