A54

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.38Å	1.38Å	Aromatic
C1	C6	doub	1.38Å	1.38Å	Aromatic
C2	C3	doub	1.38Å	1.37Å	Aromatic
C3	C4	sing	1.38Å	1.38Å	Aromatic
C4	C5	doub	1.38Å	1.38Å	Aromatic
C4	C7	sing	1.51Å	1.50Å
C5	C6	sing	1.38Å	1.38Å	Aromatic
C7	C8	sing	1.53Å	1.52Å
C7	O11	sing	1.43Å	1.44Å
C8	C9	sing	1.53Å	1.52Å
C9	N10	sing	1.47Å	1.46Å
O11	C12	sing	1.36Å	1.41Å
C12	C13	sing	1.38Å	1.39Å	Aromatic
C12	C17	doub	1.40Å	1.38Å	Aromatic
C13	C14	doub	1.38Å	1.38Å	Aromatic
C14	C15	sing	1.39Å	1.38Å	Aromatic
C14	CL2	sing	1.74Å	1.71Å
C15	C16	doub	1.38Å	1.38Å	Aromatic
C16	C17	sing	1.40Å	1.38Å	Aromatic
C17	C18	sing	1.43Å	1.43Å
C18	N19	trip	1.14Å	1.16Å
C1	H1	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C3	H3	sing	1.08Å	1.08Å
C5	H5	sing	1.08Å	1.08Å
C7	H7	sing	1.09Å	1.10Å
C8	H81C	sing	1.09Å	1.10Å
C8	H82C	sing	1.09Å	1.10Å
C9	H91C	sing	1.09Å	1.10Å
C9	H92C	sing	1.09Å	1.10Å
N10	H101	sing	1.01Å	1.00Å
N10	H102	sing	1.01Å	1.00Å
C13	H13	sing	1.08Å	1.08Å
C15	H15	sing	1.08Å	1.08Å
C16	H16	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	121.2°	120.0°
C1	C2	C3	119.6°	120.0°
C2	C1	H1	119.4°	120.0°
C1	C2	H2	120.2°	120.0°
C1	C6	C5	118.7°	120.0°
C6	C1	H1	119.4°	120.0°
C1	C6	H6	120.6°	120.0°
C2	C3	C4	119.8°	120.0°
C3	C2	H2	120.2°	120.0°
C2	C3	H3	120.1°	120.0°
C3	C4	C5	119.9°	120.0°
C3	C4	C7	121.6°	120.0°
C4	C3	H3	120.1°	120.0°
C5	C4	C7	118.5°	120.0°
C4	C5	C6	120.6°	120.0°
C4	C5	H5	119.7°	120.0°
C4	C7	C8	110.4°	109.4°
C4	C7	O11	115.5°	109.5°
C4	C7	H7	104.0°	109.5°
C5	C6	H6	120.6°	120.0°
C6	C5	H5	119.7°	120.0°
C8	C7	O11	107.9°	109.5°
C7	C8	C9	112.6°	109.5°
C8	C7	H7	112.2°	109.5°
C7	C8	H81C	108.5°	109.5°
C7	C8	H82C	107.7°	109.5°
C7	O11	C12	117.9°	117.0°
O11	C7	H7	106.8°	109.5°
C8	C9	N10	110.0°	109.5°
C9	C8	H81C	108.4°	109.4°
C9	C8	H82C	107.7°	109.5°
C8	C9	H91C	109.3°	109.5°
C8	C9	H92C	109.2°	109.4°
N10	C9	H91C	109.3°	109.5°
N10	C9	H92C	109.2°	109.5°
C9	N10	H101	109.5°	111.0°
C9	N10	H102	109.5°	111.0°
O11	C12	C13	126.4°	120.2°
O11	C12	C17	114.4°	120.1°
C13	C12	C17	119.2°	119.7°
C12	C13	C14	119.2°	120.1°
C12	C13	H13	120.4°	120.0°
C12	C17	C16	121.1°	119.6°
C12	C17	C18	119.2°	120.2°
C13	C14	C15	121.8°	120.3°
C13	C14	CL2	120.1°	119.9°
C14	C13	H13	120.4°	119.9°
C15	C14	CL2	118.1°	119.8°
C14	C15	C16	118.8°	120.3°
C14	C15	H15	120.6°	119.9°
C15	C16	C17	119.9°	119.9°
C16	C15	H15	120.6°	119.9°
C15	C16	H16	120.1°	120.0°
C16	C17	C18	119.6°	120.1°
C17	C16	H16	120.0°	120.1°
C17	C18	N19	178.5°	179.9°
H81C	C8	H82C	112.0°	109.5°
H91C	C9	H92C	109.9°	109.4°
H101	N10	H102	109.4°	111.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	H1	180.0°	179.7°
C1	C2	C3	H2	180.0°	180.0°
C1	C2	C3	C4	1.1°	0.0°
C2	C1	C6	C5	0.2°	0.0°
C2	C1	C6	H6	179.8°	180.0°
C1	C2	C3	H3	178.9°	180.0°
C6	C1	C2	C3	0.8°	0.0°
C1	C6	C5	C4	0.9°	0.0°
C1	C6	C5	H6	180.0°	180.0°
C6	C1	C2	H2	179.2°	180.0°
C1	C6	C5	H5	179.1°	180.0°
C2	C3	C4	H3	180.0°	180.0°
C2	C3	C4	C5	0.4°	0.0°
C2	C3	C4	C7	179.9°	179.9°
C3	C2	C1	H1	179.2°	179.7°
C3	C4	C5	C7	179.8°	179.9°
C3	C4	C5	C6	0.7°	0.0°
C3	C4	C7	C8	65.2°	100.0°
C3	C4	C7	O11	57.4°	140.0°
C4	C3	C2	H2	178.9°	180.0°
C3	C4	C5	H5	179.3°	180.0°
C3	C4	C7	H7	174.1°	19.9°
C4	C5	C6	H5	180.0°	180.0°
C5	C4	C7	C8	115.0°	80.1°
C5	C4	C7	O11	122.3°	39.9°
C4	C5	C6	H6	179.1°	180.0°
C5	C4	C3	H3	179.6°	180.0°
C5	C4	C7	H7	5.6°	160.0°
C7	C4	C5	C6	179.1°	179.9°
C4	C7	C8	O11	127.0°	120.0°
C4	C7	C8	H7	115.6°	120.0°
C4	C7	O11	H7	115.1°	120.1°
C4	C7	C8	C9	68.8°	175.0°
C4	C7	O11	C12	56.8°	140.6°
C7	C4	C3	H3	0.1°	0.1°
C7	C4	C5	H5	0.9°	0.1°
C4	C7	C8	H81C	51.2°	55.0°
C4	C7	C8	H82C	172.6°	65.0°
C5	C6	C1	H1	179.8°	179.7°
C8	C7	O11	H7	120.9°	120.0°
C7	C8	C9	H81C	120.0°	120.0°
C7	C8	C9	H82C	118.6°	120.0°
C7	C8	C9	N10	148.5°	180.0°
C8	C7	O11	C12	179.1°	99.4°
C7	C8	H81C	H82C	118.7°	120.1°
C7	C8	C9	H91C	91.5°	60.0°
C7	C8	C9	H92C	28.7°	60.0°
O11	C7	C8	C9	164.2°	65.0°
C7	O11	C12	C13	22.0°	5.7°
C7	O11	C12	C17	158.0°	174.6°
O11	C7	C8	H81C	75.8°	175.1°
O11	C7	C8	H82C	45.5°	55.0°
C8	C9	N10	H91C	120.0°	120.0°
C8	C9	N10	H92C	119.8°	120.0°
C9	C8	C7	H7	46.8°	55.0°
C9	C8	H81C	H82C	118.7°	120.0°
C8	C9	H91C	H92C	119.8°	119.9°
C8	C9	N10	H101	175.5°	56.0°
C8	C9	N10	H102	55.5°	180.0°
N10	C9	C8	H81C	28.5°	60.0°
N10	C9	C8	H82C	92.9°	60.0°
N10	C9	H91C	H92C	119.8°	120.0°
C9	N10	H101	H102	120.0°	123.9°
O11	C12	C13	C17	179.9°	179.7°
O11	C12	C13	C14	176.8°	180.0°
O11	C12	C17	C16	177.3°	179.8°
O11	C12	C17	C18	0.1°	0.0°
C12	O11	C7	H7	58.3°	20.6°
O11	C12	C13	H13	3.2°	0.1°
C12	C13	C14	H13	180.0°	179.9°
C12	C13	C14	C15	2.0°	0.0°
C12	C13	C14	CL2	179.8°	179.9°
C13	C12	C17	C16	2.8°	0.6°
C13	C12	C17	C18	180.0°	179.7°
C17	C12	C13	C14	3.3°	0.3°
C12	C17	C16	C15	0.8°	0.5°
C12	C17	C16	C18	177.2°	179.7°
C12	C17	C18	N19	17.7°	10.5°
C17	C12	C13	H13	176.7°	179.8°
C12	C17	C16	H16	179.2°	179.7°
C13	C14	C15	CL2	178.3°	180.0°
C13	C14	C15	C16	0.0°	0.0°
C13	C14	C15	H15	180.0°	180.0°
C14	C15	C16	H15	180.0°	180.0°
C14	C15	C16	C17	0.6°	0.3°
C15	C14	C13	H13	178.1°	179.9°
C14	C15	C16	H16	179.3°	180.0°
CL2	C14	C15	C16	178.3°	180.0°
CL2	C14	C13	H13	0.2°	0.0°
CL2	C14	C15	H15	1.8°	0.1°
C15	C16	C17	H16	180.0°	179.8°
C15	C16	C17	C18	178.0°	179.7°
C16	C17	C18	N19	159.6°	169.7°
C17	C16	C15	H15	179.4°	179.7°
C18	C17	C16	H16	2.0°	0.0°
H1	C1	C2	H2	0.8°	0.3°
H1	C1	C6	H6	0.2°	0.3°
H2	C2	C3	H3	1.1°	0.0°
H6	C6	C5	H5	0.9°	0.0°
H7	C7	C8	H81C	166.8°	65.0°
H7	C7	C8	H82C	71.9°	175.0°
H81C	C8	C9	H91C	148.4°	179.9°
H81C	C8	C9	H92C	91.4°	60.0°
H82C	C8	C9	H91C	27.1°	60.1°
H82C	C8	C9	H92C	147.3°	180.0°
H91C	C9	N10	H101	64.5°	64.0°
H91C	C9	N10	H102	175.5°	60.0°
H92C	C9	N10	H101	55.7°	176.0°
H92C	C9	N10	H102	64.3°	60.0°
H15	C15	C16	H16	0.7°	0.1°

Definition date:	2010-12-19
Last modified:	2020-06-17
Release status:	REL
Processing site:	EBI
Derived from:	2Y37