YA3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C58 | C57 | sing | 1.51Å | 1.50Å | |
| N56 | C57 | doub | 1.31Å | 1.31Å | Aromatic |
| N56 | N55 | sing | 1.29Å | 1.36Å | Aromatic |
| C57 | N59 | sing | 1.35Å | 1.38Å | Aromatic |
| S61 | C60 | sing | 1.71Å | 1.67Å | Aromatic |
| S61 | C02 | sing | 1.75Å | 1.65Å | Aromatic |
| N55 | C54 | doub | 1.30Å | 1.33Å | Aromatic |
| N59 | C60 | sing | 1.40Å | 1.38Å | |
| N59 | C54 | sing | 1.36Å | 1.33Å | Aromatic |
| C01 | C02 | sing | 1.51Å | 1.51Å | |
| C60 | C05 | doub | 1.38Å | 1.42Å | Aromatic |
| C54 | C15 | sing | 1.51Å | 1.54Å | |
| C02 | C03 | doub | 1.32Å | 1.43Å | Aromatic |
| C15 | C16 | sing | 1.53Å | 1.50Å | |
| C15 | N14 | sing | 1.46Å | 1.44Å | |
| C16 | C17 | sing | 1.51Å | 1.52Å | |
| C05 | C03 | sing | 1.45Å | 1.51Å | Aromatic |
| C05 | C06 | sing | 1.48Å | 1.51Å | |
| C03 | C04 | sing | 1.51Å | 1.51Å | |
| C17 | O53 | doub | 1.21Å | 1.20Å | |
| C17 | N18 | sing | 1.35Å | 1.44Å | |
| N14 | C06 | doub | 1.29Å | 1.38Å | |
| C06 | C07 | sing | 1.48Å | 1.51Å | |
| N18 | C19 | sing | 1.47Å | 1.46Å | |
| C19 | C20 | sing | 1.51Å | 1.53Å | |
| C07 | C08 | doub | 1.40Å | 1.38Å | Aromatic |
| C07 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C08 | C09 | sing | 1.38Å | 1.37Å | Aromatic |
| C20 | C21 | doub | 1.35Å | 1.40Å | Aromatic |
| C20 | N52 | sing | 1.34Å | 1.33Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C09 | C10 | doub | 1.39Å | 1.37Å | Aromatic |
| C21 | N22 | sing | 1.35Å | 1.32Å | Aromatic |
| N52 | N51 | doub | 1.29Å | 1.37Å | Aromatic |
| C25 | C26 | sing | 1.53Å | 1.53Å | |
| C25 | C24 | sing | 1.53Å | 1.54Å | |
| C12 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | CL11 | sing | 1.74Å | 1.75Å | |
| N22 | N51 | sing | 1.29Å | 1.35Å | Aromatic |
| N22 | C23 | sing | 1.46Å | 1.46Å | |
| C24 | C23 | sing | 1.53Å | 1.53Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H043 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C58 | H581 | sing | 1.09Å | 1.10Å | |
| C58 | H582 | sing | 1.09Å | 1.10Å | |
| C58 | H583 | sing | 1.09Å | 1.10Å | |
| N18 | H181 | sing | 0.97Å | 1.00Å | |
| C26 | N1 | sing | 1.47Å | 84.14Å | |
| N1 | C2 | sing | 1.35Å | 0.00Å | |
| C2 | C3 | sing | 1.51Å | 0.00Å | |
| C3 | N2 | sing | 1.47Å | 0.00Å | |
| N2 | C5 | sing | 1.39Å | 0.00Å | |
| C2 | O1 | doub | 1.21Å | 0.00Å | |
| C5 | C1 | sing | 1.40Å | 0.00Å | Aromatic |
| C1 | C4 | doub | 1.38Å | 0.00Å | Aromatic |
| C4 | C6 | sing | 1.39Å | 0.00Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 0.00Å | Aromatic |
| C7 | C8 | sing | 1.41Å | 0.00Å | Aromatic |
| C8 | C5 | doub | 1.39Å | 0.00Å | Aromatic |
| C8 | C9 | sing | 1.47Å | 0.00Å | |
| C7 | C11 | sing | 1.48Å | 0.00Å | |
| C9 | N3 | sing | 1.34Å | 0.00Å | |
| C11 | N3 | sing | 1.35Å | 0.00Å | |
| C9 | O3 | doub | 1.22Å | 0.00Å | |
| C11 | O2 | doub | 1.21Å | 0.00Å | |
| N3 | C14 | sing | 1.46Å | 0.00Å | |
| C14 | C18 | sing | 1.51Å | 0.00Å | |
| C18 | N4 | sing | 1.34Å | 0.00Å | |
| N4 | C27 | sing | 1.34Å | 0.00Å | |
| C27 | C28 | sing | 1.51Å | 0.00Å | |
| C28 | C29 | sing | 1.53Å | 0.00Å | |
| C29 | C14 | sing | 1.53Å | 0.00Å | |
| C18 | O5 | doub | 1.21Å | 0.00Å | |
| C27 | O4 | doub | 1.21Å | 0.00Å | |
| N1 | H2 | sing | 0.97Å | 0.00Å | |
| C3 | H3 | sing | 1.09Å | 0.00Å | |
| C3 | H4 | sing | 1.09Å | 0.00Å | |
| N2 | H5 | sing | 0.97Å | 0.00Å | |
| C1 | H6 | sing | 1.08Å | 0.00Å | |
| C4 | H7 | sing | 1.08Å | 0.00Å | |
| C6 | H8 | sing | 1.08Å | 0.00Å | |
| C14 | H9 | sing | 1.09Å | 0.00Å | |
| N4 | H10 | sing | 0.97Å | 0.00Å | |
| C28 | H11 | sing | 1.09Å | 0.00Å | |
| C28 | H12 | sing | 1.09Å | 0.00Å | |
| C29 | H13 | sing | 1.09Å | 0.00Å | |
| C29 | H14 | sing | 1.09Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C58 | C57 | N56 | 126.1° | 126.6° |
| C58 | C57 | N59 | 126.2° | 126.6° |
| C57 | C58 | H581 | 109.5° | 109.5° |
| C57 | C58 | H582 | 109.5° | 109.5° |
| C57 | C58 | H583 | 109.4° | 109.5° |
| C57 | N56 | N55 | 109.8° | 109.9° |
| N56 | C57 | N59 | 107.7° | 106.7° |
| N56 | N55 | C54 | 105.4° | 109.8° |
| C57 | N59 | C60 | 126.9° | 129.0° |
| C57 | N59 | C54 | 105.9° | 106.5° |
| C60 | S61 | C02 | 96.6° | 92.6° |
| S61 | C60 | N59 | 128.7° | 124.9° |
| S61 | C60 | C05 | 110.8° | 111.0° |
| S61 | C02 | C01 | 125.0° | 124.6° |
| S61 | C02 | C03 | 112.8° | 110.7° |
| N55 | C54 | N59 | 111.1° | 107.0° |
| N55 | C54 | C15 | 127.1° | 127.9° |
| C60 | N59 | C54 | 127.1° | 124.5° |
| N59 | C60 | C05 | 120.4° | 124.1° |
| N59 | C54 | C15 | 121.7° | 125.1° |
| C01 | C02 | C03 | 122.2° | 124.7° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.4° |
| C60 | C05 | C03 | 111.4° | 111.8° |
| C60 | C05 | C06 | 126.7° | 124.8° |
| C54 | C15 | C16 | 114.0° | 109.6° |
| C54 | C15 | N14 | 105.5° | 109.1° |
| C54 | C15 | H151 | 108.7° | 109.6° |
| C02 | C03 | C05 | 108.4° | 113.9° |
| C02 | C03 | C04 | 126.0° | 123.0° |
| C16 | C15 | N14 | 109.5° | 109.6° |
| C15 | C16 | C17 | 109.1° | 109.5° |
| C16 | C15 | H151 | 109.1° | 109.5° |
| C15 | C16 | H161 | 109.6° | 109.4° |
| C15 | C16 | H162 | 109.5° | 109.5° |
| C15 | N14 | C06 | 120.2° | 122.4° |
| N14 | C15 | H151 | 110.0° | 109.5° |
| C16 | C17 | O53 | 122.1° | 120.0° |
| C16 | C17 | N18 | 117.2° | 120.0° |
| C17 | C16 | H161 | 109.5° | 109.5° |
| C17 | C16 | H162 | 109.6° | 109.5° |
| C03 | C05 | C06 | 121.8° | 123.4° |
| C05 | C03 | C04 | 125.7° | 123.1° |
| C05 | C06 | N14 | 120.1° | 126.0° |
| C05 | C06 | C07 | 120.2° | 117.0° |
| C03 | C04 | H042 | 109.5° | 109.5° |
| C03 | C04 | H041 | 109.5° | 109.5° |
| C03 | C04 | H043 | 109.5° | 109.5° |
| O53 | C17 | N18 | 120.7° | 120.0° |
| C17 | N18 | C19 | 118.7° | 120.0° |
| C17 | N18 | H181 | 120.7° | 120.0° |
| N14 | C06 | C07 | 118.2° | 117.0° |
| C06 | C07 | C08 | 121.2° | 120.1° |
| C06 | C07 | C13 | 117.5° | 120.1° |
| N18 | C19 | C20 | 107.8° | 109.4° |
| N18 | C19 | H191 | 109.9° | 109.5° |
| N18 | C19 | H192 | 109.9° | 109.5° |
| C19 | N18 | H181 | 120.6° | 120.0° |
| C19 | C20 | C21 | 127.5° | 126.7° |
| C19 | C20 | N52 | 125.6° | 126.8° |
| C20 | C19 | H191 | 109.9° | 109.4° |
| C20 | C19 | H192 | 109.9° | 109.5° |
| C08 | C07 | C13 | 121.4° | 119.8° |
| C07 | C08 | C09 | 119.5° | 119.9° |
| C07 | C08 | H081 | 120.3° | 120.0° |
| C07 | C13 | C12 | 119.4° | 119.9° |
| C07 | C13 | H131 | 120.3° | 120.1° |
| C08 | C09 | C10 | 118.8° | 120.1° |
| C09 | C08 | H081 | 120.3° | 120.1° |
| C08 | C09 | H091 | 120.6° | 119.9° |
| C21 | C20 | N52 | 106.9° | 106.5° |
| C20 | C21 | N22 | 107.9° | 106.1° |
| C20 | C21 | H211 | 126.1° | 126.9° |
| C20 | N52 | N51 | 108.9° | 108.9° |
| C13 | C12 | C10 | 118.5° | 120.1° |
| C13 | C12 | H121 | 120.7° | 120.0° |
| C12 | C13 | H131 | 120.3° | 120.0° |
| C09 | C10 | C12 | 122.5° | 120.2° |
| C09 | C10 | CL11 | 119.2° | 119.9° |
| C10 | C09 | H091 | 120.6° | 119.9° |
| C21 | N22 | N51 | 109.2° | 108.3° |
| C21 | N22 | C23 | 125.4° | 125.9° |
| N22 | C21 | H211 | 126.0° | 127.0° |
| N52 | N51 | N22 | 107.0° | 110.2° |
| C26 | C25 | C24 | 113.1° | 109.5° |
| C26 | C25 | H252 | 108.5° | 109.5° |
| C26 | C25 | H251 | 108.6° | 109.4° |
| C25 | C26 | H261 | 125.0° | 109.4° |
| C25 | C26 | H262 | 125.0° | 109.4° |
| C25 | C26 | N1 | 13.9° | 109.4° |
| C25 | C24 | C23 | 114.0° | 109.5° |
| C25 | C24 | H242 | 108.3° | 109.5° |
| C25 | C24 | H241 | 108.3° | 109.5° |
| C24 | C25 | H252 | 108.6° | 109.5° |
| C24 | C25 | H251 | 108.5° | 109.5° |
| C12 | C10 | CL11 | 118.4° | 119.9° |
| C10 | C12 | H121 | 120.7° | 119.9° |
| N51 | N22 | C23 | 125.3° | 125.9° |
| N22 | C23 | C24 | 109.4° | 109.5° |
| N22 | C23 | H231 | 109.5° | 109.4° |
| N22 | C23 | H232 | 109.5° | 109.5° |
| C24 | C23 | H231 | 109.5° | 109.5° |
| C24 | C23 | H232 | 109.5° | 109.5° |
| C23 | C24 | H242 | 108.3° | 109.5° |
| C23 | C24 | H241 | 108.3° | 109.5° |
| H013 | C01 | H011 | 109.4° | 109.5° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H042 | C04 | H041 | 109.5° | 109.5° |
| H042 | C04 | H043 | 109.4° | 109.5° |
| H041 | C04 | H043 | 109.5° | 109.5° |
| H161 | C16 | H162 | 109.4° | 109.4° |
| H191 | C19 | H192 | 109.5° | 109.5° |
| H231 | C23 | H232 | 109.5° | 109.4° |
| H242 | C24 | H241 | 109.4° | 109.4° |
| H252 | C25 | H251 | 109.5° | 109.5° |
| H261 | C26 | H262 | 109.5° | 109.5° |
| H261 | C26 | N1 | 125.0° | 109.5° |
| H262 | C26 | N1 | 124.9° | 109.5° |
| H581 | C58 | H582 | 109.5° | 109.5° |
| H581 | C58 | H583 | 109.4° | 109.4° |
| H582 | C58 | H583 | 109.5° | 109.5° |
| C26 | N1 | C2 | 90.0° | 120.0° |
| C26 | N1 | H2 | 90.0° | 120.0° |
| N1 | C2 | C3 | 90.0° | 120.0° |
| N1 | C2 | O1 | 90.0° | 120.0° |
| C2 | N1 | H2 | 90.0° | 120.0° |
| C2 | C3 | N2 | 90.0° | 109.5° |
| C3 | C2 | O1 | 90.0° | 120.0° |
| C2 | C3 | H3 | 90.0° | 109.5° |
| C2 | C3 | H4 | 90.0° | 109.5° |
| C3 | N2 | C5 | 90.0° | 120.0° |
| N2 | C3 | H3 | 90.0° | 109.4° |
| N2 | C3 | H4 | 90.0° | 109.4° |
| C3 | N2 | H5 | 90.0° | 119.9° |
| N2 | C5 | C1 | 90.0° | 120.2° |
| N2 | C5 | C8 | 90.0° | 120.3° |
| C5 | N2 | H5 | 90.0° | 120.0° |
| C5 | C1 | C4 | 90.0° | 120.3° |
| C1 | C5 | C8 | 90.0° | 119.5° |
| C5 | C1 | H6 | 90.0° | 119.9° |
| C1 | C4 | C6 | 90.0° | 120.6° |
| C4 | C1 | H6 | 90.0° | 119.8° |
| C1 | C4 | H7 | 90.0° | 119.7° |
| C4 | C6 | C7 | 90.0° | 120.0° |
| C6 | C4 | H7 | 90.0° | 119.7° |
| C4 | C6 | H8 | 90.0° | 120.0° |
| C6 | C7 | C8 | 90.0° | 119.8° |
| C6 | C7 | C11 | 90.0° | 134.4° |
| C7 | C6 | H8 | 90.0° | 120.1° |
| C7 | C8 | C5 | 90.0° | 119.7° |
| C7 | C8 | C9 | 90.0° | 105.9° |
| C8 | C7 | C11 | 90.0° | 105.8° |
| C5 | C8 | C9 | 90.0° | 134.4° |
| C8 | C9 | N3 | 90.0° | 108.7° |
| C8 | C9 | O3 | 90.0° | 125.7° |
| C7 | C11 | N3 | 90.0° | 108.5° |
| C7 | C11 | O2 | 90.0° | 125.7° |
| C9 | N3 | C11 | 90.0° | 111.1° |
| N3 | C9 | O3 | 90.0° | 125.7° |
| C9 | N3 | C14 | 90.0° | 124.5° |
| N3 | C11 | O2 | 90.0° | 125.8° |
| C11 | N3 | C14 | 90.0° | 124.4° |
| N3 | C14 | C18 | 90.0° | 109.5° |
| N3 | C14 | C29 | 90.0° | 109.5° |
| N3 | C14 | H9 | 90.0° | 109.6° |
| C14 | C18 | N4 | 90.0° | 121.3° |
| C18 | C14 | C29 | 90.0° | 109.1° |
| C14 | C18 | O5 | 90.0° | 119.3° |
| C18 | C14 | H9 | 90.0° | 109.6° |
| C18 | N4 | C27 | 90.0° | 122.6° |
| N4 | C18 | O5 | 90.0° | 119.4° |
| C18 | N4 | H10 | 90.0° | 118.7° |
| N4 | C27 | C28 | 90.0° | 121.3° |
| N4 | C27 | O4 | 90.0° | 119.3° |
| C27 | N4 | H10 | 90.0° | 118.7° |
| C27 | C28 | C29 | 90.0° | 109.2° |
| C28 | C27 | O4 | 90.0° | 119.4° |
| C27 | C28 | H11 | 90.0° | 109.5° |
| C27 | C28 | H12 | 90.0° | 109.5° |
| C28 | C29 | C14 | 90.0° | 108.5° |
| C29 | C28 | H11 | 90.0° | 109.5° |
| C29 | C28 | H12 | 90.0° | 109.6° |
| C28 | C29 | H13 | 90.0° | 109.6° |
| C28 | C29 | H14 | 90.0° | 109.6° |
| C29 | C14 | H9 | 90.0° | 109.5° |
| C14 | C29 | H13 | 90.0° | 109.6° |
| C14 | C29 | H14 | 90.0° | 109.7° |
| H3 | C3 | H4 | 90.0° | 109.5° |
| H11 | C28 | H12 | 90.0° | 109.6° |
| H13 | C29 | H14 | 90.0° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C58 | C57 | N56 | N59 | 179.4° | 179.9° |
| C58 | C57 | N56 | N55 | 179.2° | 179.7° |
| C58 | C57 | N59 | C60 | 4.0° | 1.1° |
| C58 | C57 | N59 | C54 | 179.7° | 179.4° |
| C57 | C58 | H581 | H582 | 120.0° | 120.0° |
| C57 | C58 | H581 | H583 | 120.0° | 120.0° |
| C57 | C58 | H582 | H583 | 120.0° | 120.0° |
| C57 | N56 | N55 | C54 | 1.2° | 0.2° |
| N56 | C57 | N59 | C60 | 176.5° | 178.9° |
| N56 | C57 | N59 | C54 | 0.9° | 0.6° |
| N56 | C57 | C58 | H581 | 0.0° | 90.0° |
| N56 | C57 | C58 | H582 | 120.0° | 30.1° |
| N56 | C57 | C58 | H583 | 120.0° | 150.0° |
| N55 | N56 | C57 | N59 | 0.2° | 0.2° |
| N56 | N55 | C54 | N59 | 1.7° | 0.6° |
| N56 | N55 | C54 | C15 | 179.9° | 179.3° |
| C57 | N59 | C60 | S61 | 37.8° | 34.0° |
| C57 | N59 | C54 | N55 | 1.6° | 0.7° |
| C57 | N59 | C60 | C54 | 174.8° | 179.4° |
| C57 | N59 | C60 | C05 | 147.2° | 146.9° |
| C57 | N59 | C54 | C15 | 179.9° | 179.2° |
| N59 | C57 | C58 | H581 | 179.4° | 90.0° |
| N59 | C57 | C58 | H582 | 59.3° | 150.0° |
| N59 | C57 | C58 | H583 | 60.7° | 30.0° |
| S61 | C60 | N59 | C05 | 175.0° | 179.1° |
| S61 | C60 | N59 | C54 | 137.0° | 145.4° |
| C60 | S61 | C02 | C01 | 179.6° | 179.3° |
| C60 | S61 | C02 | C03 | 0.5° | 0.4° |
| S61 | C60 | C05 | C03 | 0.4° | 1.8° |
| S61 | C60 | C05 | C06 | 178.1° | 176.8° |
| C02 | S61 | C60 | N59 | 175.3° | 177.9° |
| S61 | C02 | C01 | C03 | 178.9° | 179.7° |
| C02 | S61 | C60 | C05 | 0.0° | 1.3° |
| S61 | C02 | C03 | C05 | 0.8° | 0.5° |
| S61 | C02 | C03 | C04 | 179.5° | 179.5° |
| S61 | C02 | C01 | H013 | 0.0° | 90.3° |
| S61 | C02 | C01 | H011 | 120.0° | 29.7° |
| S61 | C02 | C01 | H012 | 120.0° | 149.7° |
| N55 | C54 | N59 | C60 | 177.3° | 178.8° |
| N55 | C54 | N59 | C15 | 178.4° | 179.9° |
| N55 | C54 | C15 | C16 | 9.0° | 119.8° |
| N55 | C54 | C15 | N14 | 111.1° | 120.3° |
| N55 | C54 | C15 | H151 | 131.0° | 0.4° |
| C60 | N59 | C54 | C15 | 4.3° | 1.3° |
| N59 | C60 | C05 | C03 | 176.3° | 177.5° |
| N59 | C60 | C05 | C06 | 6.0° | 4.0° |
| C54 | N59 | C60 | C05 | 38.0° | 33.7° |
| N59 | C54 | C15 | C16 | 172.8° | 60.4° |
| N59 | C54 | C15 | N14 | 67.1° | 59.6° |
| N59 | C54 | C15 | H151 | 50.9° | 179.5° |
| C01 | C02 | C03 | C05 | 179.9° | 179.7° |
| C01 | C02 | C03 | C04 | 1.4° | 0.3° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C02 | C01 | H013 | H012 | 120.0° | 119.9° |
| C02 | C01 | H011 | H012 | 120.0° | 119.9° |
| C60 | C05 | C03 | C02 | 0.8° | 1.5° |
| C60 | C05 | C03 | C06 | 177.8° | 178.6° |
| C60 | C05 | C03 | C04 | 179.5° | 178.5° |
| C60 | C05 | C06 | N14 | 37.8° | 37.7° |
| C60 | C05 | C06 | C07 | 128.3° | 142.2° |
| C54 | C15 | C16 | N14 | 117.8° | 119.7° |
| C54 | C15 | C16 | H151 | 121.7° | 120.2° |
| C54 | C15 | N14 | H151 | 117.1° | 119.9° |
| C54 | C15 | C16 | C17 | 176.3° | 175.3° |
| C54 | C15 | N14 | C06 | 74.4° | 62.5° |
| C54 | C15 | C16 | H161 | 63.8° | 64.6° |
| C54 | C15 | C16 | H162 | 56.3° | 55.3° |
| C02 | C03 | C05 | C04 | 178.7° | 180.0° |
| C02 | C03 | C05 | C06 | 178.6° | 177.1° |
| C03 | C02 | C01 | H013 | 178.9° | 90.0° |
| C03 | C02 | C01 | H011 | 58.9° | 150.0° |
| C03 | C02 | C01 | H012 | 61.0° | 30.0° |
| C02 | C03 | C04 | H042 | 90.8° | 84.7° |
| C02 | C03 | C04 | H041 | 149.2° | 155.3° |
| C02 | C03 | C04 | H043 | 29.2° | 35.3° |
| C16 | C15 | N14 | H151 | 119.9° | 120.1° |
| C15 | C16 | C17 | H161 | 120.0° | 120.0° |
| C15 | C16 | C17 | H162 | 119.9° | 120.0° |
| C15 | C16 | C17 | O53 | 26.9° | 0.0° |
| C15 | C16 | C17 | N18 | 154.5° | 180.0° |
| C16 | C15 | N14 | C06 | 162.6° | 57.5° |
| C15 | C16 | H161 | H162 | 120.1° | 120.0° |
| N14 | C15 | C16 | C17 | 65.9° | 65.0° |
| C15 | N14 | C06 | C05 | 12.8° | 4.8° |
| C15 | N14 | C06 | C07 | 179.1° | 175.3° |
| N14 | C15 | C16 | H161 | 54.1° | 55.0° |
| N14 | C15 | C16 | H162 | 174.1° | 175.0° |
| C16 | C17 | O53 | N18 | 178.5° | 180.0° |
| C16 | C17 | N18 | C19 | 179.5° | 180.0° |
| C17 | C16 | C15 | H151 | 54.6° | 55.2° |
| C17 | C16 | H161 | H162 | 120.2° | 120.0° |
| C16 | C17 | N18 | H181 | 0.5° | 0.0° |
| C03 | C05 | C06 | N14 | 144.7° | 143.8° |
| C03 | C05 | C06 | C07 | 49.2° | 36.2° |
| C05 | C03 | C04 | H042 | 90.8° | 95.3° |
| C05 | C03 | C04 | H041 | 29.2° | 24.7° |
| C05 | C03 | C04 | H043 | 149.2° | 144.7° |
| C06 | C05 | C03 | C04 | 2.7° | 2.9° |
| C05 | C06 | N14 | C07 | 166.4° | 180.0° |
| C05 | C06 | C07 | C08 | 24.7° | 143.8° |
| C05 | C06 | C07 | C13 | 155.6° | 36.4° |
| C03 | C04 | H042 | H041 | 120.0° | 120.0° |
| C03 | C04 | H042 | H043 | 120.0° | 120.0° |
| C03 | C04 | H041 | H043 | 120.0° | 120.0° |
| O53 | C17 | N18 | C19 | 1.9° | 0.0° |
| O53 | C17 | C16 | H161 | 146.8° | 120.0° |
| O53 | C17 | C16 | H162 | 93.1° | 120.0° |
| O53 | C17 | N18 | H181 | 178.1° | 180.0° |
| C17 | N18 | C19 | H181 | 180.0° | 180.0° |
| C17 | N18 | C19 | C20 | 69.4° | 180.0° |
| N18 | C17 | C16 | H161 | 34.6° | 60.0° |
| N18 | C17 | C16 | H162 | 85.5° | 60.0° |
| C17 | N18 | C19 | H191 | 170.9° | 60.1° |
| C17 | N18 | C19 | H192 | 50.3° | 60.0° |
| N14 | C06 | C07 | C08 | 141.6° | 36.3° |
| N14 | C06 | C07 | C13 | 38.1° | 143.5° |
| C06 | N14 | C15 | H151 | 42.7° | 177.6° |
| C06 | C07 | C08 | C13 | 179.7° | 179.8° |
| C06 | C07 | C08 | C09 | 179.2° | 180.0° |
| C06 | C07 | C13 | C12 | 179.3° | 179.7° |
| C06 | C07 | C08 | H081 | 0.8° | 0.0° |
| C06 | C07 | C13 | H131 | 0.6° | 0.0° |
| N18 | C19 | C20 | H191 | 119.7° | 120.0° |
| N18 | C19 | C20 | H192 | 119.7° | 120.0° |
| N18 | C19 | C20 | C21 | 116.6° | 95.0° |
| N18 | C19 | C20 | N52 | 63.7° | 85.3° |
| N18 | C19 | H191 | H192 | 120.8° | 120.1° |
| C19 | C20 | C21 | N52 | 179.7° | 179.8° |
| C19 | C20 | C21 | N22 | 179.8° | 180.0° |
| C19 | C20 | N52 | N51 | 179.6° | 179.8° |
| C20 | C19 | H191 | H192 | 120.8° | 120.0° |
| C19 | C20 | C21 | H211 | 0.2° | 0.0° |
| C20 | C19 | N18 | H181 | 110.6° | 0.0° |
| C07 | C08 | C09 | H081 | 180.0° | 180.0° |
| C08 | C07 | C13 | C12 | 0.4° | 0.5° |
| C07 | C08 | C09 | C10 | 0.5° | 0.1° |
| C07 | C08 | C09 | H091 | 179.5° | 179.9° |
| C08 | C07 | C13 | H131 | 179.7° | 179.8° |
| C13 | C07 | C08 | C09 | 0.5° | 0.2° |
| C07 | C13 | C12 | H131 | 180.0° | 179.7° |
| C07 | C13 | C12 | C10 | 0.2° | 0.5° |
| C13 | C07 | C08 | H081 | 179.5° | 179.8° |
| C07 | C13 | C12 | H121 | 179.8° | 179.7° |
| C08 | C09 | C10 | H091 | 180.0° | 180.0° |
| C08 | C09 | C10 | C12 | 0.3° | 0.0° |
| C08 | C09 | C10 | CL11 | 179.8° | 180.0° |
| C20 | C21 | N22 | H211 | 180.0° | 180.0° |
| C21 | C20 | N52 | N51 | 0.7° | 0.4° |
| C20 | C21 | N22 | N51 | 0.1° | 0.1° |
| C20 | C21 | N22 | C23 | 179.6° | 180.0° |
| C21 | C20 | C19 | H191 | 123.7° | 145.0° |
| C21 | C20 | C19 | H192 | 3.2° | 25.0° |
| N52 | C20 | C21 | N22 | 0.5° | 0.2° |
| C20 | N52 | N51 | N22 | 0.6° | 0.5° |
| N52 | C20 | C19 | H191 | 56.0° | 34.7° |
| N52 | C20 | C19 | H192 | 176.5° | 154.7° |
| N52 | C20 | C21 | H211 | 179.5° | 179.8° |
| C13 | C12 | C10 | C09 | 0.2° | 0.3° |
| C13 | C12 | C10 | H121 | 180.0° | 179.8° |
| C13 | C12 | C10 | CL11 | 180.0° | 179.7° |
| C09 | C10 | C12 | CL11 | 179.9° | 180.0° |
| C10 | C09 | C08 | H081 | 179.5° | 180.0° |
| C09 | C10 | C12 | H121 | 179.8° | 180.0° |
| C21 | N22 | N51 | N52 | 0.3° | 0.3° |
| C21 | N22 | N51 | C23 | 179.7° | 180.0° |
| C21 | N22 | C23 | C24 | 103.4° | 125.0° |
| C21 | N22 | C23 | H231 | 136.6° | 5.0° |
| C21 | N22 | C23 | H232 | 16.5° | 115.0° |
| N52 | N51 | N22 | C23 | 180.0° | 179.7° |
| C26 | C25 | C24 | H252 | 120.5° | 120.0° |
| C26 | C25 | C24 | H251 | 120.6° | 119.9° |
| C26 | C25 | C24 | C23 | 121.7° | 180.0° |
| C26 | C25 | C24 | H242 | 1.0° | 60.0° |
| C26 | C25 | C24 | H241 | 117.6° | 60.0° |
| C26 | C25 | H252 | H251 | 118.4° | 120.0° |
| C25 | C26 | H261 | H262 | 171.5° | 120.0° |
| C25 | C26 | H261 | N1 | 17.0° | 120.0° |
| C25 | C26 | H262 | N1 | 17.0° | 119.9° |
| C25 | C26 | N1 | C2 | 90.0° | 180.0° |
| C25 | C26 | N1 | H2 | 90.0° | 0.0° |
| C25 | C24 | C23 | N22 | 107.5° | 180.0° |
| C25 | C24 | C23 | H242 | 120.7° | 120.0° |
| C25 | C24 | C23 | H241 | 120.7° | 120.0° |
| C25 | C24 | C23 | H231 | 132.5° | 60.0° |
| C25 | C24 | C23 | H232 | 12.5° | 60.0° |
| C25 | C24 | H242 | H241 | 117.9° | 120.0° |
| C24 | C25 | H252 | H251 | 118.3° | 120.0° |
| C24 | C25 | C26 | H261 | 106.7° | 60.0° |
| C24 | C25 | C26 | H262 | 63.5° | 60.0° |
| C24 | C25 | C26 | N1 | 158.4° | 180.0° |
| C12 | C10 | C09 | H091 | 179.7° | 180.0° |
| C10 | C12 | C13 | H131 | 179.8° | 179.7° |
| CL11 | C10 | C09 | H091 | 0.2° | 0.0° |
| CL11 | C10 | C12 | H121 | 0.1° | 0.0° |
| N51 | N22 | C23 | C24 | 76.3° | 55.0° |
| N51 | N22 | C21 | H211 | 179.9° | 179.9° |
| N51 | N22 | C23 | H231 | 43.7° | 175.1° |
| N51 | N22 | C23 | H232 | 163.8° | 65.0° |
| N22 | C23 | C24 | H231 | 120.0° | 120.0° |
| N22 | C23 | C24 | H232 | 120.0° | 120.0° |
| C23 | N22 | C21 | H211 | 0.4° | 0.0° |
| N22 | C23 | H231 | H232 | 120.0° | 120.0° |
| N22 | C23 | C24 | H242 | 131.8° | 60.0° |
| N22 | C23 | C24 | H241 | 13.2° | 60.0° |
| C24 | C23 | H231 | H232 | 120.0° | 120.0° |
| C23 | C24 | H242 | H241 | 117.9° | 120.0° |
| C23 | C24 | C25 | H252 | 117.7° | 60.0° |
| C23 | C24 | C25 | H251 | 1.1° | 60.0° |
| H013 | C01 | H011 | H012 | 120.0° | 120.0° |
| H042 | C04 | H041 | H043 | 120.0° | 120.0° |
| H081 | C08 | C09 | H091 | 0.5° | 0.0° |
| H121 | C12 | C13 | H131 | 0.2° | 0.0° |
| H151 | C15 | C16 | H161 | 174.5° | 175.2° |
| H151 | C15 | C16 | H162 | 65.4° | 64.9° |
| H191 | C19 | N18 | H181 | 9.2° | 119.9° |
| H192 | C19 | N18 | H181 | 129.7° | 120.0° |
| H231 | C23 | C24 | H242 | 11.8° | 60.0° |
| H231 | C23 | C24 | H241 | 106.8° | 180.0° |
| H232 | C23 | C24 | H242 | 108.2° | 180.0° |
| H232 | C23 | C24 | H241 | 133.2° | 60.0° |
| H242 | C24 | C25 | H252 | 121.6° | 180.0° |
| H242 | C24 | C25 | H251 | 119.5° | 60.0° |
| H241 | C24 | C25 | H252 | 3.0° | 60.0° |
| H241 | C24 | C25 | H251 | 121.9° | 180.0° |
| H252 | C25 | C26 | H261 | 13.8° | 180.0° |
| H252 | C25 | C26 | H262 | 176.0° | 60.0° |
| H252 | C25 | C26 | N1 | 81.1° | 60.0° |
| H251 | C25 | C26 | H261 | 132.7° | 60.0° |
| H251 | C25 | C26 | H262 | 57.1° | 180.0° |
| H251 | C25 | C26 | N1 | 37.8° | 60.0° |
| H261 | C26 | H262 | N1 | 171.5° | 120.1° |
| H261 | C26 | N1 | C2 | 90.0° | 60.1° |
| H261 | C26 | N1 | H2 | 90.0° | 119.9° |
| H262 | C26 | N1 | C2 | 90.0° | 60.0° |
| H262 | C26 | N1 | H2 | 90.0° | 120.0° |
| H581 | C58 | H582 | H583 | 120.0° | 120.0° |
| C26 | N1 | C2 | H2 | 90.0° | 180.0° |
| C26 | N1 | C2 | C3 | 90.0° | 180.0° |
| C26 | N1 | C2 | O1 | 90.0° | 0.0° |
| N1 | C2 | C3 | O1 | 90.0° | 180.0° |
| N1 | C2 | C3 | N2 | 90.0° | 180.0° |
| N1 | C2 | C3 | H3 | 90.0° | 60.0° |
| N1 | C2 | C3 | H4 | 90.0° | 60.0° |
| C2 | C3 | N2 | H3 | 90.0° | 120.0° |
| C2 | C3 | N2 | H4 | 90.0° | 120.0° |
| C2 | C3 | N2 | C5 | 90.0° | 180.0° |
| C3 | C2 | N1 | H2 | 90.0° | 0.0° |
| C2 | C3 | H3 | H4 | 90.0° | 120.0° |
| C2 | C3 | N2 | H5 | 90.0° | 0.0° |
| C3 | N2 | C5 | H5 | 90.0° | 180.0° |
| N2 | C3 | C2 | O1 | 90.0° | 0.0° |
| C3 | N2 | C5 | C1 | 90.0° | 0.0° |
| C3 | N2 | C5 | C8 | 90.0° | 179.7° |
| N2 | C3 | H3 | H4 | 90.0° | 119.9° |
| N2 | C5 | C1 | C8 | 90.0° | 179.7° |
| N2 | C5 | C1 | C4 | 90.0° | 180.0° |
| N2 | C5 | C8 | C7 | 90.0° | 179.7° |
| N2 | C5 | C8 | C9 | 90.0° | 0.4° |
| C5 | N2 | C3 | H3 | 90.0° | 59.9° |
| C5 | N2 | C3 | H4 | 90.0° | 60.0° |
| N2 | C5 | C1 | H6 | 90.0° | 0.0° |
| O1 | C2 | N1 | H2 | 90.0° | 180.0° |
| O1 | C2 | C3 | H3 | 90.0° | 120.0° |
| O1 | C2 | C3 | H4 | 90.0° | 120.0° |
| C5 | C1 | C4 | H6 | 90.0° | 179.9° |
| C5 | C1 | C4 | C6 | 90.0° | 0.1° |
| C1 | C5 | C8 | C7 | 90.0° | 0.5° |
| C1 | C5 | C8 | C9 | 90.0° | 179.9° |
| C1 | C5 | N2 | H5 | 90.0° | 180.0° |
| C5 | C1 | C4 | H7 | 90.0° | 180.0° |
| C1 | C4 | C6 | H7 | 90.0° | 179.9° |
| C1 | C4 | C6 | C7 | 90.0° | 0.0° |
| C4 | C1 | C5 | C8 | 90.0° | 0.2° |
| C1 | C4 | C6 | H8 | 90.0° | 180.0° |
| C4 | C6 | C7 | H8 | 90.0° | 180.0° |
| C4 | C6 | C7 | C8 | 90.0° | 0.3° |
| C4 | C6 | C7 | C11 | 90.0° | 180.0° |
| C6 | C4 | C1 | H6 | 90.0° | 180.0° |
| C6 | C7 | C8 | C11 | 90.0° | 179.8° |
| C6 | C7 | C8 | C5 | 90.0° | 0.5° |
| C6 | C7 | C8 | C9 | 90.0° | 179.9° |
| C6 | C7 | C11 | N3 | 90.0° | 179.9° |
| C6 | C7 | C11 | O2 | 90.0° | 0.0° |
| C7 | C6 | C4 | H7 | 90.0° | 180.0° |
| C7 | C8 | C5 | C9 | 90.0° | 179.4° |
| C7 | C8 | C9 | N3 | 90.0° | 0.0° |
| C8 | C7 | C11 | N3 | 90.0° | 0.3° |
| C7 | C8 | C9 | O3 | 90.0° | 180.0° |
| C8 | C7 | C11 | O2 | 90.0° | 179.8° |
| C8 | C7 | C6 | H8 | 90.0° | 179.8° |
| C5 | C8 | C7 | C11 | 90.0° | 179.7° |
| C5 | C8 | C9 | N3 | 90.0° | 179.4° |
| C5 | C8 | C9 | O3 | 90.0° | 0.6° |
| C8 | C5 | N2 | H5 | 90.0° | 0.3° |
| C8 | C5 | C1 | H6 | 90.0° | 179.7° |
| C9 | C8 | C7 | C11 | 90.0° | 0.2° |
| C8 | C9 | N3 | O3 | 90.0° | 179.9° |
| C8 | C9 | N3 | C11 | 90.0° | 0.2° |
| C8 | C9 | N3 | C14 | 90.0° | 180.0° |
| C7 | C11 | N3 | C9 | 90.0° | 0.3° |
| C7 | C11 | N3 | O2 | 90.0° | 179.9° |
| C7 | C11 | N3 | C14 | 90.0° | 179.9° |
| C11 | C7 | C6 | H8 | 90.0° | 0.0° |
| C9 | N3 | C11 | C14 | 90.0° | 179.8° |
| C9 | N3 | C11 | O2 | 90.0° | 179.7° |
| C9 | N3 | C14 | C18 | 90.0° | 5.6° |
| C9 | N3 | C14 | C29 | 90.0° | 114.1° |
| C9 | N3 | C14 | H9 | 90.0° | 125.8° |
| C11 | N3 | C9 | O3 | 90.0° | 179.8° |
| C11 | N3 | C14 | C18 | 90.0° | 174.2° |
| C11 | N3 | C14 | C29 | 90.0° | 66.1° |
| C11 | N3 | C14 | H9 | 90.0° | 54.0° |
| O3 | C9 | N3 | C14 | 90.0° | 0.0° |
| O2 | C11 | N3 | C14 | 90.0° | 0.1° |
| N3 | C14 | C18 | C29 | 90.0° | 119.9° |
| N3 | C14 | C18 | H9 | 90.0° | 120.2° |
| N3 | C14 | C18 | N4 | 90.0° | 90.7° |
| N3 | C14 | C29 | C28 | 90.0° | 64.3° |
| N3 | C14 | C29 | H9 | 90.0° | 120.2° |
| N3 | C14 | C18 | O5 | 90.0° | 89.2° |
| N3 | C14 | C29 | H13 | 90.0° | 55.4° |
| N3 | C14 | C29 | H14 | 90.0° | 176.1° |
| C14 | C18 | N4 | O5 | 90.0° | 179.9° |
| C14 | C18 | N4 | C27 | 90.0° | 0.6° |
| C18 | C14 | C29 | C28 | 90.0° | 55.6° |
| C18 | C14 | C29 | H9 | 90.0° | 119.9° |
| C14 | C18 | N4 | H10 | 90.0° | 179.5° |
| C18 | C14 | C29 | H13 | 90.0° | 175.3° |
| C18 | C14 | C29 | H14 | 90.0° | 64.1° |
| C18 | N4 | C27 | H10 | 90.0° | 179.9° |
| C18 | N4 | C27 | C28 | 90.0° | 0.6° |
| N4 | C18 | C14 | C29 | 90.0° | 29.2° |
| C18 | N4 | C27 | O4 | 90.0° | 179.4° |
| N4 | C18 | C14 | H9 | 90.0° | 149.1° |
| N4 | C27 | C28 | O4 | 90.0° | 180.0° |
| N4 | C27 | C28 | C29 | 90.0° | 29.1° |
| C27 | N4 | C18 | O5 | 90.0° | 179.4° |
| N4 | C27 | C28 | H11 | 90.0° | 149.0° |
| N4 | C27 | C28 | H12 | 90.0° | 90.8° |
| C27 | C28 | C29 | H11 | 90.0° | 119.9° |
| C27 | C28 | C29 | H12 | 90.0° | 119.9° |
| C27 | C28 | C29 | C14 | 90.0° | 55.6° |
| C28 | C27 | N4 | H10 | 90.0° | 179.5° |
| C27 | C28 | H11 | H12 | 90.0° | 120.1° |
| C27 | C28 | C29 | H13 | 90.0° | 175.3° |
| C27 | C28 | C29 | H14 | 90.0° | 64.1° |
| C28 | C29 | C14 | H13 | 90.0° | 119.7° |
| C28 | C29 | C14 | H14 | 90.0° | 119.7° |
| C29 | C28 | C27 | O4 | 90.0° | 150.9° |
| C28 | C29 | C14 | H9 | 90.0° | 175.6° |
| C29 | C28 | H11 | H12 | 90.0° | 120.2° |
| C28 | C29 | H13 | H14 | 90.0° | 120.4° |
| C29 | C14 | C18 | O5 | 90.0° | 150.9° |
| C14 | C29 | C28 | H11 | 90.0° | 175.5° |
| C14 | C29 | C28 | H12 | 90.0° | 64.3° |
| C14 | C29 | H13 | H14 | 90.0° | 120.5° |
| O5 | C18 | C14 | H9 | 90.0° | 31.0° |
| O5 | C18 | N4 | H10 | 90.0° | 0.5° |
| O4 | C27 | N4 | H10 | 90.0° | 0.5° |
| O4 | C27 | C28 | H11 | 90.0° | 31.0° |
| O4 | C27 | C28 | H12 | 90.0° | 89.2° |
| H3 | C3 | N2 | H5 | 90.0° | 120.0° |
| H4 | C3 | N2 | H5 | 90.0° | 120.0° |
| H6 | C1 | C4 | H7 | 90.0° | 0.1° |
| H7 | C4 | C6 | H8 | 90.0° | 0.0° |
| H9 | C14 | C29 | H13 | 90.0° | 64.7° |
| H9 | C14 | C29 | H14 | 90.0° | 55.9° |
| H11 | C28 | C29 | H13 | 90.0° | 64.8° |
| H11 | C28 | C29 | H14 | 90.0° | 55.8° |
| H12 | C28 | C29 | H13 | 90.0° | 55.4° |
| H12 | C28 | C29 | H14 | 90.0° | 176.0° |
