KTR

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C12	C13	doub	1.38Å	1.38Å	Aromatic
C12	C11	sing	1.38Å	1.38Å	Aromatic
C13	C14	sing	1.38Å	1.38Å	Aromatic
C11	C10	doub	1.40Å	1.40Å	Aromatic
C14	C15	doub	1.38Å	1.38Å	Aromatic
C3	C4	sing	1.40Å	1.40Å	Aromatic
C3	C2	doub	1.38Å	1.38Å	Aromatic
C10	C15	sing	1.40Å	1.40Å	Aromatic
C10	C1	sing	1.48Å	1.48Å
C4	C5	doub	1.36Å	1.36Å	Aromatic
C2	C1	sing	1.47Å	1.46Å
C2	N1	sing	1.38Å	1.38Å	Aromatic
C1	O1	doub	1.22Å	1.22Å
C5	N1	sing	1.35Å	1.35Å	Aromatic
C5	C8	sing	1.52Å	1.52Å
N1	C6	sing	1.47Å	1.47Å
O2	C9	doub	1.21Å	1.28Å
C8	C9	sing	1.51Å	1.54Å
C8	C7	sing	1.55Å	1.54Å
C9	O3	sing	1.34Å	1.33Å
C6	C7	sing	1.54Å	1.54Å
O3	H1	sing	0.97Å	0.95Å
C4	H2	sing	1.08Å	1.08Å
C6	H3	sing	1.09Å	1.10Å
C6	H4	sing	1.09Å	1.10Å
C7	H5	sing	1.09Å	1.10Å
C7	H6	sing	1.09Å	1.10Å
C8	H7	sing	1.09Å	1.10Å
C11	H8	sing	1.08Å	1.08Å
C12	H9	sing	1.08Å	1.08Å
C13	H10	sing	1.08Å	1.08Å
C14	H11	sing	1.08Å	1.08Å
C15	H12	sing	1.08Å	1.08Å
C3	H13	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C13	C12	C11	120.2°	120.2°
C12	C13	C14	120.3°	120.3°
C13	C12	H9	119.9°	119.9°
C12	C13	H10	119.8°	119.9°
C12	C11	C10	119.7°	119.9°
C12	C11	H8	120.1°	120.0°
C11	C12	H9	119.9°	120.0°
C13	C14	C15	120.1°	120.2°
C14	C13	H10	119.9°	119.9°
C13	C14	H11	119.9°	119.9°
C11	C10	C15	119.8°	119.7°
C11	C10	C1	120.1°	120.2°
C10	C11	H8	120.2°	120.1°
C14	C15	C10	119.9°	119.8°
C15	C14	H11	120.0°	119.9°
C14	C15	H12	120.0°	120.0°
C4	C3	C2	107.0°	107.1°
C3	C4	C5	107.9°	107.9°
C3	C4	H2	126.1°	126.0°
C4	C3	H13	126.5°	126.4°
C3	C2	C1	126.1°	126.2°
C3	C2	N1	107.7°	107.6°
C2	C3	H13	126.5°	126.5°
C15	C10	C1	120.1°	120.1°
C10	C15	H12	120.1°	120.1°
C10	C1	C2	120.0°	120.0°
C10	C1	O1	119.9°	120.0°
C4	C5	N1	108.9°	108.9°
C4	C5	C8	141.1°	141.1°
C5	C4	H2	126.1°	126.0°
C1	C2	N1	126.2°	126.2°
C2	C1	O1	120.1°	120.0°
C2	N1	C5	108.5°	108.4°
C2	N1	C6	140.6°	140.7°
N1	C5	C8	110.0°	110.0°
C5	N1	C6	110.9°	110.9°
C5	C8	C9	125.8°	110.5°
C5	C8	C7	104.4°	104.3°
C5	C8	H7	101.7°	110.5°
N1	C6	C7	105.5°	105.6°
N1	C6	H3	110.4°	110.2°
N1	C6	H4	110.5°	110.3°
O2	C9	C8	132.5°	120.0°
O2	C9	O3	115.6°	120.0°
C9	C8	C7	117.8°	110.5°
C8	C9	O3	111.9°	120.0°
C9	C8	H7	101.6°	110.4°
C8	C7	C6	101.9°	101.8°
C8	C7	H5	111.4°	110.9°
C8	C7	H6	111.3°	111.0°
C7	C8	H7	101.5°	110.6°
C9	O3	H1	109.5°	117.0°
C7	C6	H3	110.4°	110.2°
C7	C6	H4	110.5°	110.2°
C6	C7	H5	111.3°	111.0°
C6	C7	H6	111.3°	111.0°
H3	C6	H4	109.5°	110.2°
H5	C7	H6	109.4°	110.8°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C13	C12	C11	H9	180.0°	180.0°
C12	C13	C14	H10	180.0°	180.0°
C13	C12	C11	C10	0.1°	0.0°
C12	C13	C14	C15	0.3°	0.0°
C13	C12	C11	H8	179.9°	180.0°
C12	C13	C14	H11	179.7°	179.9°
C11	C12	C13	C14	0.0°	0.0°
C12	C11	C10	H8	180.0°	180.0°
C12	C11	C10	C15	0.5°	0.0°
C12	C11	C10	C1	180.0°	179.7°
C11	C12	C13	H10	180.0°	180.0°
C13	C14	C15	H11	180.0°	180.0°
C13	C14	C15	C10	0.7°	0.1°
C14	C13	C12	H9	180.0°	180.0°
C13	C14	C15	H12	179.3°	179.8°
C11	C10	C15	C14	0.8°	0.1°
C11	C10	C15	C1	179.5°	179.6°
C11	C10	C1	C2	28.4°	28.3°
C11	C10	C1	O1	151.9°	151.7°
C10	C11	C12	H9	179.9°	180.0°
C11	C10	C15	H12	179.2°	179.8°
C14	C15	C10	H12	180.0°	179.8°
C14	C15	C10	C1	179.7°	179.7°
C15	C14	C13	H10	179.7°	180.0°
C4	C3	C2	H13	180.0°	179.6°
C3	C4	C5	H2	180.0°	179.8°
C4	C3	C2	C1	179.9°	179.9°
C4	C3	C2	N1	0.2°	0.3°
C3	C4	C5	N1	0.2°	0.4°
C3	C4	C5	C8	179.7°	179.5°
C3	C2	C1	C10	6.2°	6.8°
C2	C3	C4	C5	0.0°	0.4°
C3	C2	C1	N1	179.7°	179.7°
C3	C2	C1	O1	173.5°	173.2°
C3	C2	N1	C5	0.3°	0.1°
C3	C2	N1	C6	179.4°	180.0°
C2	C3	C4	H2	180.0°	179.8°
C15	C10	C1	C2	151.2°	152.1°
C15	C10	C1	O1	28.5°	27.9°
C15	C10	C11	H8	179.5°	179.9°
C10	C15	C14	H11	179.3°	179.9°
C10	C1	C2	O1	179.7°	180.0°
C10	C1	C2	N1	173.4°	173.5°
C1	C10	C11	H8	0.0°	0.3°
C1	C10	C15	H12	0.3°	0.1°
C4	C5	N1	C2	0.3°	0.2°
C4	C5	N1	C8	179.7°	179.9°
C4	C5	N1	C6	179.7°	179.8°
C4	C5	C8	C9	55.7°	78.1°
C4	C5	C8	C7	163.3°	163.3°
C4	C5	C8	H7	58.0°	44.4°
C5	C4	C3	H13	180.0°	179.9°
C1	C2	N1	C5	180.0°	179.8°
C1	C2	N1	C6	0.9°	0.3°
C1	C2	C3	H13	0.1°	0.3°
N1	C2	C1	O1	6.8°	6.5°
C2	N1	C5	C6	179.4°	179.9°
C2	N1	C5	C8	180.0°	179.7°
C2	N1	C6	C7	163.6°	162.8°
C2	N1	C6	H3	44.3°	43.8°
C2	N1	C6	H4	77.0°	78.1°
N1	C2	C3	H13	179.8°	180.0°
N1	C5	C8	C9	124.8°	102.1°
N1	C5	C8	C7	16.2°	16.6°
C5	N1	C6	C7	17.3°	17.3°
N1	C5	C4	H2	179.8°	179.9°
C5	N1	C6	H3	136.7°	136.3°
C5	N1	C6	H4	102.1°	101.8°
N1	C5	C8	H7	121.5°	135.5°
C8	C5	N1	C6	0.7°	0.3°
C5	C8	C9	O2	38.6°	0.0°
C5	C8	C9	C7	136.5°	114.8°
C5	C8	C9	H7	113.8°	122.5°
C5	C8	C7	H7	105.5°	118.8°
C5	C8	C9	O3	139.0°	180.0°
C5	C8	C7	C6	25.0°	25.4°
C8	C5	C4	H2	0.3°	0.3°
C5	C8	C7	H5	143.8°	92.8°
C5	C8	C7	H6	93.8°	143.5°
N1	C6	C7	C8	25.8°	26.0°
N1	C6	C7	H3	119.4°	119.0°
N1	C6	C7	H4	119.4°	119.1°
N1	C6	H3	H4	121.8°	122.0°
N1	C6	C7	H5	144.6°	92.1°
N1	C6	C7	H6	93.0°	144.2°
O2	C9	C8	O3	177.6°	180.0°
O2	C9	C8	C7	175.0°	114.8°
O2	C9	O3	H1	0.0°	0.0°
O2	C9	C8	H7	75.2°	122.5°
C9	C8	C7	H7	109.8°	122.5°
C9	C8	C7	C6	119.7°	93.3°
C8	C9	O3	H1	178.0°	180.0°
C9	C8	C7	H5	1.0°	148.5°
C9	C8	C7	H6	121.5°	24.8°
C7	C8	C9	O3	2.6°	65.2°
C8	C7	C6	H5	118.8°	118.1°
C8	C7	C6	H6	118.8°	118.2°
C8	C7	C6	H3	145.1°	145.0°
C8	C7	C6	H4	93.6°	93.2°
C8	C7	H5	H6	123.5°	123.8°
O3	C9	C8	H7	107.2°	57.4°
C7	C6	H3	H4	121.8°	121.9°
C6	C7	H5	H6	123.5°	123.8°
C6	C7	C8	H7	130.5°	144.2°
H2	C4	C3	H13	0.0°	0.2°
H3	C6	C7	H5	96.1°	26.9°
H3	C6	C7	H6	26.4°	96.8°
H4	C6	C7	H5	25.2°	148.7°
H4	C6	C7	H6	147.6°	25.0°
H5	C7	C8	H7	110.7°	26.0°
H6	C7	C8	H7	11.7°	97.7°
H8	C11	C12	H9	0.1°	0.1°
H9	C12	C13	H10	0.0°	0.0°
H10	C13	C14	H11	0.3°	0.0°
H11	C14	C15	H12	0.7°	0.3°

Release date:	2012-09-14
Definition date:	2012-08-30
Last modified:	2020-06-17
Release status:	REL
Processing site:	PDBJ
Derived from:	4GRK