NADPH/NADP+ cfactor MASS C2 12.01 0.00 C3 12.01 0.00 C4 12.01 0.00 C5 12.01 0.00 C6 12.01 0.00 C7 12.01 0.00 O7 16.00 0.00 N1 14.00 0.00 N7 14.00 0.00 H2 1.00 0.00 H5 1.00 0.00 H6 1.00 0.00 H7 1.00 0.00 H8 1.00 0.00 H4 1.00 0.00 BOND C1-N1 337.000 1.48860 N1-C2 475.873 1.34410 N1-C6 473.231 1.34610 C2-H2 331.000 1.06740 C2-C3 514.074 1.37380 C3-C7 322.474 1.50330 C3-C4 481.968 1.39550 C7-O7 606.201 1.22250 C7-N7 475.741 1.34420 N7-H8 434.000 0.99490 N7-H7 434.000 0.98910 C4-H4 331.000 1.07160 C4-C5 491.437 1.38910 C5-H5 331.000 1.06930 C5-C6 515.997 1.37250 C6-H6 331.000 1.06990 CT-N1 337.000 1.49000 ANGL C1-N1-C2 80.000 120.276 C1-N1-C6 80.000 118.758 N1-C2-H2 35.000 115.810 N1-C2-C3 80.000 121.140 N1-C6-C5 80.000 120.755 N1-C6-H6 35.000 116.599 C2-C3-C7 75.000 124.207 C2-C3-C4 75.000 118.378 C2-N1-C6 80.000 120.966 H2-C2-C3 35.000 123.050 C3-C7-O7 85.000 117.920 C3-C7-N7 80.000 119.170 C3-C4-H4 35.000 118.461 C3-C4-C5 75.000 119.841 C7-N7-H8 35.000 117.302 C7-N7-H7 35.000 125.917 C7-C3-C4 75.000 117.415 O7-C7-N7 80.000 122.910 H8-N7-H7 35.000 116.781 C4-C5-H5 35.000 121.448 C4-C5-C6 75.000 118.920 H4-C4-C5 35.000 121.698 C5-C6-H6 35.000 122.646 H5-C5-C6 35.000 119.632 S -CT-N1 80.000 108.100 CT-N1-C2 80.000 120.119 CT-N1-C6 80.000 120.181 HC-CT-N1 35.000 103.667 CT-CT-N1 80.000 114.062 OS-CT-HC 35.000 109.5 ! taken from parm91 OH-CT-HC 35.000 109.5 ! taken from parm91 OS-CT-N1 50.000 109.5 ! taken from parm91 DIHE X -C1-N1-X 6 0.000 180.000 2.000 X -N1-C2-X 4 9.202 180.000 2.000 X -N1-C6-X 4 9.027 180.000 2.000 X -C2-C3-X 4 14.818 180.000 2.000 X -C5-C6-X 4 15.340 180.000 2.000 X -C3-C7-X 4 6.50 180.000 2.000 X -C3-C4-X 8 6.102 0.000 3.000 X -C7-N7-X 4 9.193 180.000 2.000 X -C4-C5-X 8 0.000 180.000 2.000 X -CT-N1-X 6 0.000 0.000 3.000 H4-C4-C3-C7 1 3.0 180.0 2.0 H4-C4-C3-C2 1 3.0 180.0 2.0 H4-C4-C5-C6 1 2.0 180.0 2.0 H4-C4-C5-H5 1 2.0 180.0 2.0 C3-C4-C5-C6 1 2.0 180.0 2.0 C3-C4-C5-H5 1 2.0 180.0 2.0 IMPR X -X -C7-O7X 19.684 180.000 2.000 X -X -N7-H7 4.000 180.000 2.000 X -X -C6-C5 8.000 180.000 2.000 NONB H2 1.54000 0.01000 H5 1.54000 0.01000 H6 1.54000 0.01000 H4 1.54000 0.01000 H7 1.00000 0.02000 H8 1.00000 0.02000 O7 1.60000 0.20000 C2 1.85000 0.12000 C3 1.85000 0.12000 C4 1.85000 0.12000 C5 1.85000 0.12000 C6 1.85000 0.12000 C7 1.85000 0.12000 C1 1.80000 0.06000 N1 1.75000 0.16000 N7 1.75000 0.16000