Obsolete: MC1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C2 | sing | 1.84Å | 1.83Å | |
| S1 | C5 | sing | 1.84Å | 1.81Å | |
| C2 | C3 | sing | 1.54Å | 1.59Å | |
| C2 | C6 | sing | 1.53Å | 1.54Å | |
| C2 | C10 | sing | 1.53Å | 1.52Å | |
| C3 | N4 | sing | 1.47Å | 1.47Å | |
| C3 | C11 | sing | 1.51Å | 1.53Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| N4 | C5 | sing | 1.49Å | 1.49Å | |
| N4 | H13 | sing | 1.01Å | 1.00Å | |
| C5 | C9 | sing | 1.53Å | 1.60Å | |
| C5 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H16 | sing | 1.09Å | 1.10Å | |
| C6 | H17 | sing | 1.09Å | 1.10Å | |
| C6 | H18 | sing | 1.09Å | 1.10Å | |
| C7 | O8 | doub | 1.21Å | 1.26Å | |
| C7 | C9 | sing | 1.51Å | 1.56Å | |
| C7 | OG | sing | 1.34Å | 1.36Å | |
| C9 | N14 | sing | 1.47Å | 1.50Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H19 | sing | 1.09Å | 1.10Å | |
| C10 | H20 | sing | 1.09Å | 1.10Å | |
| C10 | H21 | sing | 1.09Å | 1.10Å | |
| C11 | O12 | doub | 1.22Å | 1.21Å | |
| C11 | O13 | sing | 1.22Å | 1.34Å | |
| N14 | C15 | sing | 1.35Å | 1.45Å | |
| N14 | H10 | sing | 0.97Å | 1.00Å | |
| C15 | O16 | doub | 1.22Å | 1.25Å | |
| C15 | C17 | sing | 1.47Å | 1.52Å | |
| C17 | C18 | doub | 1.40Å | 1.44Å | Aromatic |
| C17 | C22 | sing | 1.40Å | 1.44Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.44Å | Aromatic |
| C18 | O25 | sing | 1.36Å | 1.40Å | |
| C19 | C20 | doub | 1.38Å | 1.41Å | Aromatic |
| C19 | H6 | sing | 1.08Å | 1.08Å | |
| C20 | C21 | sing | 1.38Å | 1.41Å | Aromatic |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| C21 | C22 | doub | 1.39Å | 1.43Å | Aromatic |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | O23 | sing | 1.36Å | 1.41Å | |
| O23 | C24 | sing | 1.43Å | 1.42Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C24 | H243 | sing | 1.09Å | 1.10Å | |
| O25 | C26 | sing | 1.43Å | 1.42Å | |
| C26 | H7 | sing | 1.09Å | 1.10Å | |
| C26 | H8 | sing | 1.09Å | 1.10Å | |
| C26 | H9 | sing | 1.09Å | 1.10Å | |
| N | CA | sing | 1.47Å | 1.46Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| CA | CB | sing | 1.53Å | 1.53Å | |
| CA | C | sing | 1.51Å | 1.52Å | |
| CA | H24 | sing | 1.09Å | 1.10Å | |
| CB | OG | sing | 1.45Å | 1.42Å | |
| CB | HB2 | sing | 1.09Å | 1.10Å | |
| CB | HB3 | sing | 1.09Å | 1.10Å | |
| C | O | doub | 1.22Å | 1.23Å | |
| C | OXT | sing | 1.22Å | 91.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | S1 | C5 | 94.1° | 94.8° |
| S1 | C2 | C3 | 104.1° | 103.5° |
| S1 | C2 | C6 | 107.2° | 110.6° |
| S1 | C2 | C10 | 106.4° | 110.6° |
| S1 | C5 | N4 | 103.6° | 100.9° |
| S1 | C5 | C9 | 111.0° | 111.1° |
| S1 | C5 | H12 | 110.4° | 111.2° |
| C3 | C2 | C6 | 114.4° | 110.6° |
| C3 | C2 | C10 | 112.2° | 110.6° |
| C2 | C3 | N4 | 105.7° | 112.8° |
| C2 | C3 | C11 | 114.8° | 108.8° |
| C2 | C3 | H14 | 107.6° | 108.8° |
| C6 | C2 | C10 | 111.8° | 110.6° |
| C2 | C6 | H16 | 109.5° | 109.5° |
| C2 | C6 | H17 | 109.5° | 109.5° |
| C2 | C6 | H18 | 109.4° | 109.5° |
| C2 | C10 | H19 | 109.5° | 109.5° |
| C2 | C10 | H20 | 109.5° | 109.5° |
| C2 | C10 | H21 | 109.5° | 109.5° |
| N4 | C3 | C11 | 111.1° | 108.8° |
| N4 | C3 | H14 | 109.1° | 108.8° |
| C3 | N4 | C5 | 119.5° | 111.0° |
| C3 | N4 | H13 | 106.9° | 111.0° |
| C11 | C3 | H14 | 108.3° | 108.7° |
| C3 | C11 | O12 | 126.3° | 120.0° |
| C3 | C11 | O13 | 111.2° | 120.0° |
| C5 | N4 | H13 | 106.9° | 111.0° |
| N4 | C5 | C9 | 103.1° | 111.1° |
| N4 | C5 | H12 | 114.9° | 111.1° |
| C9 | C5 | H12 | 113.2° | 111.0° |
| C5 | C9 | C7 | 112.4° | 109.5° |
| C5 | C9 | N14 | 114.3° | 109.5° |
| C5 | C9 | H11 | 108.2° | 109.5° |
| H16 | C6 | H17 | 109.5° | 109.4° |
| H16 | C6 | H18 | 109.5° | 109.4° |
| H17 | C6 | H18 | 109.5° | 109.4° |
| O8 | C7 | C9 | 120.7° | 120.0° |
| O8 | C7 | OG | 127.4° | 120.1° |
| C9 | C7 | OG | 111.9° | 120.0° |
| C7 | C9 | N14 | 103.8° | 109.5° |
| C7 | C9 | H11 | 108.6° | 109.5° |
| C7 | OG | CB | 110.4° | 116.9° |
| N14 | C9 | H11 | 109.4° | 109.4° |
| C9 | N14 | C15 | 122.0° | 120.0° |
| C9 | N14 | H10 | 119.0° | 120.0° |
| H19 | C10 | H20 | 109.4° | 109.5° |
| H19 | C10 | H21 | 109.5° | 109.5° |
| H20 | C10 | H21 | 109.5° | 109.5° |
| O12 | C11 | O13 | 122.5° | 120.0° |
| C15 | N14 | H10 | 119.0° | 120.0° |
| N14 | C15 | O16 | 124.8° | 120.0° |
| N14 | C15 | C17 | 113.1° | 120.0° |
| O16 | C15 | C17 | 122.2° | 120.0° |
| C15 | C17 | C18 | 120.8° | 120.2° |
| C15 | C17 | C22 | 115.3° | 120.3° |
| C18 | C17 | C22 | 124.0° | 119.5° |
| C17 | C18 | C19 | 115.7° | 119.8° |
| C17 | C18 | O25 | 119.9° | 120.1° |
| C17 | C22 | C21 | 116.5° | 119.8° |
| C17 | C22 | O23 | 120.9° | 120.1° |
| C19 | C18 | O25 | 124.3° | 120.1° |
| C18 | C19 | C20 | 122.2° | 120.2° |
| C18 | C19 | H6 | 118.9° | 119.9° |
| C18 | O25 | C26 | 120.4° | 117.0° |
| C20 | C19 | H6 | 118.9° | 119.9° |
| C19 | C20 | C21 | 119.9° | 120.5° |
| C19 | C20 | H5 | 120.0° | 119.8° |
| C21 | C20 | H5 | 120.0° | 119.7° |
| C20 | C21 | C22 | 121.6° | 120.2° |
| C20 | C21 | H4 | 119.2° | 119.9° |
| C22 | C21 | H4 | 119.2° | 119.9° |
| C21 | C22 | O23 | 122.6° | 120.1° |
| C22 | O23 | C24 | 117.9° | 117.0° |
| O23 | C24 | H241 | 109.5° | 109.5° |
| O23 | C24 | H242 | 109.5° | 109.4° |
| O23 | C24 | H243 | 109.5° | 109.4° |
| H241 | C24 | H242 | 109.4° | 109.5° |
| H241 | C24 | H243 | 109.5° | 109.5° |
| H242 | C24 | H243 | 109.5° | 109.5° |
| O25 | C26 | H7 | 109.5° | 109.4° |
| O25 | C26 | H8 | 109.5° | 109.5° |
| O25 | C26 | H9 | 109.5° | 109.5° |
| H7 | C26 | H8 | 109.4° | 109.4° |
| H7 | C26 | H9 | 109.5° | 109.5° |
| H8 | C26 | H9 | 109.4° | 109.5° |
| CA | N | H | 109.5° | 111.0° |
| CA | N | H2 | 109.5° | 111.0° |
| N | CA | CB | 110.2° | 109.4° |
| N | CA | C | 113.6° | 109.5° |
| N | CA | H24 | 108.7° | 109.4° |
| H | N | H2 | 109.4° | 111.0° |
| CB | CA | C | 108.7° | 109.5° |
| CB | CA | H24 | 107.8° | 109.5° |
| CA | CB | OG | 112.1° | 109.4° |
| CA | CB | HB2 | 108.8° | 109.5° |
| CA | CB | HB3 | 108.8° | 109.5° |
| C | CA | H24 | 107.8° | 109.5° |
| CA | C | O | 120.0° | 120.0° |
| CA | C | OXT | 120.1° | 120.0° |
| OG | CB | HB2 | 108.8° | 109.5° |
| OG | CB | HB3 | 108.8° | 109.5° |
| HB2 | CB | HB3 | 109.5° | 109.5° |
| O | C | OXT | 115.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C2 | C3 | C6 | 116.6° | 118.5° |
| S1 | C2 | C3 | C10 | 114.7° | 118.5° |
| S1 | C2 | C6 | C10 | 116.3° | 122.9° |
| S1 | C2 | C3 | N4 | 31.2° | 3.9° |
| S1 | C2 | C3 | C11 | 154.0° | 117.0° |
| S1 | C2 | C3 | H14 | 85.3° | 124.7° |
| C2 | S1 | C5 | N4 | 26.2° | 34.6° |
| C2 | S1 | C5 | C9 | 136.2° | 152.5° |
| C2 | S1 | C5 | H12 | 97.4° | 83.3° |
| S1 | C2 | C6 | H16 | 180.0° | 61.4° |
| S1 | C2 | C6 | H17 | 60.0° | 178.6° |
| S1 | C2 | C6 | H18 | 60.0° | 58.6° |
| S1 | C2 | C10 | H19 | 180.0° | 58.6° |
| S1 | C2 | C10 | H20 | 60.0° | 178.6° |
| S1 | C2 | C10 | H21 | 60.0° | 61.4° |
| C5 | S1 | C2 | C3 | 34.2° | 18.3° |
| C5 | S1 | C2 | C6 | 87.4° | 100.2° |
| C5 | S1 | C2 | C10 | 152.8° | 136.9° |
| S1 | C5 | N4 | C3 | 10.9° | 42.5° |
| S1 | C5 | N4 | C9 | 115.8° | 117.9° |
| S1 | C5 | N4 | H12 | 120.6° | 117.9° |
| S1 | C5 | N4 | H13 | 132.4° | 166.5° |
| S1 | C5 | C9 | H12 | 124.8° | 124.2° |
| S1 | C5 | C9 | C7 | 152.2° | 58.6° |
| S1 | C5 | C9 | N14 | 34.2° | 61.5° |
| S1 | C5 | C9 | H11 | 87.9° | 178.6° |
| C3 | C2 | C6 | C10 | 128.9° | 123.0° |
| C2 | C3 | N4 | C11 | 125.1° | 120.9° |
| C2 | C3 | N4 | H14 | 115.5° | 120.8° |
| C2 | C3 | C11 | H14 | 120.3° | 118.4° |
| C2 | C3 | N4 | C5 | 13.7° | 31.9° |
| C2 | C3 | N4 | H13 | 107.7° | 155.9° |
| C3 | C2 | C6 | H16 | 65.1° | 175.5° |
| C3 | C2 | C6 | H17 | 54.9° | 64.4° |
| C3 | C2 | C6 | H18 | 174.9° | 55.6° |
| C3 | C2 | C10 | H19 | 66.8° | 55.6° |
| C3 | C2 | C10 | H20 | 173.3° | 64.4° |
| C3 | C2 | C10 | H21 | 53.3° | 175.5° |
| C2 | C3 | C11 | O12 | 60.3° | 90.0° |
| C2 | C3 | C11 | O13 | 119.4° | 90.0° |
| C6 | C2 | C3 | N4 | 85.4° | 122.4° |
| C6 | C2 | C3 | C11 | 37.4° | 1.5° |
| C6 | C2 | C3 | H14 | 158.1° | 116.8° |
| C2 | C6 | H16 | H17 | 120.0° | 120.1° |
| C2 | C6 | H16 | H18 | 120.0° | 120.0° |
| C2 | C6 | H17 | H18 | 120.0° | 120.0° |
| C6 | C2 | C10 | H19 | 63.3° | 178.5° |
| C6 | C2 | C10 | H20 | 56.7° | 58.5° |
| C6 | C2 | C10 | H21 | 176.7° | 61.5° |
| C10 | C2 | C3 | N4 | 145.8° | 114.6° |
| C10 | C2 | C3 | C11 | 91.3° | 124.4° |
| C10 | C2 | C3 | H14 | 29.4° | 6.2° |
| C10 | C2 | C6 | H16 | 63.7° | 61.5° |
| C10 | C2 | C6 | H17 | 176.3° | 58.5° |
| C10 | C2 | C6 | H18 | 56.3° | 178.5° |
| C2 | C10 | H19 | H20 | 120.0° | 120.0° |
| C2 | C10 | H19 | H21 | 120.0° | 120.0° |
| C2 | C10 | H20 | H21 | 120.0° | 120.0° |
| N4 | C3 | C11 | H14 | 119.8° | 118.3° |
| C3 | N4 | C5 | H13 | 121.4° | 123.9° |
| C3 | N4 | C5 | C9 | 126.7° | 160.4° |
| C3 | N4 | C5 | H12 | 109.7° | 75.4° |
| N4 | C3 | C11 | O12 | 179.8° | 146.7° |
| N4 | C3 | C11 | O13 | 0.5° | 33.3° |
| C11 | C3 | N4 | C5 | 138.8° | 89.0° |
| C11 | C3 | N4 | H13 | 17.4° | 34.9° |
| C3 | C11 | O12 | O13 | 179.7° | 180.0° |
| H14 | C3 | N4 | C5 | 101.8° | 152.7° |
| H14 | C3 | N4 | H13 | 136.8° | 83.3° |
| H14 | C3 | C11 | O12 | 59.9° | 28.4° |
| H14 | C3 | C11 | O13 | 120.3° | 151.7° |
| N4 | C5 | C9 | H12 | 124.8° | 124.2° |
| N4 | C5 | C9 | C7 | 41.8° | 53.0° |
| N4 | C5 | C9 | N14 | 76.2° | 173.0° |
| N4 | C5 | C9 | H11 | 161.7° | 67.1° |
| H13 | N4 | C5 | C9 | 111.9° | 75.6° |
| H13 | N4 | C5 | H12 | 11.8° | 48.5° |
| C5 | C9 | C7 | O8 | 123.4° | 120.0° |
| C5 | C9 | C7 | N14 | 124.0° | 120.0° |
| C5 | C9 | C7 | H11 | 119.6° | 120.0° |
| C5 | C9 | C7 | OG | 57.0° | 60.0° |
| C5 | C9 | N14 | H11 | 121.4° | 119.9° |
| C5 | C9 | N14 | C15 | 85.8° | 85.0° |
| C5 | C9 | N14 | H10 | 94.2° | 95.0° |
| H12 | C5 | C9 | C7 | 83.0° | 177.2° |
| H12 | C5 | C9 | N14 | 159.0° | 62.8° |
| H12 | C5 | C9 | H11 | 36.9° | 57.2° |
| H16 | C6 | H17 | H18 | 120.0° | 119.9° |
| O8 | C7 | C9 | OG | 179.6° | 180.0° |
| O8 | C7 | C9 | N14 | 0.7° | 0.0° |
| O8 | C7 | C9 | H11 | 117.0° | 120.0° |
| O8 | C7 | OG | CB | 20.6° | 0.0° |
| C7 | C9 | N14 | H11 | 115.8° | 120.0° |
| C7 | C9 | N14 | C15 | 151.4° | 155.0° |
| C7 | C9 | N14 | H10 | 28.6° | 25.0° |
| C9 | C7 | OG | CB | 159.8° | 180.0° |
| OG | C7 | C9 | N14 | 178.9° | 180.0° |
| OG | C7 | C9 | H11 | 62.6° | 60.0° |
| C7 | OG | CB | CA | 90.2° | 180.0° |
| C7 | OG | CB | HB2 | 30.2° | 60.0° |
| C7 | OG | CB | HB3 | 149.4° | 60.1° |
| C9 | N14 | C15 | H10 | 180.0° | 180.0° |
| C9 | N14 | C15 | O16 | 0.6° | 0.0° |
| C9 | N14 | C15 | C17 | 177.9° | 180.0° |
| H11 | C9 | N14 | C15 | 35.6° | 35.0° |
| H11 | C9 | N14 | H10 | 144.4° | 145.1° |
| H19 | C10 | H20 | H21 | 120.0° | 120.0° |
| N14 | C15 | O16 | C17 | 178.4° | 180.0° |
| N14 | C15 | C17 | C18 | 90.7° | 90.0° |
| N14 | C15 | C17 | C22 | 89.1° | 89.8° |
| H10 | N14 | C15 | O16 | 179.4° | 180.0° |
| H10 | N14 | C15 | C17 | 2.1° | 0.0° |
| O16 | C15 | C17 | C18 | 90.8° | 90.0° |
| O16 | C15 | C17 | C22 | 89.4° | 90.3° |
| C15 | C17 | C18 | C22 | 179.8° | 179.7° |
| C15 | C17 | C18 | C19 | 179.5° | 180.0° |
| C15 | C17 | C18 | O25 | 0.3° | 0.0° |
| C15 | C17 | C22 | C21 | 179.6° | 179.8° |
| C15 | C17 | C22 | O23 | 0.2° | 0.0° |
| C17 | C18 | C19 | O25 | 179.8° | 180.0° |
| C17 | C18 | C19 | C20 | 0.1° | 0.1° |
| C17 | C18 | C19 | H6 | 179.9° | 180.0° |
| C18 | C17 | C22 | C21 | 0.2° | 0.5° |
| C18 | C17 | C22 | O23 | 180.0° | 179.7° |
| C17 | C18 | O25 | C26 | 180.0° | 179.9° |
| C22 | C17 | C18 | C19 | 0.2° | 0.3° |
| C22 | C17 | C18 | O25 | 179.9° | 179.7° |
| C17 | C22 | C21 | C20 | 0.1° | 0.5° |
| C17 | C22 | C21 | O23 | 179.8° | 179.8° |
| C17 | C22 | C21 | H4 | 179.9° | 179.7° |
| C17 | C22 | O23 | C24 | 179.8° | 180.0° |
| C18 | C19 | C20 | H6 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.0° | 0.1° |
| C18 | C19 | C20 | H5 | 180.0° | 180.0° |
| C19 | C18 | O25 | C26 | 0.2° | 0.0° |
| O25 | C18 | C19 | C20 | 179.9° | 180.0° |
| O25 | C18 | C19 | H6 | 0.1° | 0.0° |
| C18 | O25 | C26 | H7 | 180.0° | 60.0° |
| C18 | O25 | C26 | H8 | 60.0° | 59.9° |
| C18 | O25 | C26 | H9 | 60.0° | 180.0° |
| C19 | C20 | C21 | H5 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 0.0° | 0.3° |
| C19 | C20 | C21 | H4 | 180.0° | 179.9° |
| H6 | C19 | C20 | C21 | 180.0° | 180.0° |
| H6 | C19 | C20 | H5 | 0.0° | 0.1° |
| C20 | C21 | C22 | H4 | 180.0° | 179.8° |
| C20 | C21 | C22 | O23 | 179.9° | 179.7° |
| H5 | C20 | C21 | C22 | 180.0° | 179.8° |
| H5 | C20 | C21 | H4 | 0.0° | 0.0° |
| C21 | C22 | O23 | C24 | 0.4° | 0.2° |
| H4 | C21 | C22 | O23 | 0.1° | 0.1° |
| C22 | O23 | C24 | H241 | 180.0° | 60.0° |
| C22 | O23 | C24 | H242 | 60.0° | 60.0° |
| C22 | O23 | C24 | H243 | 60.0° | 180.0° |
| O23 | C24 | H241 | H242 | 120.0° | 120.0° |
| O23 | C24 | H241 | H243 | 120.0° | 120.0° |
| O23 | C24 | H242 | H243 | 120.0° | 119.9° |
| H241 | C24 | H242 | H243 | 120.0° | 120.1° |
| O25 | C26 | H7 | H8 | 120.0° | 120.0° |
| O25 | C26 | H7 | H9 | 120.0° | 120.0° |
| O25 | C26 | H8 | H9 | 120.0° | 120.1° |
| H7 | C26 | H8 | H9 | 120.0° | 120.0° |
| CA | N | H | H2 | 120.0° | 124.0° |
| N | CA | CB | C | 125.0° | 120.0° |
| N | CA | CB | H24 | 118.4° | 119.9° |
| N | CA | C | H24 | 120.5° | 120.0° |
| N | CA | CB | OG | 99.4° | 65.0° |
| N | CA | CB | HB2 | 21.0° | 55.0° |
| N | CA | CB | HB3 | 140.2° | 175.0° |
| N | CA | C | O | 160.1° | 0.1° |
| N | CA | C | OXT | 5.7° | 180.0° |
| H | N | CA | CB | 180.0° | 176.1° |
| H | N | CA | C | 57.8° | 64.0° |
| H | N | CA | H24 | 62.2° | 56.1° |
| H2 | N | CA | CB | 60.0° | 60.0° |
| H2 | N | CA | C | 62.2° | 60.0° |
| H2 | N | CA | H24 | 177.8° | 180.0° |
| CB | CA | C | H24 | 116.5° | 120.0° |
| CA | CB | OG | HB2 | 120.4° | 120.0° |
| CA | CB | OG | HB3 | 120.4° | 120.0° |
| CA | CB | HB2 | HB3 | 118.8° | 120.0° |
| CB | CA | C | O | 76.9° | 120.0° |
| CB | CA | C | OXT | 128.7° | 60.0° |
| C | CA | CB | OG | 135.6° | 175.0° |
| C | CA | CB | HB2 | 104.0° | 65.0° |
| C | CA | CB | HB3 | 15.2° | 55.0° |
| CA | C | O | OXT | 155.6° | 179.9° |
| H24 | CA | CB | OG | 19.0° | 54.9° |
| H24 | CA | CB | HB2 | 139.4° | 174.9° |
| H24 | CA | CB | HB3 | 101.4° | 65.0° |
| H24 | CA | C | O | 39.6° | 119.9° |
| H24 | CA | C | OXT | 114.8° | 60.0° |
| OG | CB | HB2 | HB3 | 118.8° | 120.0° |
