NKD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O21 | C19 | doub | 1.21Å | 1.29Å | |
| C19 | O20 | sing | 1.34Å | 1.29Å | |
| C19 | C10 | sing | 1.51Å | 1.54Å | |
| C10 | C11 | sing | 1.53Å | 1.55Å | |
| C10 | N09 | sing | 1.46Å | 1.33Å | |
| C11 | C12 | sing | 1.51Å | 1.54Å | |
| N09 | C07 | sing | 1.35Å | 1.33Å | |
| O08 | C07 | doub | 1.22Å | 1.21Å | |
| C07 | N06 | sing | 1.35Å | 1.32Å | |
| C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| N06 | C05 | sing | 1.47Å | 1.47Å | |
| C04 | C05 | sing | 1.53Å | 1.54Å | |
| C04 | C03 | sing | 1.53Å | 1.54Å | |
| C13 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C05 | C22 | sing | 1.51Å | 1.54Å | |
| C03 | S02 | sing | 1.81Å | 1.82Å | |
| S02 | C01 | sing | 1.81Å | 1.82Å | |
| C14 | O18 | sing | 1.36Å | 1.43Å | |
| C14 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| O23 | C22 | doub | 1.21Å | 1.21Å | |
| C22 | N24 | sing | 1.35Å | 1.32Å | |
| N24 | C25 | sing | 1.47Å | 1.31Å | |
| O43 | C42 | doub | 1.21Å | 1.21Å | |
| C25 | C42 | sing | 1.51Å | 1.54Å | |
| C25 | C26 | sing | 1.53Å | 1.57Å | |
| C42 | N44 | sing | 1.35Å | 1.47Å | |
| O52 | C51 | sing | 1.43Å | 1.43Å | |
| N44 | C45 | sing | 1.40Å | 1.47Å | |
| C45 | C46 | doub | 1.32Å | 1.34Å | |
| C26 | C27 | sing | 1.53Å | 1.54Å | |
| C26 | N28 | sing | 1.47Å | 1.48Å | |
| C46 | C51 | sing | 1.52Å | 1.53Å | |
| C46 | O47 | sing | 1.37Å | 1.43Å | |
| O50 | C49 | sing | 1.43Å | 1.43Å | |
| C51 | C49 | sing | 1.55Å | 1.53Å | |
| O31 | C30 | doub | 1.21Å | 1.21Å | |
| O47 | C48 | sing | 1.44Å | 1.44Å | |
| N28 | C30 | sing | 1.35Å | 1.54Å | |
| N28 | C29 | sing | 1.46Å | 1.46Å | |
| C49 | C48 | sing | 1.55Å | 1.55Å | |
| C48 | N53 | sing | 1.47Å | 1.47Å | |
| C30 | C32 | sing | 1.51Å | 1.54Å | |
| C34 | C32 | sing | 1.53Å | 1.54Å | |
| C34 | C35 | sing | 1.51Å | 1.54Å | |
| O60 | C59 | doub | 1.22Å | 1.21Å | |
| C32 | N33 | sing | 1.47Å | 1.47Å | |
| N53 | C59 | sing | 1.34Å | 1.34Å | |
| N53 | C54 | sing | 1.37Å | 1.34Å | |
| C59 | N58 | sing | 1.35Å | 1.47Å | |
| C54 | C55 | doub | 1.35Å | 1.40Å | |
| C35 | C36 | doub | 1.38Å | 1.40Å | Aromatic |
| C35 | C40 | sing | 1.38Å | 1.40Å | Aromatic |
| C36 | C37 | sing | 1.39Å | 1.40Å | Aromatic |
| N58 | C56 | sing | 1.35Å | 1.34Å | |
| C40 | C39 | doub | 1.38Å | 1.40Å | Aromatic |
| C55 | C56 | sing | 1.42Å | 1.40Å | |
| C37 | O41 | sing | 1.36Å | 1.29Å | |
| C37 | C38 | doub | 1.39Å | 1.40Å | Aromatic |
| C56 | O57 | doub | 1.22Å | 1.21Å | |
| C39 | C38 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C27 | H273 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C29 | H293 | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C29 | H292 | sing | 1.09Å | 1.10Å | |
| C32 | H321 | sing | 1.09Å | 1.10Å | |
| C34 | H341 | sing | 1.09Å | 1.10Å | |
| C34 | H342 | sing | 1.09Å | 1.10Å | |
| C36 | H361 | sing | 1.08Å | 1.08Å | |
| C38 | H381 | sing | 1.08Å | 1.08Å | |
| C39 | H391 | sing | 1.08Å | 1.08Å | |
| C40 | H401 | sing | 1.08Å | 1.08Å | |
| C45 | H451 | sing | 1.08Å | 1.08Å | |
| C48 | H481 | sing | 1.09Å | 1.10Å | |
| C49 | H491 | sing | 1.09Å | 1.10Å | |
| C51 | H511 | sing | 1.09Å | 1.10Å | |
| C54 | H541 | sing | 1.08Å | 1.08Å | |
| C55 | H551 | sing | 1.08Å | 1.08Å | |
| N06 | H061 | sing | 0.97Å | 1.00Å | |
| N09 | H091 | sing | 0.97Å | 1.00Å | |
| N24 | H241 | sing | 0.97Å | 1.00Å | |
| N33 | H331 | sing | 1.01Å | 1.00Å | |
| N33 | H2 | sing | 1.01Å | 1.00Å | |
| N58 | H581 | sing | 0.97Å | 1.00Å | |
| O18 | H181 | sing | 0.97Å | 0.95Å | |
| O20 | H3 | sing | 0.97Å | 0.95Å | |
| O41 | H4 | sing | 0.97Å | 0.95Å | |
| O50 | H501 | sing | 0.97Å | 0.95Å | |
| O52 | H521 | sing | 0.97Å | 0.95Å | |
| N44 | H441 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O21 | C19 | O20 | 120.3° | 120.1° |
| O21 | C19 | C10 | 119.9° | 120.0° |
| O20 | C19 | C10 | 119.8° | 120.0° |
| C19 | O20 | H3 | 109.5° | 117.0° |
| C19 | C10 | C11 | 109.4° | 109.5° |
| C19 | C10 | N09 | 108.3° | 109.5° |
| C19 | C10 | H101 | 107.0° | 109.5° |
| C11 | C10 | N09 | 115.2° | 109.5° |
| C10 | C11 | C12 | 117.3° | 109.5° |
| C11 | C10 | H101 | 106.9° | 109.5° |
| C10 | C11 | H112 | 107.5° | 109.5° |
| C10 | C11 | H111 | 107.5° | 109.5° |
| C10 | N09 | C07 | 124.6° | 120.0° |
| N09 | C10 | H101 | 109.8° | 109.4° |
| C10 | N09 | H091 | 117.7° | 120.0° |
| C11 | C12 | C13 | 119.6° | 120.0° |
| C11 | C12 | C17 | 120.6° | 120.0° |
| C12 | C11 | H112 | 107.5° | 109.4° |
| C12 | C11 | H111 | 107.5° | 109.5° |
| N09 | C07 | O08 | 121.0° | 120.0° |
| N09 | C07 | N06 | 119.1° | 120.0° |
| C07 | N09 | H091 | 117.6° | 120.0° |
| O08 | C07 | N06 | 119.9° | 120.0° |
| C07 | N06 | C05 | 119.7° | 120.0° |
| C07 | N06 | H061 | 120.1° | 120.0° |
| C13 | C12 | C17 | 119.9° | 120.1° |
| C12 | C13 | C14 | 120.1° | 120.0° |
| C12 | C13 | H131 | 119.9° | 120.0° |
| C12 | C17 | C16 | 119.9° | 120.1° |
| C12 | C17 | H171 | 120.0° | 119.9° |
| N06 | C05 | C04 | 116.8° | 109.5° |
| N06 | C05 | C22 | 115.3° | 109.5° |
| N06 | C05 | H051 | 103.2° | 109.4° |
| C05 | N06 | H061 | 120.1° | 120.0° |
| C05 | C04 | C03 | 111.3° | 109.5° |
| C04 | C05 | C22 | 113.6° | 109.5° |
| C05 | C04 | H042 | 109.0° | 109.4° |
| C05 | C04 | H041 | 109.0° | 109.4° |
| C04 | C05 | H051 | 102.6° | 109.4° |
| C04 | C03 | S02 | 109.8° | 109.5° |
| C04 | C03 | H032 | 109.4° | 109.5° |
| C04 | C03 | H031 | 109.4° | 109.5° |
| C03 | C04 | H042 | 109.0° | 109.5° |
| C03 | C04 | H041 | 109.0° | 109.5° |
| C13 | C14 | O18 | 120.2° | 120.1° |
| C13 | C14 | C15 | 120.0° | 119.9° |
| C14 | C13 | H131 | 119.9° | 120.1° |
| C17 | C16 | C15 | 120.5° | 120.1° |
| C16 | C17 | H171 | 120.0° | 120.0° |
| C17 | C16 | H161 | 119.8° | 120.0° |
| C05 | C22 | O23 | 121.2° | 120.0° |
| C05 | C22 | N24 | 117.1° | 120.0° |
| C22 | C05 | H051 | 102.6° | 109.5° |
| C03 | S02 | C01 | 110.2° | 103.0° |
| S02 | C03 | H032 | 109.4° | 109.5° |
| S02 | C03 | H031 | 109.4° | 109.4° |
| S02 | C01 | H013 | 109.5° | 109.5° |
| S02 | C01 | H011 | 109.5° | 109.5° |
| S02 | C01 | H012 | 109.4° | 109.5° |
| O18 | C14 | C15 | 119.8° | 120.1° |
| C14 | O18 | H181 | 109.5° | 114.0° |
| C14 | C15 | C16 | 119.6° | 120.0° |
| C14 | C15 | H151 | 120.2° | 120.0° |
| C16 | C15 | H151 | 120.2° | 120.0° |
| C15 | C16 | H161 | 119.7° | 120.0° |
| O23 | C22 | N24 | 121.7° | 120.0° |
| C22 | N24 | C25 | 123.0° | 120.0° |
| C22 | N24 | H241 | 118.5° | 120.0° |
| N24 | C25 | C42 | 106.1° | 109.5° |
| N24 | C25 | C26 | 106.4° | 109.4° |
| N24 | C25 | H251 | 113.8° | 109.5° |
| C25 | N24 | H241 | 118.5° | 120.0° |
| O43 | C42 | C25 | 119.5° | 120.0° |
| O43 | C42 | N44 | 119.5° | 120.0° |
| C42 | C25 | C26 | 110.5° | 109.5° |
| C25 | C42 | N44 | 121.0° | 120.0° |
| C42 | C25 | H251 | 110.1° | 109.5° |
| C25 | C26 | C27 | 108.8° | 109.5° |
| C25 | C26 | N28 | 110.9° | 109.5° |
| C25 | C26 | H261 | 108.3° | 109.5° |
| C26 | C25 | H251 | 109.7° | 109.5° |
| C42 | N44 | C45 | 118.1° | 120.0° |
| C42 | N44 | H441 | 120.9° | 120.0° |
| O52 | C51 | C46 | 109.4° | 110.5° |
| O52 | C51 | C49 | 109.6° | 110.5° |
| O52 | C51 | H511 | 113.0° | 110.6° |
| C51 | O52 | H521 | 109.5° | 114.0° |
| N44 | C45 | C46 | 123.3° | 120.0° |
| N44 | C45 | H451 | 118.4° | 120.0° |
| C45 | N44 | H441 | 120.9° | 120.0° |
| C45 | C46 | C51 | 120.4° | 125.7° |
| C45 | C46 | O47 | 123.3° | 125.7° |
| C46 | C45 | H451 | 118.3° | 120.0° |
| C27 | C26 | N28 | 110.5° | 109.5° |
| C27 | C26 | H261 | 108.7° | 109.5° |
| C26 | C27 | H272 | 109.5° | 109.4° |
| C26 | C27 | H273 | 109.4° | 109.4° |
| C26 | C27 | H271 | 109.5° | 109.5° |
| C26 | N28 | C30 | 119.0° | 120.0° |
| C26 | N28 | C29 | 119.9° | 120.0° |
| N28 | C26 | H261 | 109.6° | 109.5° |
| C51 | C46 | O47 | 114.4° | 108.6° |
| C46 | C51 | C49 | 101.7° | 104.1° |
| C46 | C51 | H511 | 111.4° | 110.5° |
| C46 | O47 | C48 | 106.5° | 108.0° |
| O50 | C49 | C51 | 109.4° | 111.2° |
| O50 | C49 | C48 | 109.0° | 111.1° |
| O50 | C49 | H491 | 111.5° | 111.0° |
| C49 | O50 | H501 | 109.5° | 114.0° |
| C51 | C49 | C48 | 107.0° | 101.0° |
| C51 | C49 | H491 | 110.0° | 111.1° |
| C49 | C51 | H511 | 111.3° | 110.5° |
| O31 | C30 | N28 | 119.7° | 120.0° |
| O31 | C30 | C32 | 119.7° | 120.0° |
| O47 | C48 | C49 | 109.7° | 102.7° |
| O47 | C48 | N53 | 110.7° | 110.7° |
| O47 | C48 | H481 | 109.9° | 111.0° |
| C30 | N28 | C29 | 120.4° | 120.0° |
| N28 | C30 | C32 | 120.5° | 120.0° |
| N28 | C29 | H293 | 109.5° | 109.4° |
| N28 | C29 | H291 | 109.5° | 109.5° |
| N28 | C29 | H292 | 109.5° | 109.5° |
| C49 | C48 | N53 | 108.7° | 110.8° |
| C49 | C48 | H481 | 108.4° | 110.7° |
| C48 | C49 | H491 | 109.8° | 111.1° |
| C48 | N53 | C59 | 119.8° | 119.7° |
| C48 | N53 | C54 | 119.7° | 119.7° |
| N53 | C48 | H481 | 109.4° | 110.7° |
| C30 | C32 | C34 | 110.0° | 109.4° |
| C30 | C32 | N33 | 109.4° | 109.5° |
| C30 | C32 | H321 | 109.0° | 109.5° |
| C32 | C34 | C35 | 113.6° | 109.4° |
| C34 | C32 | N33 | 109.4° | 109.4° |
| C34 | C32 | H321 | 109.0° | 109.4° |
| C32 | C34 | H341 | 108.5° | 109.5° |
| C32 | C34 | H342 | 108.4° | 109.5° |
| C34 | C35 | C36 | 119.9° | 120.0° |
| C34 | C35 | C40 | 120.0° | 120.0° |
| C35 | C34 | H341 | 108.4° | 109.4° |
| C35 | C34 | H342 | 108.4° | 109.5° |
| O60 | C59 | N53 | 120.3° | 119.5° |
| O60 | C59 | N58 | 119.8° | 119.5° |
| N33 | C32 | H321 | 110.0° | 109.5° |
| C32 | N33 | H331 | 109.5° | 111.0° |
| C32 | N33 | H2 | 109.5° | 111.0° |
| C59 | N53 | C54 | 120.5° | 120.6° |
| N53 | C59 | N58 | 120.0° | 121.0° |
| N53 | C54 | C55 | 120.9° | 119.7° |
| N53 | C54 | H541 | 119.6° | 120.1° |
| C59 | N58 | C56 | 119.1° | 120.3° |
| C59 | N58 | H581 | 120.4° | 119.9° |
| C54 | C55 | C56 | 120.0° | 119.1° |
| C55 | C54 | H541 | 119.6° | 120.2° |
| C54 | C55 | H551 | 120.0° | 120.4° |
| C36 | C35 | C40 | 120.1° | 120.0° |
| C35 | C36 | C37 | 119.9° | 120.0° |
| C35 | C36 | H361 | 120.1° | 120.0° |
| C35 | C40 | C39 | 119.9° | 120.2° |
| C35 | C40 | H401 | 120.0° | 119.9° |
| C36 | C37 | O41 | 120.1° | 120.0° |
| C36 | C37 | C38 | 120.1° | 119.9° |
| C37 | C36 | H361 | 120.1° | 120.0° |
| N58 | C56 | C55 | 119.5° | 119.4° |
| N58 | C56 | O57 | 120.4° | 120.3° |
| C56 | N58 | H581 | 120.4° | 119.8° |
| C40 | C39 | C38 | 120.2° | 120.0° |
| C40 | C39 | H391 | 119.9° | 120.0° |
| C39 | C40 | H401 | 120.1° | 119.9° |
| C55 | C56 | O57 | 120.0° | 120.3° |
| C56 | C55 | H551 | 120.0° | 120.5° |
| O41 | C37 | C38 | 119.8° | 120.1° |
| C37 | O41 | H4 | 109.5° | 114.0° |
| C37 | C38 | C39 | 119.9° | 119.9° |
| C37 | C38 | H381 | 120.0° | 120.0° |
| C39 | C38 | H381 | 120.0° | 120.1° |
| C38 | C39 | H391 | 119.9° | 120.0° |
| H013 | C01 | H011 | 109.5° | 109.4° |
| H013 | C01 | H012 | 109.5° | 109.4° |
| H011 | C01 | H012 | 109.4° | 109.5° |
| H032 | C03 | H031 | 109.5° | 109.4° |
| H042 | C04 | H041 | 109.5° | 109.4° |
| H112 | C11 | H111 | 109.5° | 109.5° |
| H272 | C27 | H273 | 109.5° | 109.5° |
| H272 | C27 | H271 | 109.4° | 109.5° |
| H273 | C27 | H271 | 109.5° | 109.5° |
| H293 | C29 | H291 | 109.4° | 109.5° |
| H293 | C29 | H292 | 109.5° | 109.5° |
| H291 | C29 | H292 | 109.4° | 109.5° |
| H341 | C34 | H342 | 109.4° | 109.5° |
| H331 | N33 | H2 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O21 | C19 | O20 | C10 | 179.2° | 180.0° |
| O21 | C19 | C10 | C11 | 59.8° | 120.0° |
| O21 | C19 | C10 | N09 | 173.9° | 0.0° |
| O21 | C19 | C10 | H101 | 55.6° | 120.0° |
| O21 | C19 | O20 | H3 | 0.0° | 0.0° |
| O20 | C19 | C10 | C11 | 119.4° | 60.0° |
| O20 | C19 | C10 | N09 | 6.9° | 180.0° |
| O20 | C19 | C10 | H101 | 125.2° | 60.0° |
| C19 | C10 | C11 | N09 | 122.2° | 120.0° |
| C19 | C10 | C11 | H101 | 115.5° | 120.0° |
| C19 | C10 | N09 | H101 | 116.5° | 120.0° |
| C19 | C10 | C11 | C12 | 120.6° | 175.0° |
| C19 | C10 | N09 | C07 | 171.1° | 85.0° |
| C19 | C10 | C11 | H112 | 0.5° | 65.1° |
| C19 | C10 | C11 | H111 | 118.3° | 55.0° |
| C19 | C10 | N09 | H091 | 8.9° | 95.0° |
| C10 | C19 | O20 | H3 | 179.2° | 180.0° |
| C11 | C10 | N09 | H101 | 120.7° | 120.0° |
| C10 | C11 | C12 | H112 | 121.1° | 120.0° |
| C10 | C11 | C12 | H111 | 121.1° | 120.0° |
| C11 | C10 | N09 | C07 | 66.2° | 155.0° |
| C10 | C11 | C12 | C13 | 118.9° | 90.0° |
| C10 | C11 | C12 | C17 | 60.7° | 90.0° |
| C10 | C11 | H112 | H111 | 116.4° | 120.1° |
| C11 | C10 | N09 | H091 | 113.8° | 25.0° |
| N09 | C10 | C11 | C12 | 1.6° | 65.0° |
| C10 | N09 | C07 | H091 | 180.0° | 179.9° |
| C10 | N09 | C07 | O08 | 0.9° | 0.0° |
| C10 | N09 | C07 | N06 | 179.9° | 180.0° |
| N09 | C10 | C11 | H112 | 122.7° | 55.0° |
| N09 | C10 | C11 | H111 | 119.5° | 175.0° |
| C11 | C12 | C13 | C17 | 179.6° | 180.0° |
| C11 | C12 | C13 | C14 | 179.7° | 180.0° |
| C11 | C12 | C17 | C16 | 179.4° | 179.5° |
| C12 | C11 | C10 | H101 | 123.9° | 55.0° |
| C11 | C12 | C13 | H131 | 0.3° | 0.3° |
| C11 | C12 | C17 | H171 | 0.6° | 0.3° |
| C12 | C11 | H112 | H111 | 116.4° | 120.0° |
| N09 | C07 | O08 | N06 | 179.0° | 180.0° |
| N09 | C07 | N06 | C05 | 179.0° | 180.0° |
| C07 | N09 | C10 | H101 | 54.5° | 35.0° |
| N09 | C07 | N06 | H061 | 1.0° | 0.0° |
| O08 | C07 | N06 | C05 | 0.0° | 0.0° |
| O08 | C07 | N06 | H061 | 180.0° | 180.0° |
| O08 | C07 | N09 | H091 | 179.1° | 180.0° |
| C07 | N06 | C05 | H061 | 180.0° | 180.0° |
| C07 | N06 | C05 | C04 | 66.5° | 85.0° |
| C07 | N06 | C05 | C22 | 156.2° | 155.0° |
| C07 | N06 | C05 | H051 | 45.2° | 35.0° |
| N06 | C07 | N09 | H091 | 0.1° | 0.0° |
| C12 | C13 | C14 | H131 | 180.0° | 179.7° |
| C13 | C12 | C17 | C16 | 0.2° | 0.5° |
| C12 | C13 | C14 | O18 | 179.8° | 179.8° |
| C12 | C13 | C14 | C15 | 0.2° | 0.3° |
| C13 | C12 | C17 | H171 | 179.8° | 179.7° |
| C13 | C12 | C11 | H112 | 120.0° | 30.0° |
| C13 | C12 | C11 | H111 | 2.2° | 150.0° |
| C17 | C12 | C13 | C14 | 0.1° | 0.0° |
| C12 | C17 | C16 | H171 | 180.0° | 179.2° |
| C12 | C17 | C16 | C15 | 0.6° | 0.8° |
| C17 | C12 | C13 | H131 | 179.9° | 179.7° |
| C17 | C12 | C11 | H112 | 60.4° | 150.0° |
| C17 | C12 | C11 | H111 | 178.2° | 30.0° |
| C12 | C17 | C16 | H161 | 179.4° | 179.2° |
| N06 | C05 | C04 | C22 | 138.0° | 120.0° |
| N06 | C05 | C04 | H051 | 112.0° | 119.9° |
| N06 | C05 | C04 | C03 | 156.2° | 65.0° |
| N06 | C05 | C22 | H051 | 111.4° | 120.0° |
| N06 | C05 | C22 | O23 | 46.9° | 0.1° |
| N06 | C05 | C22 | N24 | 132.5° | 180.0° |
| N06 | C05 | C04 | H042 | 35.9° | 175.0° |
| N06 | C05 | C04 | H041 | 83.5° | 55.1° |
| C05 | C04 | C03 | H042 | 120.3° | 120.0° |
| C05 | C04 | C03 | H041 | 120.3° | 120.0° |
| C04 | C05 | C22 | H051 | 110.0° | 120.0° |
| C05 | C04 | C03 | S02 | 46.6° | 180.0° |
| C04 | C05 | C22 | O23 | 91.8° | 120.0° |
| C04 | C05 | C22 | N24 | 88.9° | 60.0° |
| C05 | C04 | C03 | H032 | 166.7° | 60.0° |
| C05 | C04 | C03 | H031 | 73.5° | 60.0° |
| C05 | C04 | H042 | H041 | 119.2° | 119.9° |
| C04 | C05 | N06 | H061 | 113.5° | 95.1° |
| C03 | C04 | C05 | C22 | 65.9° | 175.0° |
| C04 | C03 | S02 | H032 | 120.0° | 120.0° |
| C04 | C03 | S02 | H031 | 120.1° | 120.0° |
| C04 | C03 | S02 | C01 | 179.9° | 180.0° |
| C04 | C03 | H032 | H031 | 119.8° | 120.1° |
| C03 | C04 | H042 | H041 | 119.2° | 120.0° |
| C03 | C04 | C05 | H051 | 44.1° | 55.0° |
| C13 | C14 | O18 | C15 | 179.9° | 179.9° |
| C13 | C14 | C15 | C16 | 0.2° | 0.0° |
| C13 | C14 | C15 | H151 | 179.8° | 180.0° |
| C13 | C14 | O18 | H181 | 180.0° | 90.0° |
| C17 | C16 | C15 | C14 | 0.5° | 0.5° |
| C17 | C16 | C15 | H161 | 180.0° | 180.0° |
| C17 | C16 | C15 | H151 | 179.5° | 179.5° |
| C05 | C22 | O23 | N24 | 179.3° | 179.9° |
| C05 | C22 | N24 | C25 | 179.2° | 179.9° |
| C22 | C05 | C04 | H042 | 173.9° | 54.9° |
| C22 | C05 | C04 | H041 | 54.4° | 65.0° |
| C22 | C05 | N06 | H061 | 23.8° | 25.0° |
| C05 | C22 | N24 | H241 | 0.8° | 0.0° |
| C03 | S02 | C01 | H013 | 180.0° | 60.0° |
| C03 | S02 | C01 | H011 | 60.0° | 60.0° |
| C03 | S02 | C01 | H012 | 60.0° | 180.0° |
| S02 | C03 | H032 | H031 | 119.8° | 119.9° |
| S02 | C03 | C04 | H042 | 73.6° | 60.0° |
| S02 | C03 | C04 | H041 | 166.9° | 60.0° |
| S02 | C01 | H013 | H011 | 120.0° | 120.0° |
| S02 | C01 | H013 | H012 | 120.0° | 120.0° |
| S02 | C01 | H011 | H012 | 119.9° | 120.1° |
| C01 | S02 | C03 | H032 | 60.0° | 60.0° |
| C01 | S02 | C03 | H031 | 59.8° | 59.9° |
| O18 | C14 | C15 | C16 | 179.9° | 180.0° |
| O18 | C14 | C13 | H131 | 0.2° | 0.1° |
| O18 | C14 | C15 | H151 | 0.1° | 0.1° |
| C14 | C15 | C16 | H151 | 180.0° | 180.0° |
| C15 | C14 | C13 | H131 | 179.8° | 180.0° |
| C14 | C15 | C16 | H161 | 179.4° | 179.5° |
| C15 | C14 | O18 | H181 | 0.0° | 90.0° |
| C15 | C16 | C17 | H171 | 179.5° | 180.0° |
| O23 | C22 | N24 | C25 | 1.4° | 0.0° |
| O23 | C22 | C05 | H051 | 158.3° | 120.0° |
| O23 | C22 | N24 | H241 | 178.6° | 179.9° |
| C22 | N24 | C25 | H241 | 180.0° | 179.9° |
| C22 | N24 | C25 | C42 | 93.9° | 155.0° |
| C22 | N24 | C25 | C26 | 148.4° | 85.0° |
| N24 | C22 | C05 | H051 | 21.1° | 60.0° |
| C22 | N24 | C25 | H251 | 27.4° | 35.0° |
| N24 | C25 | C42 | O43 | 28.1° | 155.6° |
| N24 | C25 | C42 | C26 | 114.9° | 119.9° |
| N24 | C25 | C42 | H251 | 123.7° | 120.0° |
| N24 | C25 | C26 | H251 | 123.6° | 120.0° |
| N24 | C25 | C42 | N44 | 151.5° | 24.3° |
| N24 | C25 | C26 | C27 | 97.8° | 56.6° |
| N24 | C25 | C26 | N28 | 140.5° | 176.6° |
| N24 | C25 | C26 | H261 | 20.2° | 63.4° |
| O43 | C42 | C25 | N44 | 179.6° | 179.9° |
| O43 | C42 | C25 | C26 | 86.9° | 84.4° |
| O43 | C42 | N44 | C45 | 0.4° | 5.0° |
| O43 | C42 | C25 | H251 | 151.7° | 35.6° |
| O43 | C42 | N44 | H441 | 179.6° | 175.0° |
| C42 | C25 | C26 | H251 | 121.6° | 120.1° |
| C25 | C42 | N44 | C45 | 180.0° | 175.0° |
| C42 | C25 | C26 | C27 | 147.5° | 176.5° |
| C42 | C25 | C26 | N28 | 25.8° | 63.5° |
| C42 | C25 | C26 | H261 | 94.6° | 56.5° |
| C42 | C25 | N24 | H241 | 86.1° | 24.9° |
| C25 | C42 | N44 | H441 | 0.0° | 4.9° |
| C26 | C25 | C42 | N44 | 93.5° | 95.6° |
| C25 | C26 | C27 | N28 | 122.0° | 120.0° |
| C25 | C26 | C27 | H261 | 117.7° | 120.0° |
| C25 | C26 | N28 | H261 | 119.6° | 120.0° |
| C25 | C26 | N28 | C30 | 109.7° | 123.2° |
| C25 | C26 | N28 | C29 | 80.0° | 56.7° |
| C25 | C26 | C27 | H272 | 180.0° | 60.0° |
| C25 | C26 | C27 | H273 | 60.0° | 60.0° |
| C25 | C26 | C27 | H271 | 60.0° | 180.0° |
| C26 | C25 | N24 | H241 | 31.6° | 95.0° |
| C42 | N44 | C45 | H441 | 180.0° | 180.0° |
| C42 | N44 | C45 | C46 | 170.4° | 174.9° |
| N44 | C42 | C25 | H251 | 27.9° | 144.3° |
| C42 | N44 | C45 | H451 | 9.6° | 5.1° |
| O52 | C51 | C46 | C45 | 70.8° | 64.6° |
| O52 | C51 | C46 | C49 | 115.9° | 118.7° |
| O52 | C51 | C46 | H511 | 125.5° | 122.7° |
| O52 | C51 | C46 | O47 | 124.2° | 115.2° |
| O52 | C51 | C49 | O50 | 4.6° | 20.2° |
| O52 | C51 | C49 | H511 | 125.7° | 122.7° |
| O52 | C51 | C49 | C48 | 122.6° | 138.1° |
| O52 | C51 | C49 | H491 | 118.2° | 104.0° |
| N44 | C45 | C46 | H451 | 180.0° | 180.0° |
| N44 | C45 | C46 | C51 | 165.9° | 174.9° |
| N44 | C45 | C46 | O47 | 2.2° | 4.8° |
| C45 | C46 | C51 | O47 | 165.0° | 179.8° |
| C45 | C46 | C51 | C49 | 173.4° | 176.8° |
| C45 | C46 | O47 | C48 | 170.7° | 152.6° |
| C45 | C46 | C51 | H511 | 54.8° | 58.1° |
| C46 | C45 | N44 | H441 | 9.6° | 5.1° |
| C27 | C26 | N28 | H261 | 119.7° | 120.0° |
| C27 | C26 | N28 | C30 | 129.6° | 116.8° |
| C27 | C26 | N28 | C29 | 40.7° | 63.3° |
| C27 | C26 | C25 | H251 | 25.8° | 63.4° |
| C26 | C27 | H272 | H273 | 120.0° | 120.0° |
| C26 | C27 | H272 | H271 | 120.0° | 120.0° |
| C26 | C27 | H273 | H271 | 120.0° | 120.0° |
| C26 | N28 | C30 | O31 | 6.5° | 5.1° |
| C26 | N28 | C30 | C29 | 170.3° | 179.9° |
| C26 | N28 | C30 | C32 | 177.6° | 174.8° |
| N28 | C26 | C25 | H251 | 95.9° | 56.6° |
| N28 | C26 | C27 | H272 | 58.0° | 60.0° |
| N28 | C26 | C27 | H273 | 61.9° | 180.0° |
| N28 | C26 | C27 | H271 | 178.0° | 60.0° |
| C26 | N28 | C29 | H293 | 180.0° | 90.0° |
| C26 | N28 | C29 | H291 | 60.0° | 150.0° |
| C26 | N28 | C29 | H292 | 60.0° | 30.0° |
| C46 | C51 | C49 | O50 | 111.0° | 98.4° |
| C46 | C51 | C49 | H511 | 118.6° | 118.6° |
| C51 | C46 | O47 | C48 | 6.2° | 27.7° |
| C46 | C51 | C49 | C48 | 6.9° | 19.5° |
| C51 | C46 | C45 | H451 | 14.1° | 5.0° |
| C46 | C51 | C49 | H491 | 126.1° | 137.4° |
| C46 | C51 | O52 | H521 | 180.0° | 61.5° |
| O47 | C46 | C51 | C49 | 8.3° | 3.5° |
| C46 | O47 | C48 | C49 | 1.2° | 40.1° |
| C46 | O47 | C48 | N53 | 121.1° | 78.2° |
| O47 | C46 | C45 | H451 | 177.8° | 175.2° |
| C46 | O47 | C48 | H481 | 118.0° | 158.5° |
| O47 | C46 | C51 | H511 | 110.3° | 122.1° |
| O50 | C49 | C51 | C48 | 117.9° | 118.0° |
| O50 | C49 | C51 | H491 | 122.8° | 124.2° |
| O50 | C49 | C48 | O47 | 114.2° | 82.8° |
| O50 | C49 | C48 | H491 | 122.4° | 124.1° |
| O50 | C49 | C48 | N53 | 124.6° | 158.9° |
| O50 | C49 | C48 | H481 | 5.8° | 35.7° |
| O50 | C49 | C51 | H511 | 130.3° | 142.9° |
| C51 | C49 | C48 | O47 | 4.0° | 35.2° |
| C51 | C49 | C48 | H491 | 119.4° | 117.9° |
| C51 | C49 | C48 | N53 | 117.2° | 83.1° |
| C51 | C49 | C48 | H481 | 124.0° | 153.7° |
| C51 | C49 | O50 | H501 | 180.0° | 68.4° |
| C49 | C51 | O52 | H521 | 69.3° | 176.2° |
| O31 | C30 | N28 | C32 | 176.0° | 179.9° |
| O31 | C30 | N28 | C29 | 176.8° | 174.8° |
| O31 | C30 | C32 | C34 | 94.9° | 92.2° |
| O31 | C30 | C32 | N33 | 25.4° | 27.8° |
| O31 | C30 | C32 | H321 | 145.6° | 147.8° |
| O47 | C48 | C49 | N53 | 121.1° | 118.3° |
| O47 | C48 | C49 | H481 | 120.0° | 118.5° |
| O47 | C48 | N53 | H481 | 121.2° | 123.5° |
| O47 | C48 | N53 | C59 | 131.1° | 130.6° |
| O47 | C48 | N53 | C54 | 49.1° | 49.4° |
| O47 | C48 | C49 | H491 | 123.3° | 153.1° |
| N28 | C30 | C32 | C34 | 81.1° | 87.9° |
| N28 | C30 | C32 | N33 | 158.7° | 152.1° |
| C30 | N28 | C26 | H261 | 9.9° | 3.2° |
| C30 | N28 | C29 | H293 | 9.8° | 90.0° |
| C30 | N28 | C29 | H291 | 129.8° | 30.0° |
| C30 | N28 | C29 | H292 | 110.2° | 150.0° |
| N28 | C30 | C32 | H321 | 38.4° | 32.0° |
| C29 | N28 | C30 | C32 | 7.3° | 5.3° |
| C29 | N28 | C26 | H261 | 160.5° | 176.7° |
| N28 | C29 | H293 | H291 | 120.0° | 120.0° |
| N28 | C29 | H293 | H292 | 120.0° | 120.0° |
| N28 | C29 | H291 | H292 | 120.0° | 120.0° |
| C49 | C48 | N53 | H481 | 118.3° | 123.2° |
| C49 | C48 | N53 | C59 | 108.4° | 116.1° |
| C49 | C48 | N53 | C54 | 71.4° | 63.9° |
| C48 | C49 | C51 | H511 | 111.7° | 99.1° |
| C48 | C49 | O50 | H501 | 63.3° | 180.0° |
| C48 | N53 | C59 | O60 | 0.0° | 0.2° |
| C48 | N53 | C59 | C54 | 179.8° | 180.0° |
| C48 | N53 | C59 | N58 | 179.8° | 179.5° |
| C48 | N53 | C54 | C55 | 179.8° | 180.0° |
| N53 | C48 | C49 | H491 | 2.2° | 34.8° |
| C48 | N53 | C54 | H541 | 0.2° | 0.3° |
| C30 | C32 | C34 | N33 | 120.3° | 120.0° |
| C30 | C32 | C34 | H321 | 119.5° | 120.0° |
| C30 | C32 | C34 | C35 | 150.0° | 173.9° |
| C30 | C32 | N33 | H321 | 119.7° | 120.1° |
| C30 | C32 | C34 | H341 | 89.4° | 66.1° |
| C30 | C32 | C34 | H342 | 29.4° | 54.0° |
| C30 | C32 | N33 | H331 | 180.0° | 60.0° |
| C30 | C32 | N33 | H2 | 60.0° | 176.0° |
| C32 | C34 | C35 | H341 | 120.6° | 120.0° |
| C32 | C34 | C35 | H342 | 120.6° | 120.0° |
| C34 | C32 | N33 | H321 | 119.7° | 119.9° |
| C32 | C34 | C35 | C36 | 152.5° | 95.6° |
| C32 | C34 | C35 | C40 | 27.5° | 84.8° |
| C32 | C34 | H341 | H342 | 118.1° | 120.1° |
| C34 | C32 | N33 | H331 | 59.4° | 60.0° |
| C34 | C32 | N33 | H2 | 179.4° | 64.0° |
| C35 | C34 | C32 | N33 | 89.7° | 66.1° |
| C34 | C35 | C36 | C40 | 180.0° | 179.6° |
| C34 | C35 | C36 | C37 | 180.0° | 179.9° |
| C34 | C35 | C40 | C39 | 180.0° | 179.8° |
| C35 | C34 | C32 | H321 | 30.5° | 53.9° |
| C35 | C34 | H341 | H342 | 118.1° | 120.0° |
| C34 | C35 | C36 | H361 | 0.0° | 0.1° |
| C34 | C35 | C40 | H401 | 0.0° | 0.0° |
| O60 | C59 | N53 | N58 | 179.9° | 179.2° |
| O60 | C59 | N53 | C54 | 179.8° | 179.8° |
| O60 | C59 | N58 | C56 | 179.9° | 179.9° |
| O60 | C59 | N58 | H581 | 0.1° | 0.8° |
| N33 | C32 | C34 | H341 | 30.9° | 53.9° |
| N33 | C32 | C34 | H342 | 149.7° | 173.9° |
| C32 | N33 | H331 | H2 | 120.0° | 124.0° |
| C59 | N53 | C54 | C55 | 0.0° | 0.0° |
| N53 | C59 | N58 | C56 | 0.0° | 0.8° |
| C59 | N53 | C48 | H481 | 9.9° | 7.1° |
| C59 | N53 | C54 | H541 | 180.0° | 179.7° |
| N53 | C59 | N58 | H581 | 180.0° | 180.0° |
| C54 | N53 | C59 | N58 | 0.0° | 0.5° |
| N53 | C54 | C55 | H541 | 180.0° | 179.7° |
| N53 | C54 | C55 | C56 | 0.1° | 0.3° |
| C54 | N53 | C48 | H481 | 170.3° | 172.9° |
| N53 | C54 | C55 | H551 | 179.9° | 179.8° |
| C59 | N58 | C56 | H581 | 180.0° | 179.2° |
| C59 | N58 | C56 | C55 | 0.1° | 0.6° |
| C59 | N58 | C56 | O57 | 179.9° | 179.5° |
| C54 | C55 | C56 | N58 | 0.2° | 0.0° |
| C54 | C55 | C56 | H551 | 180.0° | 180.0° |
| C54 | C55 | C56 | O57 | 179.8° | 180.0° |
| C35 | C36 | C37 | H361 | 180.0° | 179.9° |
| C36 | C35 | C40 | C39 | 0.0° | 0.5° |
| C35 | C36 | C37 | O41 | 180.0° | 180.0° |
| C35 | C36 | C37 | C38 | 0.0° | 0.0° |
| C36 | C35 | C34 | H341 | 31.9° | 24.4° |
| C36 | C35 | C34 | H342 | 86.9° | 144.4° |
| C36 | C35 | C40 | H401 | 180.0° | 179.7° |
| C40 | C35 | C36 | C37 | 0.0° | 0.3° |
| C35 | C40 | C39 | H401 | 180.0° | 179.8° |
| C35 | C40 | C39 | C38 | 0.0° | 0.5° |
| C40 | C35 | C34 | H341 | 148.1° | 155.2° |
| C40 | C35 | C34 | H342 | 93.1° | 35.2° |
| C40 | C35 | C36 | H361 | 180.0° | 179.8° |
| C35 | C40 | C39 | H391 | 180.0° | 179.7° |
| C36 | C37 | O41 | C38 | 180.0° | 180.0° |
| C36 | C37 | C38 | C39 | 0.0° | 0.0° |
| C36 | C37 | C38 | H381 | 180.0° | 180.0° |
| C36 | C37 | O41 | H4 | 180.0° | 90.0° |
| N58 | C56 | C55 | O57 | 180.0° | 179.9° |
| N58 | C56 | C55 | H551 | 179.9° | 180.0° |
| C40 | C39 | C38 | C37 | 0.0° | 0.2° |
| C40 | C39 | C38 | H391 | 180.0° | 179.8° |
| C40 | C39 | C38 | H381 | 180.0° | 179.8° |
| C56 | C55 | C54 | H541 | 179.9° | 179.9° |
| C55 | C56 | N58 | H581 | 179.9° | 179.7° |
| O41 | C37 | C38 | C39 | 180.0° | 180.0° |
| O41 | C37 | C36 | H361 | 0.0° | 0.0° |
| O41 | C37 | C38 | H381 | 0.1° | 0.0° |
| C37 | C38 | C39 | H381 | 180.0° | 180.0° |
| C38 | C37 | C36 | H361 | 180.0° | 180.0° |
| C37 | C38 | C39 | H391 | 180.0° | 180.0° |
| C38 | C37 | O41 | H4 | 0.1° | 90.0° |
| O57 | C56 | C55 | H551 | 0.1° | 0.0° |
| O57 | C56 | N58 | H581 | 0.1° | 0.3° |
| C38 | C39 | C40 | H401 | 180.0° | 179.7° |
| H101 | C10 | C11 | H112 | 115.0° | 175.0° |
| H101 | C10 | C11 | H111 | 2.8° | 65.0° |
| H101 | C10 | N09 | H091 | 125.5° | 145.0° |
| H151 | C15 | C16 | H161 | 0.5° | 0.5° |
| H171 | C17 | C16 | H161 | 0.6° | 0.0° |
| H261 | C26 | C25 | H251 | 143.8° | 176.6° |
| H261 | C26 | C27 | H272 | 62.2° | 180.0° |
| H261 | C26 | C27 | H273 | 177.8° | 60.0° |
| H261 | C26 | C27 | H271 | 57.7° | 60.0° |
| H013 | C01 | H011 | H012 | 120.0° | 119.9° |
| H032 | C03 | C04 | H042 | 46.4° | 60.0° |
| H032 | C03 | C04 | H041 | 73.1° | NaN° |
| H031 | C03 | C04 | H042 | 166.3° | 180.0° |
| H031 | C03 | C04 | H041 | 46.8° | 60.0° |
| H042 | C04 | C05 | H051 | 76.1° | 65.1° |
| H041 | C04 | C05 | H051 | 164.4° | 175.0° |
| H051 | C05 | N06 | H061 | 134.9° | 145.0° |
| H251 | C25 | N24 | H241 | 152.6° | 145.0° |
| H272 | C27 | H273 | H271 | 120.0° | 120.0° |
| H293 | C29 | H291 | H292 | 120.0° | 120.0° |
| H321 | C32 | C34 | H341 | 151.2° | 173.9° |
| H321 | C32 | C34 | H342 | 90.1° | 66.1° |
| H321 | C32 | N33 | H331 | 60.3° | 179.9° |
| H321 | C32 | N33 | H2 | 59.7° | 55.9° |
| H381 | C38 | C39 | H391 | 0.0° | 0.0° |
| H391 | C39 | C40 | H401 | 0.0° | 0.0° |
| H451 | C45 | N44 | H441 | 170.4° | 174.9° |
| H481 | C48 | C49 | H491 | 116.7° | 88.4° |
| H491 | C49 | C51 | H511 | 7.5° | 18.8° |
| H491 | C49 | O50 | H501 | 58.1° | 55.8° |
| H511 | C51 | O52 | H521 | 55.4° | 61.1° |
| H541 | C54 | C55 | H551 | 0.1° | 0.1° |
