5TI

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C14	O18	sing	1.43Å	1.43Å
C11	C9	doub	1.37Å	1.39Å	Aromatic
C11	C12	sing	1.39Å	1.39Å	Aromatic
C9	C8	sing	1.40Å	1.39Å	Aromatic
O18	C12	sing	1.36Å	1.37Å
C12	C13	doub	1.39Å	1.39Å	Aromatic
C8	C7	sing	1.47Å	1.55Å
C8	C10	doub	1.40Å	1.40Å	Aromatic
C7	C6	doub	1.36Å	1.18Å
C13	C10	sing	1.37Å	1.39Å	Aromatic
O20	C4	doub	1.22Å	1.34Å
C6	C5	sing	1.40Å	1.56Å
C5	C3	doub	1.39Å	1.55Å
C4	C3	sing	1.47Å	1.48Å
C4	N16	sing	1.35Å	1.34Å
C3	C2	sing	1.47Å	1.40Å
N16	C1	sing	1.34Å	1.35Å
C2	O17	doub	1.22Å	1.36Å
C2	N15	sing	1.35Å	1.35Å
C1	N15	sing	1.34Å	1.36Å
C1	O19	doub	1.21Å	1.34Å
C14	H1	sing	1.09Å	1.10Å
C14	H2	sing	1.09Å	1.10Å
C14	H3	sing	1.09Å	1.10Å
C11	H5	sing	1.08Å	1.08Å
C13	H6	sing	1.08Å	1.08Å
C7	H7	sing	1.08Å	1.08Å
C5	H9	sing	1.08Å	1.08Å
C10	H11	sing	1.08Å	1.08Å
C6	H12	sing	1.08Å	1.08Å
C9	H14	sing	1.08Å	1.08Å
N15	H15	sing	0.97Å	1.00Å
N16	H16	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C14	O18	C12	119.3°	117.0°
O18	C14	H1	109.5°	109.5°
O18	C14	H2	109.5°	109.5°
O18	C14	H3	109.5°	109.5°
C9	C11	C12	120.3°	120.1°
C11	C9	C8	120.1°	119.9°
C9	C11	H5	119.9°	119.9°
C11	C9	H14	119.9°	120.0°
C11	C12	O18	118.6°	119.9°
C11	C12	C13	119.9°	120.3°
C12	C11	H5	119.9°	120.0°
C9	C8	C7	118.7°	120.1°
C9	C8	C10	119.9°	119.7°
C8	C9	H14	119.9°	120.1°
O18	C12	C13	121.5°	119.8°
C12	C13	C10	119.8°	120.1°
C12	C13	H6	120.1°	119.9°
C7	C8	C10	121.5°	120.2°
C8	C7	C6	118.2°	120.0°
C8	C7	H7	120.9°	120.0°
C8	C10	C13	120.0°	119.9°
C8	C10	H11	120.0°	120.0°
C7	C6	C5	123.8°	120.0°
C6	C7	H7	120.9°	120.0°
C7	C6	H12	118.0°	120.0°
C10	C13	H6	120.1°	119.9°
C13	C10	H11	120.0°	120.1°
O20	C4	C3	121.1°	120.9°
O20	C4	N16	118.9°	120.9°
C6	C5	C3	111.3°	120.0°
C6	C5	H9	124.4°	120.0°
C5	C6	H12	118.1°	120.0°
C5	C3	C4	120.1°	121.4°
C5	C3	C2	122.2°	121.5°
C3	C5	H9	124.4°	120.0°
C3	C4	N16	120.1°	118.2°
C4	C3	C2	117.6°	117.1°
C4	N16	C1	118.4°	121.5°
C4	N16	H16	120.8°	119.2°
C3	C2	O17	122.5°	120.9°
C3	C2	N15	119.2°	118.2°
N16	C1	N15	124.0°	123.4°
N16	C1	O19	116.8°	118.2°
C1	N16	H16	120.8°	119.3°
O17	C2	N15	118.3°	120.9°
C2	N15	C1	120.7°	121.5°
C2	N15	H15	119.6°	119.3°
N15	C1	O19	119.2°	118.3°
C1	N15	H15	119.7°	119.2°
H1	C14	H2	109.4°	109.5°
H1	C14	H3	109.5°	109.4°
H2	C14	H3	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C14	O18	C12	C11	44.6°	0.3°
C14	O18	C12	C13	134.9°	180.0°
O18	C14	H1	H2	120.0°	120.0°
O18	C14	H1	H3	120.0°	120.0°
O18	C14	H2	H3	120.0°	120.0°
C9	C11	C12	H5	180.0°	180.0°
C11	C9	C8	H14	180.0°	179.9°
C9	C11	C12	O18	179.7°	179.7°
C9	C11	C12	C13	0.2°	0.1°
C11	C9	C8	C7	179.6°	179.9°
C11	C9	C8	C10	0.3°	0.0°
C12	C11	C9	C8	0.1°	0.0°
C11	C12	O18	C13	179.5°	179.7°
C11	C12	C13	C10	0.3°	0.1°
C11	C12	C13	H6	179.7°	180.0°
C12	C11	C9	H14	179.9°	179.9°
C9	C8	C7	C10	179.3°	179.9°
C9	C8	C7	C6	118.8°	0.1°
C9	C8	C10	C13	0.2°	0.0°
C8	C9	C11	H5	179.9°	180.0°
C9	C8	C7	H7	61.2°	180.0°
C9	C8	C10	H11	179.8°	180.0°
O18	C12	C13	C10	179.8°	179.7°
C12	O18	C14	H1	180.0°	60.0°
C12	O18	C14	H2	60.0°	60.0°
C12	O18	C14	H3	60.0°	180.0°
O18	C12	C11	H5	0.3°	0.3°
O18	C12	C13	H6	0.2°	0.4°
C12	C13	C10	C8	0.1°	0.1°
C12	C13	C10	H6	180.0°	179.9°
C13	C12	C11	H5	179.8°	180.0°
C12	C13	C10	H11	179.9°	180.0°
C8	C7	C6	H7	180.0°	179.9°
C7	C8	C10	C13	179.5°	179.9°
C8	C7	C6	C5	91.4°	180.0°
C7	C8	C10	H11	0.5°	0.0°
C8	C7	C6	H12	88.5°	0.1°
C7	C8	C9	H14	0.4°	0.2°
C10	C8	C7	C6	60.5°	180.0°
C8	C10	C13	H11	180.0°	179.9°
C8	C10	C13	H6	179.9°	180.0°
C10	C8	C7	H7	119.5°	0.1°
C10	C8	C9	H14	179.7°	179.9°
C7	C6	C5	H12	180.0°	180.0°
C7	C6	C5	C3	145.8°	174.7°
C7	C6	C5	H9	34.2°	5.4°
O20	C4	C3	C5	1.7°	0.2°
O20	C4	C3	N16	179.6°	179.8°
O20	C4	C3	C2	179.1°	179.8°
O20	C4	N16	C1	179.7°	179.8°
O20	C4	N16	H16	0.3°	0.3°
C6	C5	C3	H9	180.0°	179.9°
C6	C5	C3	C4	94.0°	170.6°
C6	C5	C3	C2	83.2°	9.4°
C5	C6	C7	H7	88.6°	0.1°
C5	C3	C4	C2	177.4°	180.0°
C5	C3	C4	N16	178.7°	180.0°
C5	C3	C2	O17	2.2°	0.0°
C5	C3	C2	N15	179.3°	180.0°
C3	C5	C6	H12	34.2°	5.4°
C3	C4	N16	C1	0.1°	0.0°
C4	C3	C2	O17	179.5°	180.0°
C4	C3	C2	N15	2.0°	0.0°
C4	C3	C5	H9	86.0°	9.3°
C3	C4	N16	H16	179.9°	179.9°
N16	C4	C3	C2	1.4°	0.0°
C4	N16	C1	H16	180.0°	179.9°
C4	N16	C1	N15	0.5°	0.0°
C4	N16	C1	O19	179.3°	180.0°
C3	C2	O17	N15	178.5°	180.0°
C3	C2	N15	C1	1.5°	0.1°
C2	C3	C5	H9	96.8°	170.7°
C3	C2	N15	H15	178.5°	180.0°
N16	C1	N15	C2	0.2°	0.0°
N16	C1	N15	O19	179.8°	180.0°
N16	C1	N15	H15	179.8°	180.0°
O17	C2	N15	C1	179.9°	180.0°
O17	C2	N15	H15	0.1°	0.0°
C2	N15	C1	H15	180.0°	180.0°
C2	N15	C1	O19	180.0°	180.0°
N15	C1	N16	H16	179.5°	179.9°
O19	C1	N15	H15	0.0°	0.0°
O19	C1	N16	H16	0.7°	0.1°
H1	C14	H2	H3	120.0°	120.0°
H5	C11	C9	H14	0.1°	0.0°
H6	C13	C10	H11	0.1°	0.1°
H7	C7	C6	H12	91.4°	179.9°
H9	C5	C6	H12	145.8°	174.6°

Release date:	2021-12-29
Definition date:	2021-08-24
Last modified:	2021-12-24
Release status:	REL
Processing site:	PDBJ
Derived from:	7V6K