@<TRIPOS>ROTATABLE_BOND
Each data record associated with this RTI consists of a single data line which contains the bond ID of the rotatable bond, the bond ID numbers of the two bonds forming the reference angle, the rotatable bond label, the status of the rotatable bond, the bond ID of the associated ring closure bond, and the count of angle ranges associated with this bond. If count is nonzero, the corresponding number of pairs of low and high values for the angle ranges follows the angle increment.
The position of each of these fields on the data line is crucial for accurate reading. We recommend that you use the MOL2 command to generate a sample file for reference before you write your own program.
Format:
b_id ref_1 ref_2 rot_lab status ring_id count inc {low high}
- b_id (integer) = the ID number of the bond defined as rotatable.
- ref_1 (integer) =the ID number of the first bond used to define the reference angle.
- ref_2 (integer) =the ID number of the second bond used to define the reference angle.
- rot_lab (integer) = the rotatable bond label.
- status (integer) = the active/inactive status flag.
- ring_id (integer) = ID number of the ring closure bond, 0 if the bond is not in a flexible ring.
- count (integer) = the number of angle ranges associated with this bond.
- inc (integer) = the increment value for the angle rotation.
- low (integer) = the low value of an angle range.
- high (integer) = the high value of an angle range.
Example:
15 13 33 1 1 0 1 30 0 359
Bond 15 is a rotatable bond, with bonds 13 and 33 forming the reference angle. The rotatable bond is labeled 1, it is active, and is not in a ring so the ring_id is set to zero. There is only one angle range which has an increment value of 30
