QME

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C15	C14	doub	1.39Å	1.38Å	Aromatic
C15	C12	sing	1.38Å	1.37Å	Aromatic
C14	C11	sing	1.37Å	1.36Å	Aromatic
C12	C8	doub	1.39Å	1.39Å	Aromatic
C11	C7	doub	1.40Å	1.39Å	Aromatic
C8	C7	sing	1.41Å	1.41Å	Aromatic
C8	N4	sing	1.38Å	1.38Å	Aromatic
C7	C3	sing	1.46Å	1.46Å	Aromatic
N4	C1	sing	1.37Å	1.37Å	Aromatic
C3	C1	doub	1.34Å	1.34Å	Aromatic
C1	C2	sing	1.51Å	1.50Å
C2	C5	sing	1.53Å	1.52Å
C2	N6	sing	1.47Å	1.46Å
C5	C9	sing	1.53Å	1.53Å
N6	C10	sing	1.47Å	1.47Å
C9	C13	sing	1.53Å	1.54Å
C10	C13	sing	1.53Å	1.53Å
C5	H1	sing	1.09Å	1.10Å
C5	H2	sing	1.09Å	1.10Å
C10	H3	sing	1.09Å	1.10Å
C10	H4	sing	1.09Å	1.10Å
C13	H5	sing	1.09Å	1.10Å
C13	H6	sing	1.09Å	1.10Å
C15	H7	sing	1.08Å	1.08Å
C11	H8	sing	1.08Å	1.08Å
C12	H9	sing	1.08Å	1.08Å
C14	H10	sing	1.08Å	1.08Å
C2	H11	sing	1.09Å	1.10Å
C3	H12	sing	1.08Å	1.08Å
C9	H13	sing	1.09Å	1.10Å
C9	H14	sing	1.09Å	1.10Å
N4	H15	sing	0.97Å	1.00Å
N6	H16	sing	1.01Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C14	C15	C12	121.6°	120.7°
C15	C14	C11	120.2°	120.5°
C14	C15	H7	119.2°	119.6°
C15	C14	H10	119.9°	119.7°
C15	C12	C8	119.4°	119.8°
C12	C15	H7	119.2°	119.7°
C15	C12	H9	120.3°	120.1°
C14	C11	C7	119.4°	119.8°
C14	C11	H8	120.3°	120.1°
C11	C14	H10	119.9°	119.8°
C12	C8	C7	118.8°	119.3°
C12	C8	N4	133.7°	133.5°
C8	C12	H9	120.3°	120.1°
C11	C7	C8	120.6°	119.9°
C11	C7	C3	133.5°	134.0°
C7	C11	H8	120.3°	120.2°
C7	C8	N4	107.5°	107.1°
C8	C7	C3	105.9°	106.0°
C8	N4	C1	109.0°	109.9°
C8	N4	H15	125.5°	125.0°
C7	C3	C1	107.2°	107.0°
C7	C3	H12	126.4°	126.5°
N4	C1	C3	110.4°	109.9°
N4	C1	C2	126.7°	125.1°
C1	N4	H15	125.5°	125.1°
C3	C1	C2	122.8°	125.0°
C1	C3	H12	126.4°	126.5°
C1	C2	C5	113.9°	109.4°
C1	C2	N6	112.8°	109.5°
C1	C2	H11	106.4°	109.5°
C5	C2	N6	110.0°	109.5°
C2	C5	C9	107.0°	109.3°
C2	C5	H1	110.1°	109.5°
C2	C5	H2	110.1°	109.6°
C5	C2	H11	106.2°	109.4°
C2	N6	C10	109.1°	111.2°
N6	C2	H11	106.9°	109.4°
C2	N6	H16	109.6°	111.0°
C5	C9	C13	110.4°	109.1°
C9	C5	H1	110.1°	109.5°
C9	C5	H2	110.1°	109.5°
C5	C9	H13	109.3°	109.5°
C5	C9	H14	109.2°	109.5°
N6	C10	C13	109.8°	109.5°
N6	C10	H3	109.4°	109.5°
N6	C10	H4	109.4°	109.4°
C10	N6	H16	109.6°	111.1°
C9	C13	C10	111.3°	109.3°
C9	C13	H5	109.0°	109.6°
C9	C13	H6	109.0°	109.5°
C13	C9	H13	109.2°	109.5°
C13	C9	H14	109.3°	109.5°
C13	C10	H3	109.4°	109.5°
C13	C10	H4	109.4°	109.5°
C10	C13	H5	109.0°	109.5°
C10	C13	H6	109.0°	109.5°
H1	C5	H2	109.5°	109.5°
H3	C10	H4	109.4°	109.5°
H5	C13	H6	109.5°	109.5°
H13	C9	H14	109.5°	109.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C14	C15	C12	H7	180.0°	179.9°
C15	C14	C11	H10	180.0°	179.9°
C14	C15	C12	C8	1.0°	0.1°
C15	C14	C11	C7	1.7°	0.2°
C15	C14	C11	H8	178.3°	179.9°
C14	C15	C12	H9	179.0°	180.0°
C12	C15	C14	C11	2.0°	0.1°
C15	C12	C8	H9	180.0°	179.9°
C15	C12	C8	C7	0.1°	0.1°
C15	C12	C8	N4	179.0°	180.0°
C12	C15	C14	H10	178.0°	180.0°
C14	C11	C7	H8	180.0°	180.0°
C14	C11	C7	C8	0.6°	0.3°
C14	C11	C7	C3	179.0°	180.0°
C11	C14	C15	H7	178.0°	180.0°
C12	C8	C7	C11	0.3°	0.3°
C12	C8	C7	N4	179.1°	179.9°
C12	C8	C7	C3	180.0°	179.9°
C12	C8	N4	C1	179.1°	179.9°
C8	C12	C15	H7	179.0°	180.0°
C12	C8	N4	H15	1.0°	0.0°
C11	C7	C8	C3	179.7°	179.8°
C11	C7	C8	N4	179.5°	179.8°
C11	C7	C3	C1	179.1°	179.7°
C7	C11	C14	H10	178.3°	179.8°
C11	C7	C3	H12	0.9°	0.2°
C7	C8	N4	C1	0.1°	0.0°
C8	C7	C3	C1	1.3°	0.0°
C8	C7	C11	H8	179.4°	179.7°
C7	C8	C12	H9	179.9°	179.8°
C8	C7	C3	H12	178.8°	179.9°
C7	C8	N4	H15	179.9°	180.0°
N4	C8	C7	C3	0.8°	0.0°
C8	N4	C1	H15	180.0°	180.0°
C8	N4	C1	C3	0.7°	0.0°
C8	N4	C1	C2	177.4°	180.0°
N4	C8	C12	H9	1.0°	0.1°
C7	C3	C1	N4	1.2°	0.0°
C7	C3	C1	H12	180.0°	179.9°
C7	C3	C1	C2	178.0°	180.0°
C3	C7	C11	H8	1.0°	0.0°
N4	C1	C3	C2	176.8°	180.0°
N4	C1	C2	C5	80.6°	65.0°
N4	C1	C2	N6	45.8°	55.0°
N4	C1	C2	H11	162.7°	175.0°
N4	C1	C3	H12	178.8°	179.9°
C3	C1	C2	C5	103.1°	115.0°
C3	C1	C2	N6	130.5°	125.0°
C3	C1	C2	H11	13.6°	5.0°
C3	C1	N4	H15	179.3°	179.9°
C1	C2	C5	N6	127.8°	120.0°
C1	C2	C5	H11	116.8°	120.0°
C1	C2	N6	H11	116.6°	120.1°
C1	C2	C5	C9	168.2°	179.2°
C1	C2	N6	C10	164.1°	178.3°
C1	C2	C5	H1	48.6°	60.9°
C1	C2	C5	H2	72.1°	59.2°
C2	C1	C3	H12	2.0°	0.1°
C2	C1	N4	H15	2.6°	0.0°
C1	C2	N6	H16	75.9°	57.6°
C5	C2	N6	H11	114.9°	120.0°
C2	C5	C9	H1	119.6°	119.9°
C2	C5	C9	H2	119.6°	120.0°
C5	C2	N6	C10	67.4°	61.8°
C2	C5	C9	C13	56.0°	57.7°
C2	C5	H1	H2	121.1°	120.2°
C2	C5	C9	H13	64.1°	62.2°
C2	C5	C9	H14	176.2°	177.6°
C5	C2	N6	H16	52.5°	62.4°
N6	C2	C5	C9	63.9°	59.2°
C2	N6	C10	H16	119.9°	124.1°
C2	N6	C10	C13	61.2°	61.8°
N6	C2	C5	H1	176.5°	179.1°
N6	C2	C5	H2	55.7°	60.8°
C2	N6	C10	H3	178.7°	58.3°
C2	N6	C10	H4	58.8°	178.2°
C5	C9	C13	H13	120.1°	119.9°
C5	C9	C13	H14	120.1°	119.9°
C5	C9	C13	C10	52.9°	57.7°
C9	C5	H1	H2	121.2°	120.0°
C5	C9	C13	H5	173.2°	62.3°
C5	C9	C13	H6	67.3°	177.6°
C9	C5	C2	H11	51.4°	60.8°
C5	C9	H13	H14	119.6°	120.2°
N6	C10	C13	C9	54.6°	59.2°
N6	C10	C13	H3	120.1°	120.0°
N6	C10	C13	H4	120.1°	120.0°
N6	C10	H3	H4	119.8°	119.9°
N6	C10	C13	H5	174.9°	60.8°
N6	C10	C13	H6	65.6°	179.2°
C10	N6	C2	H11	47.5°	58.2°
C9	C13	C10	H5	120.3°	120.0°
C9	C13	C10	H6	120.2°	119.9°
C13	C9	C5	H1	175.7°	177.6°
C13	C9	C5	H2	63.6°	62.3°
C9	C13	C10	H3	174.7°	60.8°
C9	C13	C10	H4	65.4°	179.2°
C9	C13	H5	H6	119.2°	120.1°
C13	C9	H13	H14	119.6°	120.2°
C13	C10	H3	H4	119.8°	120.0°
C10	C13	H5	H6	119.2°	120.1°
C10	C13	C9	H13	67.2°	62.2°
C10	C13	C9	H14	173.1°	177.6°
C13	C10	N6	H16	58.7°	62.3°
H1	C5	C2	H11	68.2°	59.2°
H1	C5	C9	H13	55.5°	57.7°
H1	C5	C9	H14	64.2°	62.5°
H2	C5	C2	H11	171.1°	179.3°
H2	C5	C9	H13	176.3°	177.8°
H2	C5	C9	H14	56.6°	57.6°
H3	C10	C13	H5	65.0°	179.2°
H3	C10	C13	H6	54.5°	59.2°
H3	C10	N6	H16	61.4°	177.6°
H4	C10	C13	H5	54.8°	59.2°
H4	C10	C13	H6	174.3°	60.9°
H4	C10	N6	H16	178.8°	57.6°
H5	C13	C9	H13	53.1°	177.8°
H5	C13	C9	H14	66.6°	57.6°
H6	C13	C9	H13	172.6°	57.7°
H6	C13	C9	H14	52.8°	62.5°
H7	C15	C12	H9	1.0°	0.1°
H7	C15	C14	H10	2.0°	0.1°
H8	C11	C14	H10	1.7°	0.2°
H11	C2	N6	H16	167.4°	177.6°

Release date:	2020-08-19
Definition date:	2020-06-30
Last modified:	2020-08-14
Release status:	REL
Processing site:	PDBE
Derived from:	6ZLI