QTM

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
F1	C12	sing	1.35Å	1.35Å
C11	C12	doub	1.38Å	1.37Å	Aromatic
C11	C10	sing	1.38Å	1.38Å	Aromatic
C12	C13	sing	1.39Å	1.37Å	Aromatic
C10	C9	doub	1.39Å	1.38Å	Aromatic
C13	CL1	sing	1.74Å	1.73Å
C13	C14	doub	1.38Å	1.38Å	Aromatic
N1	C1	sing	1.47Å	1.47Å
C9	C14	sing	1.39Å	1.38Å	Aromatic
C9	O1	sing	1.36Å	1.39Å
O1	C8	sing	1.36Å	1.39Å
C1	C2	sing	1.53Å	1.53Å
C2	C3	sing	1.51Å	1.51Å
C8	C3	doub	1.39Å	1.39Å	Aromatic
C8	C7	sing	1.39Å	1.38Å	Aromatic
C3	C4	sing	1.38Å	1.39Å	Aromatic
C7	C6	doub	1.38Å	1.38Å	Aromatic
C4	C5	doub	1.38Å	1.38Å	Aromatic
C6	C5	sing	1.38Å	1.38Å	Aromatic
C5	S1	sing	1.76Å	1.76Å
O2	S1	doub	1.42Å	1.43Å
S1	N2	sing	1.66Å	1.60Å
S1	O3	doub	1.42Å	1.43Å
N1	H1	sing	1.01Å	1.00Å
N1	H2	sing	1.01Å	1.00Å
C4	H4	sing	1.08Å	1.08Å
C6	H5	sing	1.08Å	1.08Å
C7	H6	sing	1.08Å	1.08Å
C10	H7	sing	1.08Å	1.08Å
C1	H8	sing	1.09Å	1.10Å
C1	H9	sing	1.09Å	1.10Å
C11	H10	sing	1.08Å	1.08Å
C14	H11	sing	1.08Å	1.08Å
C2	H12	sing	1.09Å	1.10Å
C2	H13	sing	1.09Å	1.10Å
N2	H14	sing	0.97Å	1.00Å
N2	H15	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
F1	C12	C11	119.1°	120.0°
F1	C12	C13	119.6°	120.0°
C12	C11	C10	119.0°	120.0°
C11	C12	C13	121.3°	120.1°
C12	C11	H10	120.5°	119.9°
C11	C10	C9	120.0°	120.0°
C11	C10	H7	120.0°	120.0°
C10	C11	H10	120.5°	120.0°
C12	C13	CL1	121.3°	120.0°
C12	C13	C14	119.7°	120.0°
C10	C9	C14	120.6°	120.0°
C10	C9	O1	119.0°	120.0°
C9	C10	H7	120.0°	120.0°
CL1	C13	C14	118.9°	120.0°
C13	C14	C9	119.3°	119.9°
C13	C14	H11	120.3°	120.0°
N1	C1	C2	110.5°	109.5°
C1	N1	H1	109.5°	111.0°
C1	N1	H2	109.5°	111.0°
N1	C1	H8	109.2°	109.4°
N1	C1	H9	109.2°	109.5°
C14	C9	O1	120.4°	120.0°
C9	C14	H11	120.3°	120.0°
C9	O1	C8	118.7°	118.0°
O1	C8	C3	118.6°	120.1°
O1	C8	C7	119.4°	120.0°
C1	C2	C3	111.9°	109.5°
C2	C1	H8	109.2°	109.4°
C2	C1	H9	109.2°	109.5°
C1	C2	H12	108.9°	109.4°
C1	C2	H13	108.9°	109.5°
C2	C3	C8	120.7°	120.0°
C2	C3	C4	121.1°	120.1°
C3	C2	H12	108.8°	109.5°
C3	C2	H13	108.8°	109.5°
C3	C8	C7	122.0°	119.9°
C8	C3	C4	118.2°	119.9°
C8	C7	C6	119.4°	119.9°
C8	C7	H6	120.3°	120.0°
C3	C4	C5	119.6°	120.1°
C3	C4	H4	120.2°	119.9°
C7	C6	C5	119.5°	120.1°
C7	C6	H5	120.2°	119.9°
C6	C7	H6	120.3°	120.1°
C4	C5	C6	121.3°	120.1°
C4	C5	S1	119.5°	120.0°
C5	C4	H4	120.2°	120.0°
C6	C5	S1	119.3°	119.9°
C5	C6	H5	120.3°	120.0°
C5	S1	O2	107.2°	106.4°
C5	S1	N2	107.5°	107.2°
C5	S1	O3	107.2°	106.4°
O2	S1	N2	107.6°	106.4°
O2	S1	O3	119.3°	123.2°
N2	S1	O3	107.4°	106.4°
S1	N2	H14	109.5°	120.0°
S1	N2	H15	109.4°	120.0°
H1	N1	H2	109.5°	111.0°
H8	C1	H9	109.4°	109.5°
H12	C2	H13	109.4°	109.4°
H14	N2	H15	109.5°	120.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
F1	C12	C11	C13	179.8°	180.0°
F1	C12	C11	C10	179.3°	180.0°
F1	C12	C13	CL1	0.6°	0.3°
F1	C12	C13	C14	179.9°	179.8°
F1	C12	C11	H10	0.7°	0.0°
C12	C11	C10	H10	180.0°	180.0°
C12	C11	C10	C9	1.3°	0.0°
C11	C12	C13	CL1	179.6°	179.7°
C11	C12	C13	C14	0.3°	0.2°
C12	C11	C10	H7	178.7°	179.7°
C10	C11	C12	C13	0.8°	0.0°
C11	C10	C9	H7	180.0°	179.7°
C11	C10	C9	C14	1.3°	0.3°
C11	C10	C9	O1	179.0°	179.7°
C12	C13	CL1	C14	179.3°	179.5°
C12	C13	C14	C9	0.2°	0.5°
C13	C12	C11	H10	179.2°	180.0°
C12	C13	C14	H11	179.8°	179.5°
C10	C9	C14	C13	0.7°	0.5°
C10	C9	C14	O1	177.7°	180.0°
C10	C9	O1	C8	163.8°	90.2°
C9	C10	C11	H10	178.7°	180.0°
C10	C9	C14	H11	179.3°	179.5°
CL1	C13	C14	C9	179.5°	180.0°
CL1	C13	C14	H11	0.5°	0.0°
C13	C14	C9	H11	180.0°	180.0°
C13	C14	C9	O1	178.4°	179.5°
N1	C1	C2	H8	120.2°	120.0°
N1	C1	C2	H9	120.2°	120.0°
N1	C1	C2	C3	174.3°	180.0°
C1	N1	H1	H2	120.0°	123.9°
N1	C1	H8	H9	119.5°	120.0°
N1	C1	C2	H12	65.3°	60.0°
N1	C1	C2	H13	54.0°	59.9°
C14	C9	O1	C8	18.5°	89.8°
C14	C9	C10	H7	178.7°	180.0°
C9	O1	C8	C3	107.4°	179.0°
C9	O1	C8	C7	72.0°	0.5°
O1	C9	C10	H7	1.0°	0.0°
O1	C9	C14	H11	1.6°	0.5°
O1	C8	C3	C2	0.4°	0.5°
O1	C8	C3	C7	179.3°	179.5°
O1	C8	C3	C4	179.8°	180.0°
O1	C8	C7	C6	179.9°	179.7°
O1	C8	C7	H6	0.2°	0.3°
C1	C2	C3	H12	120.4°	120.0°
C1	C2	C3	H13	120.4°	120.1°
C1	C2	C3	C8	84.8°	85.0°
C1	C2	C3	C4	95.0°	95.6°
C2	C1	N1	H1	180.0°	56.1°
C2	C1	N1	H2	60.0°	180.0°
C2	C1	H8	H9	119.5°	120.0°
C1	C2	H12	H13	118.9°	120.0°
C2	C3	C8	C4	179.8°	179.4°
C2	C3	C8	C7	179.7°	180.0°
C2	C3	C4	C5	179.9°	179.9°
C2	C3	C4	H4	0.1°	0.3°
C3	C2	C1	H8	54.2°	60.0°
C3	C2	C1	H9	65.5°	60.0°
C3	C2	H12	H13	118.8°	120.0°
C3	C8	C7	C6	0.8°	0.3°
C8	C3	C4	C5	0.3°	0.6°
C8	C3	C4	H4	179.7°	179.7°
C3	C8	C7	H6	179.1°	179.8°
C8	C3	C2	H12	154.8°	35.0°
C8	C3	C2	H13	35.6°	154.9°
C7	C8	C3	C4	0.5°	0.6°
C8	C7	C6	H6	180.0°	180.0°
C8	C7	C6	C5	1.0°	0.0°
C8	C7	C6	H5	179.0°	180.0°
C3	C4	C5	H4	180.0°	179.6°
C3	C4	C5	C6	0.5°	0.4°
C3	C4	C5	S1	179.7°	179.7°
C4	C3	C2	H12	25.4°	144.5°
C4	C3	C2	H13	144.6°	24.5°
C7	C6	C5	C4	0.8°	0.0°
C7	C6	C5	H5	180.0°	179.9°
C7	C6	C5	S1	179.9°	180.0°
C4	C5	C6	S1	179.2°	179.9°
C4	C5	S1	O2	40.4°	156.5°
C4	C5	S1	N2	75.1°	90.0°
C4	C5	S1	O3	169.6°	23.5°
C4	C5	C6	H5	179.2°	180.0°
C6	C5	S1	O2	140.4°	23.4°
C6	C5	S1	N2	104.1°	90.1°
C6	C5	S1	O3	11.1°	156.4°
C6	C5	C4	H4	179.5°	180.0°
C5	C6	C7	H6	179.0°	180.0°
C5	S1	O2	N2	115.4°	114.1°
C5	S1	O2	O3	122.0°	123.0°
C5	S1	N2	O3	115.1°	113.5°
S1	C5	C4	H4	0.3°	0.1°
S1	C5	C6	H5	0.1°	0.1°
C5	S1	N2	H14	180.0°	150.0°
C5	S1	N2	H15	60.0°	30.0°
O2	S1	N2	O3	129.7°	133.0°
O2	S1	N2	H14	64.8°	36.5°
O2	S1	N2	H15	175.2°	143.6°
S1	N2	H14	H15	120.0°	179.9°
O3	S1	N2	H14	64.9°	96.5°
O3	S1	N2	H15	55.1°	83.5°
H1	N1	C1	H8	59.8°	176.0°
H1	N1	C1	H9	59.8°	64.0°
H2	N1	C1	H8	60.2°	60.0°
H2	N1	C1	H9	179.8°	59.9°
H5	C6	C7	H6	1.0°	0.1°
H7	C10	C11	H10	1.3°	0.3°
H8	C1	C2	H12	174.5°	180.0°
H8	C1	C2	H13	66.2°	60.0°
H9	C1	C2	H12	54.9°	60.0°
H9	C1	C2	H13	174.2°	180.0°

Release date:	2020-08-26
Definition date:	2019-12-18
Last modified:	2020-08-21
Release status:	REL
Processing site:	RCSB
Derived from:	6V9J