658

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C3	C2	sing	1.40Å	1.40Å	Aromatic
C3	C4	doub	1.35Å	1.37Å	Aromatic
C1	C2	sing	1.51Å	1.50Å
C15	C4	sing	1.51Å	1.49Å
C2	N2	doub	1.31Å	1.33Å	Aromatic
C4	N1	sing	1.36Å	1.38Å	Aromatic
N2	N1	sing	1.40Å	1.39Å	Aromatic
N1	C5	sing	1.39Å	1.40Å
C5	N4	doub	1.32Å	1.36Å	Aromatic
C5	N3	sing	1.32Å	1.35Å	Aromatic
N4	C8	sing	1.33Å	1.34Å	Aromatic
N3	C6	doub	1.32Å	1.34Å	Aromatic
N5	C8	sing	1.39Å	1.39Å
N5	C9	sing	1.40Å	1.41Å
C8	C7	doub	1.40Å	1.40Å	Aromatic
C6	C7	sing	1.38Å	1.38Å	Aromatic
C9	C14	doub	1.39Å	1.39Å	Aromatic
C9	C10	sing	1.39Å	1.39Å	Aromatic
C14	C13	sing	1.38Å	1.38Å	Aromatic
C10	C11	doub	1.38Å	1.38Å	Aromatic
C13	C12	doub	1.38Å	1.38Å	Aromatic
C11	C12	sing	1.38Å	1.38Å	Aromatic
C12	CL1	sing	1.74Å	1.74Å
C7	H6	sing	1.08Å	1.08Å
C6	H5	sing	1.08Å	1.08Å
C13	H10	sing	1.08Å	1.08Å
N5	H7	sing	0.97Å	1.00Å
C1	H3	sing	1.09Å	1.10Å
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C3	H4	sing	1.08Å	1.08Å
C10	H8	sing	1.08Å	1.08Å
C11	H9	sing	1.08Å	1.08Å
C14	H11	sing	1.08Å	1.08Å
C15	H14	sing	1.09Å	1.10Å
C15	H13	sing	1.09Å	1.10Å
C15	H12	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C3	C4	106.9°	108.0°
C3	C2	C1	128.3°	125.8°
C3	C2	N2	111.4°	108.4°
C2	C3	H4	126.5°	126.0°
C3	C4	C15	129.0°	126.2°
C3	C4	N1	105.5°	107.6°
C4	C3	H4	126.6°	126.0°
C1	C2	N2	120.3°	125.8°
C2	C1	H3	109.5°	109.5°
C2	C1	H1	109.5°	109.4°
C2	C1	H2	109.4°	109.5°
C15	C4	N1	125.5°	126.2°
C4	C15	H14	109.5°	109.5°
C4	C15	H13	109.5°	109.5°
C4	C15	H12	109.5°	109.5°
C2	N2	N1	104.6°	108.3°
C4	N1	N2	111.7°	107.7°
C4	N1	C5	129.6°	126.1°
N2	N1	C5	118.5°	126.1°
N1	C5	N4	117.0°	119.1°
N1	C5	N3	116.4°	119.2°
N4	C5	N3	126.6°	121.7°
C5	N4	C8	115.6°	120.6°
C5	N3	C6	115.2°	121.0°
N4	C8	N5	115.7°	120.5°
N4	C8	C7	122.5°	119.0°
N3	C6	C7	123.7°	119.3°
N3	C6	H5	118.2°	120.4°
C8	N5	C9	131.5°	120.0°
N5	C8	C7	121.8°	120.5°
C8	N5	H7	114.2°	120.0°
N5	C9	C14	121.7°	120.0°
N5	C9	C10	119.0°	120.1°
C9	N5	H7	114.2°	120.0°
C8	C7	C6	116.3°	118.4°
C8	C7	H6	121.9°	120.8°
C6	C7	H6	121.8°	120.8°
C7	C6	H5	118.1°	120.3°
C14	C9	C10	119.2°	119.9°
C9	C14	C13	120.3°	119.9°
C9	C14	H11	119.9°	120.1°
C9	C10	C11	120.5°	119.9°
C9	C10	H8	119.8°	120.0°
C14	C13	C12	119.3°	120.1°
C14	C13	H10	120.3°	120.0°
C13	C14	H11	119.8°	120.0°
C10	C11	C12	119.3°	120.1°
C11	C10	H8	119.8°	120.0°
C10	C11	H9	120.3°	120.0°
C13	C12	C11	121.3°	120.1°
C13	C12	CL1	119.5°	119.9°
C12	C13	H10	120.3°	120.0°
C11	C12	CL1	119.2°	120.0°
C12	C11	H9	120.4°	119.9°
H3	C1	H1	109.5°	109.4°
H3	C1	H2	109.5°	109.4°
H1	C1	H2	109.5°	109.5°
H14	C15	H13	109.4°	109.5°
H14	C15	H12	109.5°	109.4°
H13	C15	H12	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C3	C4	H4	180.0°	180.0°
C3	C2	C1	N2	178.3°	180.0°
C2	C3	C4	C15	178.3°	179.7°
C2	C3	C4	N1	0.5°	0.0°
C3	C2	N2	N1	0.4°	0.0°
C3	C2	C1	H3	178.4°	90.0°
C3	C2	C1	H1	61.6°	30.0°
C3	C2	C1	H2	58.3°	150.0°
C4	C3	C2	C1	177.9°	180.0°
C3	C4	C15	N1	178.5°	179.7°
C4	C3	C2	N2	0.6°	0.0°
C3	C4	N1	N2	0.2°	0.0°
C3	C4	N1	C5	174.1°	180.0°
C3	C4	C15	H14	90.8°	90.3°
C3	C4	C15	H13	149.2°	29.7°
C3	C4	C15	H12	29.2°	149.7°
C1	C2	N2	N1	178.2°	180.0°
C2	C1	H3	H1	120.0°	120.0°
C2	C1	H3	H2	120.0°	120.0°
C2	C1	H1	H2	120.0°	120.0°
C1	C2	C3	H4	2.1°	0.0°
C15	C4	N1	N2	178.6°	179.7°
C15	C4	N1	C5	4.6°	0.3°
C15	C4	C3	H4	1.8°	0.3°
C4	C15	H14	H13	120.0°	120.0°
C4	C15	H14	H12	120.0°	120.0°
C4	C15	H13	H12	120.0°	120.0°
C2	N2	N1	C4	0.1°	0.0°
C2	N2	N1	C5	174.5°	179.9°
N2	C2	C1	H3	0.0°	90.0°
N2	C2	C1	H1	120.0°	150.1°
N2	C2	C1	H2	120.0°	30.0°
N2	C2	C3	H4	179.4°	180.0°
C4	N1	N2	C5	174.7°	180.0°
C4	N1	C5	N4	9.7°	180.0°
C4	N1	C5	N3	167.8°	0.0°
N1	C4	C3	H4	179.5°	180.0°
N1	C4	C15	H14	90.7°	90.0°
N1	C4	C15	H13	29.3°	150.0°
N1	C4	C15	H12	149.3°	30.0°
N2	N1	C5	N4	176.7°	0.0°
N2	N1	C5	N3	5.8°	180.0°
N1	C5	N4	N3	177.2°	180.0°
N1	C5	N4	C8	173.8°	180.0°
N1	C5	N3	C6	174.2°	180.0°
N4	C5	N3	C6	3.0°	0.0°
C5	N4	C8	N5	176.1°	180.0°
C5	N4	C8	C7	1.0°	0.0°
N3	C5	N4	C8	3.4°	0.0°
C5	N3	C6	C7	0.4°	0.0°
C5	N3	C6	H5	179.6°	180.0°
N4	C8	N5	C7	177.1°	180.0°
N4	C8	N5	C9	176.2°	5.8°
N4	C8	C7	C6	1.3°	0.0°
N4	C8	C7	H6	178.7°	179.9°
N4	C8	N5	H7	3.8°	174.3°
N3	C6	C7	C8	1.6°	0.1°
N3	C6	C7	H5	180.0°	180.0°
N3	C6	C7	H6	178.4°	180.0°
C8	N5	C9	H7	180.0°	179.9°
N5	C8	C7	C6	178.2°	180.0°
C8	N5	C9	C14	45.6°	32.8°
C8	N5	C9	C10	137.3°	146.9°
N5	C8	C7	H6	1.8°	0.1°
C9	N5	C8	C7	1.0°	174.3°
N5	C9	C14	C10	177.1°	179.7°
N5	C9	C14	C13	178.2°	179.7°
N5	C9	C10	C11	175.7°	179.7°
N5	C9	C10	H8	4.4°	0.3°
N5	C9	C14	H11	1.8°	0.3°
C8	C7	C6	H6	180.0°	179.9°
C8	C7	C6	H5	178.4°	179.9°
C7	C8	N5	H7	179.1°	5.7°
C9	C14	C13	H11	180.0°	180.0°
C14	C9	C10	C11	1.6°	0.0°
C9	C14	C13	C12	3.0°	0.0°
C9	C14	C13	H10	176.9°	180.0°
C14	C9	N5	H7	134.4°	147.2°
C14	C9	C10	H8	178.4°	180.0°
C10	C9	C14	C13	1.1°	0.0°
C9	C10	C11	H8	180.0°	180.0°
C9	C10	C11	C12	2.2°	0.0°
C10	C9	N5	H7	42.8°	33.1°
C9	C10	C11	H9	177.9°	180.0°
C10	C9	C14	H11	179.0°	180.0°
C14	C13	C12	H10	180.0°	180.0°
C14	C13	C12	C11	2.4°	0.0°
C14	C13	C12	CL1	175.8°	180.0°
C10	C11	C12	C13	0.2°	0.0°
C10	C11	C12	H9	180.0°	180.0°
C10	C11	C12	CL1	178.4°	180.0°
C13	C12	C11	CL1	178.2°	180.0°
C13	C12	C11	H9	179.9°	180.0°
C12	C13	C14	H11	177.0°	180.0°
C11	C12	C13	H10	177.6°	180.0°
C12	C11	C10	H8	177.8°	180.0°
CL1	C12	C13	H10	4.3°	0.0°
CL1	C12	C11	H9	1.7°	0.0°
H6	C7	C6	H5	1.6°	0.0°
H10	C13	C14	H11	3.0°	0.0°
H3	C1	H1	H2	120.0°	120.0°
H8	C10	C11	H9	2.2°	0.0°
H14	C15	H13	H12	120.0°	120.0°

Release date:	2018-03-07
Definition date:	2016-01-26
Last modified:	2018-03-02
Release status:	REL
Processing site:	RCSB
Derived from:	5HOM