PRD_000454
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | doub | 1.22Å | 1.24Å | |
| C | C2 | sing | 1.48Å | 1.40Å | |
| N1 | C2 | doub | 1.32Å | 1.36Å | Aromatic |
| N1 | C8A | sing | 1.33Å | 1.34Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.37Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C4A | sing | 1.41Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C4A | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C4A | C8A | sing | 1.42Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.36Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | sing | 1.36Å | 1.39Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C8A | doub | 1.41Å | 1.39Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N | CA | sing | 1.46Å | 1.45Å | |
| N | H | sing | 0.97Å | 1.00Å | |
| CA | C1 | sing | 1.51Å | 1.52Å | |
| CA | CB | sing | 1.53Å | 1.50Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| C1 | O1 | doub | 1.21Å | 1.24Å | |
| CB | CG | sing | 1.51Å | 1.51Å | |
| CB | HB2 | sing | 1.09Å | 1.10Å | |
| CB | HB3 | sing | 1.09Å | 1.10Å | |
| CG | OD1 | doub | 1.21Å | 1.22Å | |
| CG | ND2 | sing | 1.35Å | 1.31Å | |
| ND2 | HD21 | sing | 0.97Å | 1.00Å | |
| ND2 | HD22 | sing | 0.97Å | 1.00Å | |
| C9 | O2 | sing | 1.43Å | 1.42Å | |
| C9 | CA1 | sing | 1.53Å | 1.54Å | |
| C9 | HC | sing | 1.09Å | 1.10Å | |
| O2 | HO | sing | 0.97Å | 0.95Å | |
| CA1 | N2 | sing | 1.46Å | 1.45Å | |
| CA1 | CB1 | sing | 1.53Å | 1.54Å | |
| CA1 | HA1 | sing | 1.09Å | 1.10Å | |
| N2 | H1 | sing | 0.97Å | 1.00Å | |
| CB1 | CG1 | sing | 1.51Å | 1.51Å | |
| CB1 | HB21 | sing | 1.09Å | 1.10Å | |
| CB1 | HB31 | sing | 1.09Å | 1.10Å | |
| CG1 | CD1 | doub | 1.38Å | 1.39Å | Aromatic |
| CG1 | CD2 | sing | 1.38Å | 1.39Å | Aromatic |
| CD1 | CE1 | sing | 1.38Å | 1.39Å | Aromatic |
| CD1 | HD1 | sing | 1.08Å | 1.08Å | |
| CD2 | CE2 | doub | 1.38Å | 1.38Å | Aromatic |
| CD2 | HD2 | sing | 1.08Å | 1.08Å | |
| CE1 | CZ | doub | 1.38Å | 1.38Å | Aromatic |
| CE1 | HE1 | sing | 1.08Å | 1.08Å | |
| CE2 | CZ | sing | 1.38Å | 1.39Å | Aromatic |
| CE2 | HE2 | sing | 1.08Å | 1.08Å | |
| CZ | HZ | sing | 1.08Å | 1.08Å | |
| N11 | CM | sing | 1.47Å | 1.46Å | |
| N11 | C21 | sing | 1.47Å | 1.47Å | |
| N11 | C81 | sing | 1.47Å | 1.46Å | |
| CM | HM1 | sing | 1.09Å | 1.10Å | |
| CM | HM2 | sing | 1.09Å | 1.10Å | |
| C21 | CC | sing | 1.51Å | 1.52Å | |
| C21 | C31 | sing | 1.53Å | 1.52Å | |
| C21 | H2 | sing | 1.09Å | 1.10Å | |
| CC | O3 | doub | 1.21Å | 1.23Å | |
| C31 | C3A | sing | 1.53Å | 1.51Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C31 | H32 | sing | 1.09Å | 1.10Å | |
| C3A | C41 | sing | 1.53Å | 1.52Å | |
| C3A | C7A | sing | 1.53Å | 1.57Å | |
| C3A | H3A | sing | 1.09Å | 1.10Å | |
| C41 | C51 | sing | 1.53Å | 1.52Å | |
| C41 | H41 | sing | 1.09Å | 1.10Å | |
| C41 | H42 | sing | 1.09Å | 1.10Å | |
| C51 | C61 | sing | 1.53Å | 1.52Å | |
| C51 | H51 | sing | 1.09Å | 1.10Å | |
| C51 | H52 | sing | 1.09Å | 1.10Å | |
| C61 | C71 | sing | 1.53Å | 1.51Å | |
| C61 | H61 | sing | 1.09Å | 1.10Å | |
| C61 | H62 | sing | 1.09Å | 1.10Å | |
| C71 | C7A | sing | 1.53Å | 1.52Å | |
| C71 | H71 | sing | 1.09Å | 1.10Å | |
| C71 | H72 | sing | 1.09Å | 1.10Å | |
| C7A | C81 | sing | 1.53Å | 1.52Å | |
| C7A | H7A | sing | 1.09Å | 1.10Å | |
| C81 | H81 | sing | 1.09Å | 1.10Å | |
| C81 | H82 | sing | 1.09Å | 1.10Å | |
| N3 | CD | sing | 1.46Å | 1.45Å | |
| N3 | HN1 | sing | 0.97Å | 1.00Å | |
| CD | C11 | sing | 1.53Å | 1.51Å | |
| CD | C22 | sing | 1.53Å | 1.51Å | |
| CD | C32 | sing | 1.53Å | 1.53Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C22 | H21 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H23 | sing | 1.09Å | 1.10Å | |
| C32 | H311 | sing | 1.09Å | 1.10Å | |
| C32 | H321 | sing | 1.09Å | 1.10Å | |
| C32 | H33 | sing | 1.09Å | 1.10Å | |
| C | N | sing | 1.35Å | 1.34Å | |
| C1 | N2 | sing | 1.35Å | 1.33Å | |
| C9 | CM | sing | 1.53Å | 1.53Å | |
| CC | N3 | sing | 1.35Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | C2 | 125.3° | 120.0° |
| O | C | N | 123.5° | 120.0° |
| C | C2 | N1 | 118.1° | 119.2° |
| C | C2 | C3 | 122.5° | 119.2° |
| C2 | C | N | 111.1° | 120.0° |
| C2 | N1 | C8A | 123.5° | 121.3° |
| N1 | C2 | C3 | 119.3° | 121.5° |
| N1 | C8A | C4A | 118.8° | 120.0° |
| N1 | C8A | C8 | 119.6° | 121.0° |
| C2 | C3 | C4 | 119.1° | 119.8° |
| C2 | C3 | H3 | 120.4° | 120.1° |
| C4 | C3 | H3 | 120.5° | 120.1° |
| C3 | C4 | C4A | 119.4° | 118.2° |
| C3 | C4 | H4 | 120.3° | 120.9° |
| C4A | C4 | H4 | 120.3° | 120.9° |
| C4 | C4A | C5 | 120.7° | 121.3° |
| C4 | C4A | C8A | 119.9° | 119.1° |
| C5 | C4A | C8A | 119.3° | 119.6° |
| C4A | C5 | C6 | 119.1° | 119.6° |
| C4A | C5 | H5 | 120.5° | 120.2° |
| C4A | C8A | C8 | 121.7° | 119.0° |
| C6 | C5 | H5 | 120.4° | 120.2° |
| C5 | C6 | C7 | 121.1° | 120.9° |
| C5 | C6 | H6 | 119.4° | 119.5° |
| C7 | C6 | H6 | 119.5° | 119.6° |
| C6 | C7 | C8 | 119.9° | 121.1° |
| C6 | C7 | H7 | 120.1° | 119.4° |
| C8 | C7 | H7 | 120.0° | 119.5° |
| C7 | C8 | C8A | 118.9° | 119.7° |
| C7 | C8 | H8 | 120.5° | 120.1° |
| C8A | C8 | H8 | 120.6° | 120.1° |
| CA | N | H | 118.3° | 120.1° |
| N | CA | C1 | 112.0° | 109.5° |
| N | CA | CB | 109.9° | 109.4° |
| N | CA | HA | 107.4° | 109.5° |
| CA | N | C | 123.4° | 120.0° |
| H | N | C | 118.3° | 120.0° |
| C1 | CA | CB | 109.4° | 109.5° |
| C1 | CA | HA | 107.9° | 109.5° |
| CA | C1 | O1 | 124.4° | 120.0° |
| CA | C1 | N2 | 114.8° | 120.0° |
| CB | CA | HA | 110.1° | 109.5° |
| CA | CB | CG | 107.0° | 109.5° |
| CA | CB | HB2 | 110.3° | 109.5° |
| CA | CB | HB3 | 110.3° | 109.4° |
| O1 | C1 | N2 | 120.8° | 120.0° |
| CG | CB | HB2 | 110.3° | 109.5° |
| CG | CB | HB3 | 110.3° | 109.4° |
| CB | CG | OD1 | 122.6° | 120.0° |
| CB | CG | ND2 | 121.3° | 120.0° |
| HB2 | CB | HB3 | 108.7° | 109.5° |
| OD1 | CG | ND2 | 116.0° | 120.1° |
| CG | ND2 | HD21 | 120.0° | 120.0° |
| CG | ND2 | HD22 | 120.0° | 120.0° |
| HD21 | ND2 | HD22 | 120.0° | 120.0° |
| O2 | C9 | CA1 | 106.9° | 109.5° |
| O2 | C9 | HC | 113.6° | 109.5° |
| C9 | O2 | HO | 109.5° | 114.0° |
| O2 | C9 | CM | 109.8° | 109.5° |
| CA1 | C9 | HC | 106.7° | 109.5° |
| C9 | CA1 | N2 | 107.2° | 109.4° |
| C9 | CA1 | CB1 | 113.0° | 109.4° |
| C9 | CA1 | HA1 | 108.4° | 109.5° |
| CA1 | C9 | CM | 116.3° | 109.5° |
| HC | C9 | CM | 103.6° | 109.5° |
| N2 | CA1 | CB1 | 108.6° | 109.5° |
| N2 | CA1 | HA1 | 112.8° | 109.5° |
| CA1 | N2 | H1 | 120.0° | 120.1° |
| CA1 | N2 | C1 | 120.0° | 120.0° |
| CB1 | CA1 | HA1 | 106.9° | 109.5° |
| CA1 | CB1 | CG1 | 111.8° | 109.5° |
| CA1 | CB1 | HB21 | 108.7° | 109.5° |
| CA1 | CB1 | HB31 | 108.7° | 109.5° |
| H1 | N2 | C1 | 120.0° | 120.0° |
| CG1 | CB1 | HB21 | 108.7° | 109.4° |
| CG1 | CB1 | HB31 | 108.7° | 109.5° |
| CB1 | CG1 | CD1 | 119.7° | 120.0° |
| CB1 | CG1 | CD2 | 119.1° | 120.0° |
| HB21 | CB1 | HB31 | 110.2° | 109.5° |
| CD1 | CG1 | CD2 | 121.1° | 120.0° |
| CG1 | CD1 | CE1 | 119.1° | 120.0° |
| CG1 | CD1 | HD1 | 120.4° | 120.0° |
| CG1 | CD2 | CE2 | 119.0° | 120.0° |
| CG1 | CD2 | HD2 | 120.5° | 120.0° |
| CE1 | CD1 | HD1 | 120.5° | 120.0° |
| CD1 | CE1 | CZ | 120.0° | 120.0° |
| CD1 | CE1 | HE1 | 120.0° | 120.0° |
| CE2 | CD2 | HD2 | 120.5° | 120.0° |
| CD2 | CE2 | CZ | 120.3° | 120.0° |
| CD2 | CE2 | HE2 | 119.9° | 120.0° |
| CZ | CE1 | HE1 | 120.0° | 120.0° |
| CE1 | CZ | CE2 | 120.4° | 120.0° |
| CE1 | CZ | HZ | 119.8° | 120.0° |
| CZ | CE2 | HE2 | 119.8° | 120.0° |
| CE2 | CZ | HZ | 119.8° | 120.0° |
| CM | N11 | C21 | 113.4° | 111.0° |
| CM | N11 | C81 | 106.0° | 111.0° |
| N11 | CM | HM1 | 108.5° | 109.5° |
| N11 | CM | HM2 | 108.5° | 109.5° |
| N11 | CM | C9 | 112.5° | 109.5° |
| C21 | N11 | C81 | 111.2° | 111.4° |
| N11 | C21 | CC | 117.2° | 109.5° |
| N11 | C21 | C31 | 110.5° | 109.6° |
| N11 | C21 | H2 | 102.3° | 109.4° |
| N11 | C81 | C7A | 113.8° | 109.4° |
| N11 | C81 | H81 | 108.0° | 109.4° |
| N11 | C81 | H82 | 108.0° | 109.5° |
| HM1 | CM | HM2 | 110.4° | 109.5° |
| HM1 | CM | C9 | 108.5° | 109.5° |
| HM2 | CM | C9 | 108.5° | 109.4° |
| CC | C21 | C31 | 106.5° | 109.5° |
| CC | C21 | H2 | 106.6° | 109.5° |
| C21 | CC | O3 | 119.5° | 120.0° |
| C21 | CC | N3 | 113.2° | 120.0° |
| C31 | C21 | H2 | 113.9° | 109.4° |
| C21 | C31 | C3A | 110.8° | 109.2° |
| C21 | C31 | H31 | 109.0° | 109.5° |
| C21 | C31 | H32 | 109.0° | 109.5° |
| O3 | CC | N3 | 127.3° | 120.0° |
| C3A | C31 | H31 | 109.0° | 109.5° |
| C3A | C31 | H32 | 109.0° | 109.5° |
| C31 | C3A | C41 | 109.0° | 109.7° |
| C31 | C3A | C7A | 110.1° | 109.2° |
| C31 | C3A | H3A | 109.8° | 109.4° |
| H31 | C31 | H32 | 109.9° | 109.5° |
| C41 | C3A | C7A | 110.7° | 109.8° |
| C41 | C3A | H3A | 109.2° | 109.4° |
| C3A | C41 | C51 | 112.9° | 109.6° |
| C3A | C41 | H41 | 108.3° | 109.5° |
| C3A | C41 | H42 | 108.3° | 109.4° |
| C7A | C3A | H3A | 108.0° | 109.3° |
| C3A | C7A | C71 | 111.5° | 109.5° |
| C3A | C7A | C81 | 109.0° | 109.0° |
| C3A | C7A | H7A | 109.2° | 109.6° |
| C51 | C41 | H41 | 108.3° | 109.4° |
| C51 | C41 | H42 | 108.4° | 109.5° |
| C41 | C51 | C61 | 111.0° | 109.3° |
| C41 | C51 | H51 | 109.0° | 109.5° |
| C41 | C51 | H52 | 108.9° | 109.5° |
| H41 | C41 | H42 | 110.6° | 109.4° |
| C61 | C51 | H51 | 109.0° | 109.5° |
| C61 | C51 | H52 | 109.0° | 109.4° |
| C51 | C61 | C71 | 106.8° | 109.4° |
| C51 | C61 | H61 | 110.3° | 109.5° |
| C51 | C61 | H62 | 110.4° | 109.5° |
| H51 | C51 | H52 | 110.0° | 109.5° |
| C71 | C61 | H61 | 110.4° | 109.4° |
| C71 | C61 | H62 | 110.4° | 109.5° |
| C61 | C71 | C7A | 110.2° | 109.6° |
| C61 | C71 | H71 | 109.2° | 109.4° |
| C61 | C71 | H72 | 109.2° | 109.4° |
| H61 | C61 | H62 | 108.6° | 109.5° |
| C7A | C71 | H71 | 109.2° | 109.5° |
| C7A | C71 | H72 | 109.2° | 109.4° |
| C71 | C7A | C81 | 111.8° | 109.1° |
| C71 | C7A | H7A | 106.3° | 109.7° |
| H71 | C71 | H72 | 109.7° | 109.5° |
| C81 | C7A | H7A | 108.9° | 110.0° |
| C7A | C81 | H81 | 108.1° | 109.5° |
| C7A | C81 | H82 | 108.1° | 109.5° |
| H81 | C81 | H82 | 110.9° | 109.5° |
| CD | N3 | HN1 | 117.3° | 119.9° |
| N3 | CD | C11 | 105.9° | 109.5° |
| N3 | CD | C22 | 111.1° | 109.5° |
| N3 | CD | C32 | 112.2° | 109.5° |
| CD | N3 | CC | 125.5° | 120.0° |
| HN1 | N3 | CC | 117.2° | 120.0° |
| C11 | CD | C22 | 107.0° | 109.4° |
| C11 | CD | C32 | 109.1° | 109.5° |
| CD | C11 | H11 | 109.5° | 109.4° |
| CD | C11 | H12 | 109.5° | 109.5° |
| CD | C11 | H13 | 109.5° | 109.5° |
| C22 | CD | C32 | 111.2° | 109.5° |
| CD | C22 | H21 | 109.5° | 109.4° |
| CD | C22 | H22 | 109.5° | 109.5° |
| CD | C22 | H23 | 109.5° | 109.5° |
| CD | C32 | H311 | 109.5° | 109.5° |
| CD | C32 | H321 | 109.5° | 109.5° |
| CD | C32 | H33 | 109.4° | 109.5° |
| H11 | C11 | H12 | 109.4° | 109.5° |
| H11 | C11 | H13 | 109.5° | 109.4° |
| H12 | C11 | H13 | 109.5° | 109.5° |
| H21 | C22 | H22 | 109.5° | 109.4° |
| H21 | C22 | H23 | 109.5° | 109.5° |
| H22 | C22 | H23 | 109.4° | 109.5° |
| H311 | C32 | H321 | 109.5° | 109.4° |
| H311 | C32 | H33 | 109.5° | 109.5° |
| H321 | C32 | H33 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | C2 | N | 179.4° | 179.6° |
| O | C | C2 | N1 | 172.1° | 179.9° |
| O | C | C2 | C3 | 11.6° | 0.1° |
| O | C | N | CA | 6.9° | 4.0° |
| O | C | N | H | 173.0° | 176.0° |
| C | C2 | N1 | C3 | 176.5° | 179.9° |
| C | C2 | N1 | C8A | 175.7° | 180.0° |
| C | C2 | C3 | C4 | 175.6° | 180.0° |
| C | C2 | C3 | H3 | 4.4° | 0.1° |
| C2 | C | N | CA | 173.6° | 175.6° |
| C2 | C | N | H | 6.4° | 4.4° |
| N1 | C2 | C3 | C4 | 0.7° | 0.1° |
| N1 | C2 | C3 | H3 | 179.4° | 180.0° |
| C2 | N1 | C8A | C4A | 0.4° | 0.0° |
| C2 | N1 | C8A | C8 | 179.1° | 179.9° |
| N1 | C2 | C | N | 7.3° | 0.3° |
| C8A | N1 | C2 | C3 | 0.7° | 0.1° |
| N1 | C8A | C4A | C4 | 0.1° | 0.0° |
| N1 | C8A | C4A | C5 | 179.7° | 180.0° |
| N1 | C8A | C4A | C8 | 179.5° | 180.0° |
| N1 | C8A | C8 | C7 | 179.7° | 180.0° |
| N1 | C8A | C8 | H8 | 0.3° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C4A | 0.3° | 0.0° |
| C2 | C3 | C4 | H4 | 179.7° | 180.0° |
| C3 | C2 | C | N | 169.0° | 179.7° |
| C3 | C4 | C4A | H4 | 180.0° | 179.9° |
| C3 | C4 | C4A | C5 | 179.6° | 180.0° |
| C3 | C4 | C4A | C8A | 0.1° | 0.0° |
| H3 | C3 | C4 | C4A | 179.8° | 180.0° |
| H3 | C3 | C4 | H4 | 0.2° | 0.1° |
| C4 | C4A | C5 | C8A | 179.8° | 180.0° |
| C4 | C4A | C5 | C6 | 179.7° | 180.0° |
| C4 | C4A | C5 | H5 | 0.3° | 0.0° |
| C4 | C4A | C8A | C8 | 179.5° | 180.0° |
| H4 | C4 | C4A | C5 | 0.4° | 0.0° |
| H4 | C4 | C4A | C8A | 179.9° | 180.0° |
| C4A | C5 | C6 | H5 | 180.0° | 180.0° |
| C4A | C5 | C6 | C7 | 0.0° | 0.0° |
| C4A | C5 | C6 | H6 | 180.0° | 180.0° |
| C5 | C4A | C8A | C8 | 0.2° | 0.1° |
| C8A | C4A | C5 | C6 | 0.1° | 0.1° |
| C8A | C4A | C5 | H5 | 179.9° | 180.0° |
| C4A | C8A | C8 | C7 | 0.2° | 0.0° |
| C4A | C8A | C8 | H8 | 179.8° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.0° | 0.0° |
| C5 | C6 | C7 | H7 | 180.0° | 180.0° |
| H5 | C5 | C6 | C7 | 180.0° | 180.0° |
| H5 | C5 | C6 | H6 | 0.0° | 0.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C8A | 0.1° | 0.0° |
| C6 | C7 | C8 | H8 | 179.9° | 180.0° |
| H6 | C6 | C7 | C8 | 180.0° | 180.0° |
| H6 | C6 | C7 | H7 | 0.0° | 0.0° |
| C7 | C8 | C8A | H8 | 180.0° | 180.0° |
| H7 | C7 | C8 | C8A | 179.9° | 180.0° |
| H7 | C7 | C8 | H8 | 0.1° | 0.0° |
| CA | N | H | C | 180.0° | 180.0° |
| N | CA | C1 | CB | 122.2° | 119.9° |
| N | CA | C1 | HA | 118.0° | 120.1° |
| N | CA | CB | HA | 118.1° | 120.0° |
| N | CA | C1 | O1 | 99.1° | 0.1° |
| N | CA | CB | CG | 67.9° | 65.9° |
| N | CA | CB | HB2 | 52.0° | 54.2° |
| N | CA | CB | HB3 | 172.1° | 174.2° |
| N | CA | C1 | N2 | 79.9° | 180.0° |
| H | N | CA | C1 | 57.4° | 82.1° |
| H | N | CA | CB | 64.4° | 37.9° |
| H | N | CA | HA | 175.8° | 157.9° |
| C1 | CA | CB | HA | 118.5° | 120.0° |
| CA | C1 | O1 | N2 | 178.9° | 179.9° |
| C1 | CA | CB | CG | 168.6° | 174.1° |
| C1 | CA | CB | HB2 | 71.4° | 65.8° |
| C1 | CA | CB | HB3 | 48.7° | 54.2° |
| CA | C1 | N2 | CA1 | 178.1° | 180.0° |
| CA | C1 | N2 | H1 | 1.8° | 0.1° |
| C1 | CA | N | C | 122.6° | 97.9° |
| CB | CA | C1 | O1 | 23.0° | 120.0° |
| CA | CB | CG | HB2 | 120.0° | 120.1° |
| CA | CB | CG | HB3 | 120.0° | 120.0° |
| CA | CB | HB2 | HB3 | 121.0° | 120.0° |
| CA | CB | CG | OD1 | 48.8° | 5.7° |
| CA | CB | CG | ND2 | 127.2° | 174.2° |
| CB | CA | N | C | 115.5° | 142.1° |
| CB | CA | C1 | N2 | 158.0° | 60.1° |
| HA | CA | C1 | O1 | 142.9° | 120.0° |
| HA | CA | CB | CG | 50.2° | 54.1° |
| HA | CA | CB | HB2 | 170.2° | 174.2° |
| HA | CA | CB | HB3 | 69.8° | 65.8° |
| HA | CA | N | C | 4.2° | 22.2° |
| HA | CA | C1 | N2 | 38.2° | 59.9° |
| O1 | C1 | N2 | CA1 | 2.9° | 0.0° |
| O1 | C1 | N2 | H1 | 177.2° | 180.0° |
| CG | CB | HB2 | HB3 | 121.0° | 120.0° |
| CB | CG | OD1 | ND2 | 176.2° | 180.0° |
| CB | CG | ND2 | HD21 | 176.3° | 0.1° |
| CB | CG | ND2 | HD22 | 3.7° | 180.0° |
| HB2 | CB | CG | OD1 | 168.8° | 125.8° |
| HB2 | CB | CG | ND2 | 7.2° | 54.2° |
| HB3 | CB | CG | OD1 | 71.2° | 114.3° |
| HB3 | CB | CG | ND2 | 112.8° | 65.8° |
| OD1 | CG | ND2 | HD21 | 0.0° | 179.9° |
| OD1 | CG | ND2 | HD22 | 180.0° | 0.1° |
| CG | ND2 | HD21 | HD22 | 180.0° | 179.9° |
| O2 | C9 | CA1 | HC | 121.9° | 120.0° |
| O2 | C9 | CA1 | CM | 123.1° | 120.0° |
| O2 | C9 | HC | CM | 119.1° | 120.0° |
| O2 | C9 | CA1 | N2 | 74.6° | 65.0° |
| O2 | C9 | CA1 | CB1 | 45.1° | 55.0° |
| O2 | C9 | CA1 | HA1 | 163.4° | 175.0° |
| O2 | C9 | CM | N11 | 158.1° | 67.3° |
| O2 | C9 | CM | HM1 | 38.1° | 172.7° |
| O2 | C9 | CM | HM2 | 81.9° | 52.7° |
| CA1 | C9 | HC | CM | 123.3° | 120.0° |
| CA1 | C9 | O2 | HO | 180.0° | 60.0° |
| C9 | CA1 | N2 | CB1 | 122.5° | 120.0° |
| C9 | CA1 | N2 | HA1 | 119.2° | 120.0° |
| C9 | CA1 | CB1 | HA1 | 119.2° | 120.0° |
| C9 | CA1 | N2 | H1 | 80.7° | 24.9° |
| C9 | CA1 | CB1 | CG1 | 165.6° | 175.0° |
| C9 | CA1 | CB1 | HB21 | 45.6° | 65.0° |
| C9 | CA1 | CB1 | HB31 | 74.4° | 55.0° |
| CA1 | C9 | CM | N11 | 80.3° | 172.6° |
| CA1 | C9 | CM | HM1 | 159.7° | 52.6° |
| CA1 | C9 | CM | HM2 | 39.7° | 67.4° |
| C9 | CA1 | N2 | C1 | 99.3° | 155.0° |
| HC | C9 | O2 | HO | 62.6° | 180.0° |
| HC | C9 | CA1 | N2 | 47.3° | 55.0° |
| HC | C9 | CA1 | CB1 | 167.0° | 175.0° |
| HC | C9 | CA1 | HA1 | 74.7° | 65.0° |
| HC | C9 | CM | N11 | 36.4° | 52.6° |
| HC | C9 | CM | HM1 | 83.6° | 67.4° |
| HC | C9 | CM | HM2 | 156.4° | 172.6° |
| HO | O2 | C9 | CM | 52.9° | 60.0° |
| N2 | CA1 | CB1 | HA1 | 122.0° | 120.1° |
| CA1 | N2 | H1 | C1 | 180.0° | 179.9° |
| N2 | CA1 | CB1 | CG1 | 46.8° | 65.0° |
| N2 | CA1 | CB1 | HB21 | 73.2° | 54.9° |
| N2 | CA1 | CB1 | HB31 | 166.8° | 175.0° |
| N2 | CA1 | C9 | CM | 162.3° | 175.0° |
| CB1 | CA1 | N2 | H1 | 41.8° | 95.0° |
| CA1 | CB1 | CG1 | HB21 | 120.0° | 120.0° |
| CA1 | CB1 | CG1 | HB31 | 120.0° | 120.0° |
| CA1 | CB1 | HB21 | HB31 | 119.0° | 120.1° |
| CA1 | CB1 | CG1 | CD1 | 72.1° | 90.0° |
| CA1 | CB1 | CG1 | CD2 | 105.6° | 90.2° |
| CB1 | CA1 | N2 | C1 | 138.2° | 85.1° |
| CB1 | CA1 | C9 | CM | 78.0° | 65.0° |
| HA1 | CA1 | N2 | H1 | 160.1° | 144.9° |
| HA1 | CA1 | CB1 | CG1 | 75.2° | 55.0° |
| HA1 | CA1 | CB1 | HB21 | 164.8° | 175.0° |
| HA1 | CA1 | CB1 | HB31 | 44.8° | 65.0° |
| HA1 | CA1 | N2 | C1 | 19.9° | 35.0° |
| HA1 | CA1 | C9 | CM | 40.3° | 55.0° |
| CG1 | CB1 | HB21 | HB31 | 119.0° | 120.0° |
| CB1 | CG1 | CD1 | CD2 | 177.7° | 179.8° |
| CB1 | CG1 | CD1 | CE1 | 177.7° | 180.0° |
| CB1 | CG1 | CD1 | HD1 | 2.3° | 0.1° |
| CB1 | CG1 | CD2 | CE2 | 177.7° | 180.0° |
| CB1 | CG1 | CD2 | HD2 | 2.3° | 0.1° |
| HB21 | CB1 | CG1 | CD1 | 167.8° | 30.0° |
| HB21 | CB1 | CG1 | CD2 | 14.4° | 149.8° |
| HB31 | CB1 | CG1 | CD1 | 47.8° | 150.0° |
| HB31 | CB1 | CG1 | CD2 | 134.4° | 29.8° |
| CG1 | CD1 | CE1 | HD1 | 180.0° | 179.9° |
| CD1 | CG1 | CD2 | CE2 | 0.0° | 0.2° |
| CD1 | CG1 | CD2 | HD2 | 180.0° | 179.7° |
| CG1 | CD1 | CE1 | CZ | 0.2° | 0.0° |
| CG1 | CD1 | CE1 | HE1 | 179.8° | 180.0° |
| CD2 | CG1 | CD1 | CE1 | 0.0° | 0.2° |
| CD2 | CG1 | CD1 | HD1 | 180.0° | 179.7° |
| CG1 | CD2 | CE2 | HD2 | 180.0° | 179.9° |
| CG1 | CD2 | CE2 | CZ | 0.1° | 0.0° |
| CG1 | CD2 | CE2 | HE2 | 179.9° | 180.0° |
| CD1 | CE1 | CZ | HE1 | 180.0° | 180.0° |
| CD1 | CE1 | CZ | CE2 | 0.3° | 0.2° |
| CD1 | CE1 | CZ | HZ | 179.7° | 179.9° |
| HD1 | CD1 | CE1 | CZ | 179.8° | 179.9° |
| HD1 | CD1 | CE1 | HE1 | 0.2° | 0.1° |
| CD2 | CE2 | CZ | CE1 | 0.3° | 0.2° |
| CD2 | CE2 | CZ | HE2 | 180.0° | 180.0° |
| CD2 | CE2 | CZ | HZ | 179.7° | 179.9° |
| HD2 | CD2 | CE2 | CZ | 179.9° | 179.9° |
| HD2 | CD2 | CE2 | HE2 | 0.1° | 0.0° |
| CE1 | CZ | CE2 | HZ | 180.0° | 179.9° |
| CE1 | CZ | CE2 | HE2 | 179.7° | 179.8° |
| HE1 | CE1 | CZ | CE2 | 179.7° | 179.8° |
| HE1 | CE1 | CZ | HZ | 0.3° | 0.1° |
| HE2 | CE2 | CZ | HZ | 0.3° | 0.1° |
| CM | N11 | C21 | C81 | 119.3° | 124.2° |
| N11 | CM | HM1 | HM2 | 118.7° | 120.0° |
| N11 | CM | HM1 | C9 | 122.5° | 120.0° |
| N11 | CM | HM2 | C9 | 122.5° | 120.0° |
| CM | N11 | C21 | CC | 60.0° | 54.2° |
| CM | N11 | C21 | C31 | 177.9° | 174.3° |
| CM | N11 | C21 | H2 | 56.3° | 65.7° |
| CM | N11 | C81 | C7A | 178.5° | 174.0° |
| CM | N11 | C81 | H81 | 61.5° | 66.1° |
| CM | N11 | C81 | H82 | 58.5° | 54.0° |
| C21 | N11 | CM | HM1 | 84.4° | 42.2° |
| C21 | N11 | CM | HM2 | 35.5° | 77.9° |
| N11 | C21 | CC | C31 | 124.2° | 120.2° |
| N11 | C21 | CC | H2 | 113.9° | 119.9° |
| N11 | C21 | C31 | H2 | 114.5° | 119.9° |
| N11 | C21 | CC | O3 | 51.7° | 20.1° |
| N11 | C21 | C31 | C3A | 58.9° | 58.9° |
| N11 | C21 | C31 | H31 | 61.1° | 61.1° |
| N11 | C21 | C31 | H32 | 178.9° | 178.8° |
| C21 | N11 | C81 | C7A | 57.9° | 61.8° |
| C21 | N11 | C81 | H81 | 62.1° | 58.2° |
| C21 | N11 | C81 | H82 | 177.9° | 178.2° |
| C21 | N11 | CM | C9 | 155.6° | 162.2° |
| N11 | C21 | CC | N3 | 128.7° | 160.0° |
| C81 | N11 | CM | HM1 | 37.8° | 166.6° |
| C81 | N11 | CM | HM2 | 157.8° | 46.6° |
| C81 | N11 | C21 | CC | 179.3° | 178.5° |
| C81 | N11 | C21 | C31 | 58.5° | 61.4° |
| C81 | N11 | C21 | H2 | 63.1° | 58.5° |
| N11 | C81 | C7A | C3A | 54.0° | 59.6° |
| N11 | C81 | C7A | C71 | 69.7° | 59.9° |
| N11 | C81 | C7A | H81 | 120.0° | 119.9° |
| N11 | C81 | C7A | H82 | 120.0° | 120.1° |
| N11 | C81 | C7A | H7A | 173.1° | 179.7° |
| N11 | C81 | H81 | H82 | 118.2° | 120.1° |
| C81 | N11 | CM | C9 | 82.2° | 73.4° |
| HM1 | CM | HM2 | C9 | 118.7° | 120.0° |
| CC | C21 | C31 | H2 | 117.2° | 120.0° |
| C21 | CC | O3 | N3 | 179.6° | 180.0° |
| CC | C21 | C31 | C3A | 172.8° | 179.0° |
| CC | C21 | C31 | H31 | 67.2° | 59.0° |
| CC | C21 | C31 | H32 | 52.8° | 61.1° |
| C21 | CC | N3 | CD | 177.4° | 180.0° |
| C21 | CC | N3 | HN1 | 2.6° | 0.0° |
| C31 | C21 | CC | O3 | 72.5° | 100.1° |
| C21 | C31 | C3A | H31 | 120.0° | 119.9° |
| C21 | C31 | C3A | H32 | 120.0° | 119.9° |
| C21 | C31 | H31 | H32 | 119.4° | 120.1° |
| C21 | C31 | C3A | C41 | 177.6° | 178.3° |
| C21 | C31 | C3A | C7A | 55.9° | 57.9° |
| C21 | C31 | C3A | H3A | 62.9° | 61.6° |
| C31 | C21 | CC | N3 | 107.1° | 79.9° |
| H2 | C21 | CC | O3 | 165.5° | 140.0° |
| H2 | C21 | C31 | C3A | 55.6° | 61.1° |
| H2 | C21 | C31 | H31 | 175.6° | 179.0° |
| H2 | C21 | C31 | H32 | 64.4° | 58.8° |
| H2 | C21 | CC | N3 | 14.9° | 40.1° |
| O3 | CC | N3 | CD | 3.0° | 0.0° |
| O3 | CC | N3 | HN1 | 177.0° | 180.0° |
| C3A | C31 | H31 | H32 | 119.4° | 120.1° |
| C31 | C3A | C41 | C7A | 121.2° | 120.0° |
| C31 | C3A | C41 | H3A | 119.9° | 120.1° |
| C31 | C3A | C7A | H3A | 119.9° | 119.6° |
| C31 | C3A | C41 | C51 | 73.0° | 60.5° |
| C31 | C3A | C41 | H41 | 47.0° | 59.6° |
| C31 | C3A | C41 | H42 | 167.0° | 179.5° |
| C31 | C3A | C7A | C71 | 71.3° | 61.1° |
| C31 | C3A | C7A | C81 | 52.5° | 58.2° |
| C31 | C3A | C7A | H7A | 171.5° | 178.6° |
| H31 | C31 | C3A | C41 | 57.6° | 58.4° |
| H31 | C31 | C3A | C7A | 64.1° | 62.0° |
| H31 | C31 | C3A | H3A | 177.1° | 178.4° |
| H32 | C31 | C3A | C41 | 62.4° | 61.8° |
| H32 | C31 | C3A | C7A | 175.9° | 177.8° |
| H32 | C31 | C3A | H3A | 57.1° | 58.3° |
| C41 | C3A | C7A | H3A | 119.5° | 120.0° |
| C3A | C41 | C51 | H41 | 120.0° | 120.1° |
| C3A | C41 | C51 | H42 | 120.0° | 120.0° |
| C3A | C41 | H41 | H42 | 118.6° | 119.9° |
| C3A | C41 | C51 | C61 | 56.8° | 60.0° |
| C3A | C41 | C51 | H51 | 63.3° | 60.0° |
| C3A | C41 | C51 | H52 | 176.8° | 179.9° |
| C41 | C3A | C7A | C71 | 49.2° | 59.3° |
| C41 | C3A | C7A | C81 | 173.1° | 178.6° |
| C41 | C3A | C7A | H7A | 68.0° | 61.0° |
| C7A | C3A | C41 | C51 | 48.2° | 59.5° |
| C7A | C3A | C41 | H41 | 168.2° | 179.6° |
| C7A | C3A | C41 | H42 | 71.8° | 60.5° |
| C3A | C7A | C71 | C61 | 58.5° | 59.6° |
| C3A | C7A | C71 | C81 | 122.3° | 119.2° |
| C3A | C7A | C71 | H7A | 119.0° | 120.2° |
| C3A | C7A | C71 | H71 | 61.6° | 60.4° |
| C3A | C7A | C71 | H72 | 178.5° | 179.6° |
| C3A | C7A | C81 | H7A | 119.1° | 120.2° |
| C3A | C7A | C81 | H81 | 66.0° | 60.3° |
| C3A | C7A | C81 | H82 | 174.0° | 179.6° |
| H3A | C3A | C41 | C51 | 167.0° | 179.5° |
| H3A | C3A | C41 | H41 | 73.0° | 60.5° |
| H3A | C3A | C41 | H42 | 47.0° | 59.4° |
| H3A | C3A | C7A | C71 | 168.7° | 179.3° |
| H3A | C3A | C7A | C81 | 67.4° | 61.4° |
| H3A | C3A | C7A | H7A | 51.5° | 59.0° |
| C51 | C41 | H41 | H42 | 118.6° | 119.9° |
| C41 | C51 | C61 | H51 | 120.0° | 120.0° |
| C41 | C51 | C61 | H52 | 120.0° | 119.9° |
| C41 | C51 | H51 | H52 | 119.3° | 120.1° |
| C41 | C51 | C61 | C71 | 63.0° | 60.3° |
| C41 | C51 | C61 | H61 | 176.9° | 179.8° |
| C41 | C51 | C61 | H62 | 57.0° | 59.7° |
| H41 | C41 | C51 | C61 | 176.8° | 180.0° |
| H41 | C41 | C51 | H51 | 56.7° | 60.0° |
| H41 | C41 | C51 | H52 | 63.2° | 60.1° |
| H42 | C41 | C51 | C61 | 63.2° | 60.1° |
| H42 | C41 | C51 | H51 | 176.8° | 179.9° |
| H42 | C41 | C51 | H52 | 56.8° | 59.8° |
| C61 | C51 | H51 | H52 | 119.4° | 120.1° |
| C51 | C61 | C71 | H61 | 120.0° | 119.9° |
| C51 | C61 | C71 | H62 | 120.0° | 120.0° |
| C51 | C61 | H61 | H62 | 121.1° | 120.1° |
| C51 | C61 | C71 | C7A | 64.4° | 60.3° |
| C51 | C61 | C71 | H71 | 55.6° | 59.8° |
| C51 | C61 | C71 | H72 | 175.6° | 179.7° |
| H51 | C51 | C61 | C71 | 57.0° | 59.7° |
| H51 | C51 | C61 | H61 | 63.0° | 60.2° |
| H51 | C51 | C61 | H62 | 177.0° | 179.7° |
| H52 | C51 | C61 | C71 | 177.0° | 179.8° |
| H52 | C51 | C61 | H61 | 57.0° | 59.9° |
| H52 | C51 | C61 | H62 | 63.0° | 60.2° |
| C71 | C61 | H61 | H62 | 121.1° | 120.0° |
| C61 | C71 | C7A | H71 | 120.0° | 120.0° |
| C61 | C71 | C7A | H72 | 120.0° | 120.0° |
| C61 | C71 | H71 | H72 | 119.7° | 119.9° |
| C61 | C71 | C7A | C81 | 179.2° | 178.9° |
| C61 | C71 | C7A | H7A | 60.5° | 60.6° |
| H61 | C61 | C71 | C7A | 175.6° | 179.8° |
| H61 | C61 | C71 | H71 | 64.4° | 60.2° |
| H61 | C61 | C71 | H72 | 55.6° | 59.8° |
| H62 | C61 | C71 | C7A | 55.6° | 59.7° |
| H62 | C61 | C71 | H71 | 175.6° | 179.8° |
| H62 | C61 | C71 | H72 | 64.4° | 60.3° |
| C7A | C71 | H71 | H72 | 119.7° | 120.0° |
| C71 | C7A | C81 | H7A | 117.2° | 120.3° |
| C71 | C7A | C81 | H81 | 170.3° | 179.8° |
| C71 | C7A | C81 | H82 | 50.3° | 60.1° |
| H71 | C71 | C7A | C81 | 60.7° | 58.8° |
| H71 | C71 | C7A | H7A | 179.5° | 179.4° |
| H72 | C71 | C7A | C81 | 59.2° | 61.1° |
| H72 | C71 | C7A | H7A | 59.5° | 59.4° |
| C7A | C81 | H81 | H82 | 118.3° | 120.1° |
| H7A | C7A | C81 | H81 | 53.1° | 59.8° |
| H7A | C7A | C81 | H82 | 66.9° | 60.2° |
| CD | N3 | HN1 | CC | 180.0° | 179.9° |
| N3 | CD | C11 | C22 | 118.7° | 120.0° |
| N3 | CD | C11 | C32 | 120.9° | 120.0° |
| N3 | CD | C22 | C32 | 125.7° | 120.0° |
| N3 | CD | C11 | H11 | 180.0° | 60.0° |
| N3 | CD | C11 | H12 | 60.0° | 180.0° |
| N3 | CD | C11 | H13 | 60.0° | 60.0° |
| N3 | CD | C22 | H21 | 180.0° | 60.0° |
| N3 | CD | C22 | H22 | 60.0° | 180.0° |
| N3 | CD | C22 | H23 | 60.0° | 59.9° |
| N3 | CD | C32 | H311 | 180.0° | 60.0° |
| N3 | CD | C32 | H321 | 60.0° | 179.9° |
| N3 | CD | C32 | H33 | 60.0° | 60.0° |
| HN1 | N3 | CD | C11 | 0.8° | 120.0° |
| HN1 | N3 | CD | C22 | 115.1° | 0.1° |
| HN1 | N3 | CD | C32 | 119.7° | 120.0° |
| C11 | CD | C22 | C32 | 119.1° | 120.0° |
| CD | C11 | H11 | H12 | 120.0° | 120.0° |
| CD | C11 | H11 | H13 | 120.0° | 120.0° |
| CD | C11 | H12 | H13 | 120.0° | 120.0° |
| C11 | CD | C22 | H21 | 64.8° | 180.0° |
| C11 | CD | C22 | H22 | 55.2° | 60.0° |
| C11 | CD | C22 | H23 | 175.2° | 60.0° |
| C11 | CD | C32 | H311 | 63.0° | 60.0° |
| C11 | CD | C32 | H321 | 177.0° | 59.9° |
| C11 | CD | C32 | H33 | 57.0° | 180.0° |
| C11 | CD | N3 | CC | 179.1° | 60.0° |
| C22 | CD | C11 | H11 | 61.4° | 60.0° |
| C22 | CD | C11 | H12 | 178.7° | 60.0° |
| C22 | CD | C11 | H13 | 58.7° | 180.0° |
| CD | C22 | H21 | H22 | 120.0° | 120.0° |
| CD | C22 | H21 | H23 | 120.0° | 120.0° |
| CD | C22 | H22 | H23 | 120.0° | 120.1° |
| C22 | CD | C32 | H311 | 54.8° | 179.9° |
| C22 | CD | C32 | H321 | 65.2° | 60.0° |
| C22 | CD | C32 | H33 | 174.8° | 60.0° |
| C22 | CD | N3 | CC | 64.9° | 180.0° |
| C32 | CD | C11 | H11 | 59.1° | 180.0° |
| C32 | CD | C11 | H12 | 60.9° | 60.0° |
| C32 | CD | C11 | H13 | 179.1° | 60.0° |
| C32 | CD | C22 | H21 | 54.3° | 60.0° |
| C32 | CD | C22 | H22 | 174.3° | 59.9° |
| C32 | CD | C22 | H23 | 65.8° | 180.0° |
| CD | C32 | H311 | H321 | 120.0° | 120.0° |
| CD | C32 | H311 | H33 | 120.0° | 120.0° |
| CD | C32 | H321 | H33 | 120.0° | 120.1° |
| C32 | CD | N3 | CC | 60.3° | 60.0° |
| H11 | C11 | H12 | H13 | 120.0° | 120.0° |
| H21 | C22 | H22 | H23 | 120.0° | 120.0° |
| H311 | C32 | H321 | H33 | 120.0° | 120.0° |
