VMM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C08 | C09 | sing | 1.53Å | 1.54Å | |
| C08 | N07 | sing | 1.47Å | 1.47Å | |
| C09 | N10 | sing | 1.47Å | 1.50Å | |
| C09 | C16 | sing | 1.51Å | 1.51Å | |
| N10 | O11 | sing | 1.46Å | 1.46Å | |
| O11 | S12 | sing | 1.52Å | 1.70Å | |
| O15 | S12 | doub | 1.42Å | 1.55Å | |
| O05 | N04 | sing | 1.42Å | 1.46Å | |
| N07 | C22 | sing | 1.35Å | 1.35Å | |
| N07 | C06 | sing | 1.47Å | 1.48Å | |
| C16 | C17 | sing | 1.39Å | 1.42Å | Aromatic |
| C16 | C21 | doub | 1.36Å | 1.37Å | Aromatic |
| N04 | C03 | doub | 1.29Å | 1.27Å | |
| C22 | O23 | doub | 1.21Å | 1.23Å | |
| C17 | N18 | doub | 1.31Å | 1.32Å | Aromatic |
| C03 | N02 | sing | 1.38Å | 1.36Å | |
| C03 | C06 | sing | 1.51Å | 1.52Å | |
| S12 | O13 | doub | 1.42Å | 1.56Å | |
| S12 | O14 | sing | 1.52Å | 1.56Å | |
| N02 | C01 | sing | 1.47Å | 1.46Å | |
| C06 | C21 | sing | 1.51Å | 1.48Å | |
| C21 | N19 | sing | 1.34Å | 1.35Å | Aromatic |
| N18 | N19 | sing | 1.40Å | 1.39Å | Aromatic |
| N19 | C20 | sing | 1.47Å | 1.46Å | |
| C17 | H1 | sing | 1.08Å | 1.08Å | |
| C20 | H2 | sing | 1.09Å | 1.10Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C06 | H9 | sing | 1.09Å | 1.10Å | |
| C08 | H10 | sing | 1.09Å | 1.10Å | |
| C08 | H11 | sing | 1.09Å | 1.10Å | |
| C09 | H12 | sing | 1.09Å | 1.10Å | |
| N02 | H13 | sing | 0.97Å | 1.00Å | |
| N10 | H14 | sing | 1.01Å | 1.00Å | |
| O05 | H15 | sing | 0.97Å | 0.95Å | |
| C22 | OX | sing | 1.35Å | 1.35Å | |
| O14 | H5 | sing | 0.97Å | 0.95Å | |
| OX | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C09 | C08 | N07 | 103.0° | 109.2° |
| C08 | C09 | N10 | 105.8° | 109.6° |
| C08 | C09 | C16 | 107.2° | 108.8° |
| C09 | C08 | H10 | 111.0° | 109.5° |
| C09 | C08 | H11 | 111.1° | 109.6° |
| C08 | C09 | H12 | 109.3° | 109.6° |
| C08 | N07 | C22 | 122.1° | 120.8° |
| C08 | N07 | C06 | 116.1° | 118.3° |
| N07 | C08 | H10 | 111.1° | 109.5° |
| N07 | C08 | H11 | 111.0° | 109.5° |
| N10 | C09 | C16 | 114.6° | 109.5° |
| C09 | N10 | O11 | 109.4° | 111.0° |
| N10 | C09 | H12 | 109.9° | 109.5° |
| C09 | N10 | H14 | 109.5° | 111.0° |
| C09 | C16 | C17 | 131.5° | 127.7° |
| C09 | C16 | C21 | 124.6° | 124.5° |
| C16 | C09 | H12 | 109.8° | 109.8° |
| N10 | O11 | S12 | 112.4° | 114.0° |
| O11 | N10 | H14 | 109.5° | 111.1° |
| O11 | S12 | O15 | 103.5° | 106.4° |
| O11 | S12 | O13 | 100.0° | 106.4° |
| O11 | S12 | O14 | 105.5° | 107.2° |
| O15 | S12 | O13 | 116.4° | 123.2° |
| O15 | S12 | O14 | 115.0° | 106.4° |
| O05 | N04 | C03 | 106.6° | 120.0° |
| N04 | O05 | H15 | 109.5° | 114.0° |
| C22 | N07 | C06 | 121.4° | 120.8° |
| N07 | C22 | O23 | 124.0° | 120.0° |
| N07 | C22 | OX | 115.2° | 119.9° |
| N07 | C06 | C03 | 114.9° | 109.9° |
| N07 | C06 | C21 | 103.4° | 107.3° |
| N07 | C06 | H9 | 108.2° | 110.0° |
| C17 | C16 | C21 | 103.9° | 107.8° |
| C16 | C17 | N18 | 111.8° | 108.1° |
| C16 | C17 | H1 | 124.1° | 125.9° |
| C16 | C21 | C06 | 123.6° | 123.9° |
| C16 | C21 | N19 | 109.2° | 108.0° |
| N04 | C03 | N02 | 129.2° | 120.0° |
| N04 | C03 | C06 | 116.5° | 120.0° |
| O23 | C22 | OX | 115.3° | 120.1° |
| C17 | N18 | N19 | 105.6° | 108.2° |
| N18 | C17 | H1 | 124.1° | 125.9° |
| N02 | C03 | C06 | 114.2° | 120.0° |
| C03 | N02 | C01 | 131.0° | 120.0° |
| C03 | N02 | H13 | 114.5° | 120.0° |
| C03 | C06 | C21 | 114.2° | 109.9° |
| C03 | C06 | H9 | 107.7° | 109.9° |
| O13 | S12 | O14 | 113.9° | 106.4° |
| S12 | O14 | H5 | 109.5° | 114.0° |
| N02 | C01 | H6 | 109.5° | 109.4° |
| N02 | C01 | H7 | 109.4° | 109.5° |
| N02 | C01 | H8 | 109.5° | 109.5° |
| C01 | N02 | H13 | 114.5° | 120.0° |
| C06 | C21 | N19 | 127.1° | 128.2° |
| C21 | C06 | H9 | 108.1° | 109.9° |
| C21 | N19 | N18 | 109.5° | 107.8° |
| C21 | N19 | C20 | 130.3° | 126.1° |
| N18 | N19 | C20 | 120.2° | 126.1° |
| N19 | C20 | H2 | 109.5° | 109.5° |
| N19 | C20 | H3 | 109.5° | 109.4° |
| N19 | C20 | H4 | 109.5° | 109.5° |
| H2 | C20 | H3 | 109.5° | 109.4° |
| H2 | C20 | H4 | 109.5° | 109.5° |
| H3 | C20 | H4 | 109.5° | 109.5° |
| H6 | C01 | H7 | 109.5° | 109.4° |
| H6 | C01 | H8 | 109.4° | 109.5° |
| H7 | C01 | H8 | 109.5° | 109.5° |
| H10 | C08 | H11 | 109.5° | 109.6° |
| C22 | OX | H16 | 109.5° | 116.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C09 | C08 | N07 | H10 | 118.9° | 119.9° |
| C09 | C08 | N07 | H11 | 119.0° | 120.0° |
| C08 | C09 | N10 | C16 | 117.9° | 119.3° |
| C08 | C09 | N10 | H12 | 117.9° | 120.3° |
| C08 | C09 | C16 | H12 | 118.7° | 120.0° |
| C08 | C09 | N10 | O11 | 166.7° | 150.0° |
| C09 | C08 | N07 | C22 | 95.2° | 115.4° |
| C09 | C08 | N07 | C06 | 78.1° | 64.5° |
| C08 | C09 | C16 | C17 | 159.6° | 162.2° |
| C08 | C09 | C16 | C21 | 17.6° | 18.1° |
| C09 | C08 | H10 | H11 | 123.0° | 120.2° |
| C08 | C09 | N10 | H14 | 46.7° | 86.0° |
| N07 | C08 | C09 | N10 | 72.2° | 165.2° |
| N07 | C08 | C09 | C16 | 50.6° | 45.5° |
| C08 | N07 | C22 | C06 | 172.9° | 179.9° |
| C08 | N07 | C22 | O23 | 176.0° | 175.5° |
| C08 | N07 | C06 | C03 | 69.8° | 163.7° |
| C08 | N07 | C06 | C21 | 55.4° | 44.3° |
| C08 | N07 | C06 | H9 | 169.9° | 75.2° |
| N07 | C08 | H10 | H11 | 123.0° | 120.1° |
| N07 | C08 | C09 | H12 | 169.5° | 74.6° |
| C08 | N07 | C22 | OX | 31.4° | 4.5° |
| N10 | C09 | C16 | H12 | 124.2° | 120.3° |
| C09 | N10 | O11 | H14 | 120.0° | 124.0° |
| C09 | N10 | O11 | S12 | 150.8° | 180.0° |
| N10 | C09 | C16 | C17 | 83.3° | 42.5° |
| N10 | C09 | C16 | C21 | 99.5° | 137.9° |
| N10 | C09 | C08 | H10 | 168.9° | 75.0° |
| N10 | C09 | C08 | H11 | 46.8° | 45.2° |
| C16 | C09 | N10 | O11 | 48.8° | 90.7° |
| C09 | C16 | C17 | C21 | 177.5° | 179.7° |
| C09 | C16 | C17 | N18 | 178.1° | 179.6° |
| C09 | C16 | C21 | C06 | 2.9° | 0.7° |
| C09 | C16 | C21 | N19 | 178.0° | 179.5° |
| C09 | C16 | C17 | H1 | 1.9° | 0.4° |
| C16 | C09 | C08 | H10 | 68.4° | 165.3° |
| C16 | C09 | C08 | H11 | 169.5° | 74.5° |
| C16 | C09 | N10 | H14 | 71.2° | 33.3° |
| N10 | O11 | S12 | O15 | 59.9° | 171.4° |
| N10 | O11 | S12 | O13 | 179.6° | 38.5° |
| N10 | O11 | S12 | O14 | 61.2° | 75.0° |
| O11 | N10 | C09 | H12 | 75.4° | 29.7° |
| O11 | S12 | O15 | O13 | 108.6° | 122.9° |
| O11 | S12 | O15 | O14 | 114.5° | 114.1° |
| O11 | S12 | O13 | O14 | 112.0° | 114.1° |
| S12 | O11 | N10 | H14 | 30.9° | 56.1° |
| O11 | S12 | O14 | H5 | 108.6° | 180.0° |
| O15 | S12 | O13 | O14 | 137.4° | 123.0° |
| O15 | S12 | O14 | H5 | 138.1° | 66.5° |
| O05 | N04 | C03 | N02 | 0.2° | 0.0° |
| O05 | N04 | C03 | C06 | 179.1° | 179.9° |
| N07 | C22 | O23 | OX | 152.6° | 180.0° |
| C22 | N07 | C06 | C03 | 116.8° | 16.2° |
| C22 | N07 | C06 | C21 | 118.0° | 135.7° |
| C22 | N07 | C06 | H9 | 3.4° | 104.8° |
| C22 | N07 | C08 | H10 | 145.9° | 4.5° |
| C22 | N07 | C08 | H11 | 23.8° | 124.6° |
| N07 | C22 | OX | H16 | 155.0° | 180.0° |
| N07 | C06 | C21 | C16 | 12.6° | 11.4° |
| N07 | C06 | C03 | N04 | 107.7° | 115.0° |
| C06 | N07 | C22 | O23 | 3.0° | 4.4° |
| N07 | C06 | C03 | N02 | 73.2° | 65.1° |
| N07 | C06 | C03 | C21 | 119.3° | 117.8° |
| N07 | C06 | C03 | H9 | 120.6° | 121.1° |
| N07 | C06 | C21 | H9 | 114.5° | 119.5° |
| N07 | C06 | C21 | N19 | 166.3° | 168.9° |
| C06 | N07 | C08 | H10 | 40.9° | 175.6° |
| C06 | N07 | C08 | H11 | 162.9° | 55.5° |
| C06 | N07 | C22 | OX | 155.6° | 175.6° |
| C16 | C17 | N18 | H1 | 180.0° | 179.9° |
| C17 | C16 | C21 | C06 | 179.3° | 179.6° |
| C17 | C16 | C21 | N19 | 0.3° | 0.2° |
| C16 | C17 | N18 | N19 | 0.6° | 0.0° |
| C17 | C16 | C09 | H12 | 40.9° | 77.8° |
| C21 | C16 | C17 | N18 | 0.5° | 0.1° |
| C16 | C21 | C06 | C03 | 113.0° | 130.8° |
| C16 | C21 | C06 | N19 | 178.9° | 179.8° |
| C16 | C21 | N19 | N18 | 0.1° | 0.2° |
| C16 | C21 | N19 | C20 | 179.4° | 179.8° |
| C21 | C16 | C17 | H1 | 179.5° | 179.9° |
| C16 | C21 | C06 | H9 | 127.2° | 108.2° |
| C21 | C16 | C09 | H12 | 136.2° | 101.8° |
| N04 | C03 | N02 | C06 | 178.9° | 179.9° |
| N04 | C03 | N02 | C01 | 179.5° | 0.1° |
| N04 | C03 | C06 | C21 | 11.6° | 127.1° |
| N04 | C03 | C06 | H9 | 131.7° | 6.1° |
| N04 | C03 | N02 | H13 | 0.5° | 180.0° |
| C03 | N04 | O05 | H15 | 180.0° | 180.0° |
| O23 | C22 | OX | H16 | 0.0° | 0.0° |
| C17 | N18 | N19 | C21 | 0.4° | 0.1° |
| C17 | N18 | N19 | C20 | 179.8° | 179.9° |
| C03 | N02 | C01 | H13 | 180.0° | 179.9° |
| N02 | C03 | C06 | C21 | 167.4° | 52.8° |
| C03 | N02 | C01 | H6 | 180.0° | 180.0° |
| C03 | N02 | C01 | H7 | 60.0° | 60.0° |
| C03 | N02 | C01 | H8 | 60.0° | 60.0° |
| N02 | C03 | C06 | H9 | 47.3° | 173.8° |
| C06 | C03 | N02 | C01 | 0.5° | 180.0° |
| C03 | C06 | C21 | H9 | 119.8° | 121.0° |
| C03 | C06 | C21 | N19 | 68.1° | 49.4° |
| C06 | C03 | N02 | H13 | 179.4° | 0.1° |
| O13 | S12 | O14 | H5 | 0.0° | 66.4° |
| N02 | C01 | H6 | H7 | 120.0° | 120.0° |
| N02 | C01 | H6 | H8 | 120.0° | 120.0° |
| N02 | C01 | H7 | H8 | 120.0° | 120.1° |
| C06 | C21 | N19 | N18 | 178.9° | 179.6° |
| C06 | C21 | N19 | C20 | 0.4° | 0.4° |
| C21 | N19 | N18 | C20 | 179.4° | 180.0° |
| C21 | N19 | C20 | H2 | 179.3° | 84.8° |
| C21 | N19 | C20 | H3 | 60.7° | 155.3° |
| C21 | N19 | C20 | H4 | 59.3° | 35.2° |
| N19 | C21 | C06 | H9 | 51.7° | 71.6° |
| N19 | N18 | C17 | H1 | 179.4° | 180.0° |
| N18 | N19 | C20 | H2 | 0.0° | 95.2° |
| N18 | N19 | C20 | H3 | 120.0° | 24.8° |
| N18 | N19 | C20 | H4 | 120.0° | 144.8° |
| N19 | C20 | H2 | H3 | 120.0° | 119.9° |
| N19 | C20 | H2 | H4 | 120.0° | 120.0° |
| N19 | C20 | H3 | H4 | 120.0° | 120.0° |
| H2 | C20 | H3 | H4 | 120.0° | 120.0° |
| H6 | C01 | H7 | H8 | 120.0° | 120.0° |
| H6 | C01 | N02 | H13 | 0.0° | 0.0° |
| H7 | C01 | N02 | H13 | 120.0° | 119.9° |
| H8 | C01 | N02 | H13 | 120.0° | 120.0° |
| H10 | C08 | C09 | H12 | 50.6° | 45.3° |
| H11 | C08 | C09 | H12 | 71.5° | 165.5° |
| H12 | C09 | N10 | H14 | 164.6° | 153.7° |
