5JT

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C2	N3	doub	1.32Å	1.35Å	Aromatic
C2	N1	sing	1.32Å	1.36Å	Aromatic
N3	C6	sing	1.33Å	1.36Å	Aromatic
N1	C4	doub	1.33Å	1.37Å	Aromatic
C4	N10	sing	1.38Å	1.37Å
C4	C5	sing	1.40Å	1.42Å	Aromatic
C6	C5	doub	1.41Å	1.39Å	Aromatic
C6	N7	sing	1.37Å	1.35Å	Aromatic
C11	N10	sing	1.47Å	1.47Å
C11	C12	sing	1.53Å	1.56Å
N10	C15	sing	1.47Å	1.47Å
C5	C9	sing	1.46Å	1.51Å	Aromatic
N7	C8	sing	1.37Å	1.31Å	Aromatic
C15	C14	sing	1.53Å	1.56Å
C9	C8	doub	1.34Å	1.34Å	Aromatic
C12	C13	sing	1.53Å	1.56Å
C14	C13	sing	1.53Å	1.57Å
C14	N16	sing	1.47Å	1.48Å
C2	H1	sing	1.08Å	1.08Å
C8	H2	sing	1.08Å	1.08Å
C11	H3	sing	1.09Å	1.10Å
C11	H4	sing	1.09Å	1.10Å
C12	H5	sing	1.09Å	1.10Å
C12	H6	sing	1.09Å	1.10Å
C13	H7	sing	1.09Å	1.10Å
C13	H8	sing	1.09Å	1.10Å
C14	H9	sing	1.09Å	1.10Å
N7	H10	sing	0.97Å	1.00Å
C9	H11	sing	1.08Å	1.08Å
C15	H12	sing	1.09Å	1.10Å
C15	H13	sing	1.09Å	1.10Å
N16	H14	sing	1.01Å	1.00Å
N16	H15	sing	1.01Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N3	C2	N1	120.1°	122.7°
C2	N3	C6	119.8°	120.7°
N3	C2	H1	120.0°	118.6°
C2	N1	C4	123.5°	121.0°
N1	C2	H1	120.0°	118.6°
N3	C6	C5	120.8°	118.5°
N3	C6	N7	130.0°	134.3°
N1	C4	N10	118.3°	120.8°
N1	C4	C5	116.0°	118.3°
N10	C4	C5	125.7°	120.9°
C4	N10	C11	124.8°	111.0°
C4	N10	C15	119.9°	111.0°
C4	C5	C6	119.8°	118.7°
C4	C5	C9	138.0°	135.1°
C5	C6	N7	109.2°	107.2°
C6	C5	C9	102.2°	106.2°
C6	N7	C8	112.0°	110.0°
C6	N7	H10	124.0°	125.0°
N10	C11	C12	105.5°	109.5°
C11	N10	C15	115.1°	111.2°
N10	C11	H3	110.5°	109.5°
N10	C11	H4	110.4°	109.5°
C11	C12	C13	109.8°	109.3°
C12	C11	H3	110.5°	109.5°
C12	C11	H4	110.5°	109.5°
C11	C12	H5	109.4°	109.4°
C11	C12	H6	109.4°	109.5°
N10	C15	C14	110.0°	109.5°
N10	C15	H12	109.3°	109.5°
N10	C15	H13	109.4°	109.5°
C5	C9	C8	107.0°	106.8°
C5	C9	H11	126.5°	126.6°
N7	C8	C9	109.5°	109.8°
N7	C8	H2	125.2°	125.1°
C8	N7	H10	124.0°	125.0°
C15	C14	C13	111.6°	109.3°
C15	C14	N16	109.0°	109.5°
C15	C14	H9	107.9°	109.5°
C14	C15	H12	109.4°	109.4°
C14	C15	H13	109.4°	109.5°
C9	C8	H2	125.2°	125.1°
C8	C9	H11	126.5°	126.5°
C12	C13	C14	112.8°	109.1°
C13	C12	H5	109.4°	109.5°
C13	C12	H6	109.4°	109.5°
C12	C13	H7	108.6°	109.5°
C12	C13	H8	108.6°	109.5°
C13	C14	N16	111.6°	109.5°
C14	C13	H7	108.7°	109.5°
C14	C13	H8	108.7°	109.6°
C13	C14	H9	107.8°	109.5°
N16	C14	H9	108.9°	109.5°
C14	N16	H14	109.5°	111.0°
C14	N16	H15	109.4°	111.0°
H3	C11	H4	109.5°	109.5°
H5	C12	H6	109.5°	109.6°
H7	C13	H8	109.5°	109.5°
H12	C15	H13	109.4°	109.4°
H14	N16	H15	109.5°	111.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N3	C2	N1	H1	180.0°	179.7°
N3	C2	N1	C4	4.4°	0.0°
C2	N3	C6	C5	0.4°	0.0°
C2	N3	C6	N7	179.1°	179.9°
N1	C2	N3	C6	2.8°	0.0°
C2	N1	C4	N10	178.3°	179.9°
C2	N1	C4	C5	3.3°	0.0°
N3	C6	C5	C4	0.7°	0.1°
N3	C6	C5	N7	178.9°	180.0°
N3	C6	C5	C9	179.7°	180.0°
N3	C6	N7	C8	179.7°	180.0°
C6	N3	C2	H1	177.2°	179.7°
N3	C6	N7	H10	0.3°	0.1°
N1	C4	N10	C5	178.2°	179.9°
N1	C4	C5	C6	0.7°	0.0°
N1	C4	N10	C11	159.5°	124.2°
N1	C4	N10	C15	25.2°	0.1°
N1	C4	C5	C9	178.8°	179.9°
C4	N1	C2	H1	175.5°	179.7°
N10	C4	C5	C6	179.0°	180.0°
C4	N10	C11	C15	175.6°	124.0°
C4	N10	C11	C12	108.1°	174.2°
N10	C4	C5	C9	0.5°	0.2°
C4	N10	C15	C14	114.2°	174.2°
C4	N10	C11	H3	11.2°	65.8°
C4	N10	C11	H4	132.5°	54.2°
C4	N10	C15	H12	125.8°	54.2°
C4	N10	C15	H13	5.9°	65.8°
C4	C5	C6	C9	179.6°	179.9°
C4	C5	C6	N7	178.2°	179.9°
C5	C4	N10	C11	22.3°	55.9°
C5	C4	N10	C15	153.1°	180.0°
C4	C5	C9	C8	178.6°	179.9°
C4	C5	C9	H11	1.4°	0.2°
C5	C6	N7	C8	1.5°	0.1°
C6	C5	C9	C8	0.9°	0.0°
C5	C6	N7	H10	178.5°	180.0°
C6	C5	C9	H11	179.1°	179.9°
N7	C6	C5	C9	1.4°	0.0°
C6	N7	C8	H10	180.0°	179.9°
C6	N7	C8	C9	0.8°	0.1°
C6	N7	C8	H2	179.2°	180.0°
N10	C11	C12	H3	119.4°	120.0°
N10	C11	C12	H4	119.3°	120.0°
C11	N10	C15	C14	61.7°	61.8°
N10	C11	C12	C13	60.1°	59.2°
N10	C11	H3	H4	121.8°	120.0°
N10	C11	C12	H5	59.9°	179.1°
N10	C11	C12	H6	179.9°	60.8°
C11	N10	C15	H12	58.4°	178.3°
C11	N10	C15	H13	178.2°	58.2°
C12	C11	N10	C15	67.4°	61.8°
C11	C12	C13	H5	120.0°	119.9°
C11	C12	C13	H6	120.0°	119.9°
C11	C12	C13	C14	52.8°	57.7°
C12	C11	H3	H4	121.9°	120.0°
C11	C12	H5	H6	119.8°	120.0°
C11	C12	C13	H7	173.3°	62.2°
C11	C12	C13	H8	67.7°	177.6°
N10	C15	C14	H12	120.1°	120.0°
N10	C15	C14	H13	120.1°	120.1°
N10	C15	C14	C13	47.4°	59.2°
N10	C15	C14	N16	171.1°	60.7°
C15	N10	C11	H3	173.2°	58.2°
C15	N10	C11	H4	51.9°	178.2°
N10	C15	C14	H9	70.9°	179.2°
N10	C15	H12	H13	119.8°	120.1°
C5	C9	C8	N7	0.1°	0.1°
C5	C9	C8	H11	180.0°	179.9°
C5	C9	C8	H2	179.9°	180.0°
N7	C8	C9	H2	180.0°	179.9°
N7	C8	C9	H11	179.9°	180.0°
C15	C14	C13	C12	45.9°	57.7°
C15	C14	C13	N16	122.2°	120.0°
C15	C14	C13	H9	118.3°	120.0°
C15	C14	N16	H9	117.5°	120.1°
C15	C14	C13	H7	166.3°	62.2°
C15	C14	C13	H8	74.6°	177.6°
C14	C15	H12	H13	119.8°	119.9°
C15	C14	N16	H14	180.0°	179.8°
C15	C14	N16	H15	60.0°	55.8°
C9	C8	N7	H10	179.2°	180.0°
C12	C13	C14	H7	120.5°	119.9°
C12	C13	C14	H8	120.5°	119.9°
C12	C13	C14	N16	168.0°	62.3°
C13	C12	C11	H3	179.5°	60.8°
C13	C12	C11	H4	59.2°	179.2°
C13	C12	H5	H6	119.9°	120.2°
C12	C13	H7	H8	118.5°	120.1°
C12	C13	C14	H9	72.5°	177.7°
C13	C14	N16	H9	118.8°	120.1°
C14	C13	C12	H5	67.2°	177.5°
C14	C13	C12	H6	172.8°	62.2°
C14	C13	H7	H8	118.5°	120.3°
C13	C14	C15	H12	72.7°	179.2°
C13	C14	C15	H13	167.5°	60.8°
C13	C14	N16	H14	56.3°	60.0°
C13	C14	N16	H15	63.7°	64.0°
N16	C14	C13	H7	71.5°	177.8°
N16	C14	C13	H8	47.5°	57.6°
N16	C14	C15	H12	51.0°	59.3°
N16	C14	C15	H13	68.8°	179.2°
C14	N16	H14	H15	120.0°	124.0°
H2	C8	N7	H10	0.8°	0.1°
H2	C8	C9	H11	0.1°	0.1°
H3	C11	C12	H5	59.4°	59.1°
H3	C11	C12	H6	60.5°	179.2°
H4	C11	C12	H5	179.3°	60.9°
H4	C11	C12	H6	60.8°	59.2°
H5	C12	C13	H7	53.3°	57.6°
H5	C12	C13	H8	172.3°	62.5°
H6	C12	C13	H7	66.7°	177.8°
H6	C12	C13	H8	52.3°	57.7°
H7	C13	C14	H9	48.0°	57.7°
H8	C13	C14	H9	167.0°	62.5°
H9	C14	C15	H12	169.1°	60.8°
H9	C14	C15	H13	49.2°	59.1°
H9	C14	N16	H14	62.5°	60.0°
H9	C14	N16	H15	177.5°	175.9°

Release date:	2017-03-22
Definition date:	2015-10-05
Last modified:	2017-03-17
Release status:	REL
Processing site:	EBI
Derived from:	5E3Y