22C

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C21	N12	sing	1.47Å	1.44Å
C21	C20	sing	1.53Å	1.49Å
N12	C13	sing	1.47Å	1.43Å
N12	C11	sing	1.35Å	1.49Å
C13	C14	sing	1.53Å	1.50Å
C10	C11	sing	1.51Å	1.50Å
C10	O09	sing	1.43Å	1.44Å
C11	O22	doub	1.21Å	1.24Å
C06	C07	doub	1.38Å	1.40Å	Aromatic
C06	C04	sing	1.38Å	1.40Å	Aromatic
C07	C08	sing	1.39Å	1.36Å	Aromatic
C20	N15	sing	1.47Å	1.45Å
C18	C17	sing	1.53Å	1.52Å
N15	C14	sing	1.47Å	1.45Å
N15	C16	sing	1.35Å	1.45Å
O19	C16	doub	1.21Å	1.24Å
C16	C17	sing	1.51Å	1.52Å
CL2	C04	sing	1.74Å	1.75Å
C04	C03	doub	1.38Å	1.38Å	Aromatic
C08	O09	sing	1.36Å	1.37Å
C08	C02	doub	1.39Å	1.41Å	Aromatic
C03	C02	sing	1.38Å	1.39Å	Aromatic
C02	CL1	sing	1.74Å	1.72Å
C10	H1	sing	1.09Å	1.10Å
C10	H2	sing	1.09Å	1.10Å
C13	H3	sing	1.09Å	1.10Å
C13	H4	sing	1.09Å	1.10Å
C17	H5	sing	1.09Å	1.10Å
C17	H6	sing	1.09Å	1.10Å
C20	H7	sing	1.09Å	1.10Å
C20	H8	sing	1.09Å	1.10Å
C21	H9	sing	1.09Å	1.10Å
C21	H10	sing	1.09Å	1.10Å
C03	H11	sing	1.08Å	1.08Å
C06	H12	sing	1.08Å	1.08Å
C07	H13	sing	1.08Å	1.08Å
C14	H14	sing	1.09Å	1.10Å
C14	H15	sing	1.09Å	1.10Å
C18	H16	sing	1.09Å	1.10Å
C18	H17	sing	1.09Å	1.10Å
C18	H18	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N12	C21	C20	108.5°	108.6°
C21	N12	C13	112.3°	118.8°
C21	N12	C11	124.8°	120.6°
N12	C21	H9	109.7°	109.6°
N12	C21	H10	109.7°	109.6°
C21	C20	N15	112.7°	108.4°
C21	C20	H7	108.7°	110.2°
C21	C20	H8	108.7°	109.4°
C20	C21	H9	109.7°	109.6°
C20	C21	H10	109.7°	109.6°
C13	N12	C11	122.9°	120.6°
N12	C13	C14	111.8°	108.7°
N12	C13	H3	108.9°	109.6°
N12	C13	H4	108.9°	109.6°
N12	C11	C10	119.9°	120.0°
N12	C11	O22	120.7°	120.0°
C13	C14	N15	114.9°	108.7°
C14	C13	H3	108.9°	109.6°
C14	C13	H4	108.9°	109.6°
C13	C14	H14	108.1°	109.6°
C13	C14	H15	108.1°	109.6°
C11	C10	O09	112.2°	109.5°
C10	C11	O22	119.4°	120.0°
C11	C10	H1	108.8°	109.5°
C11	C10	H2	108.8°	109.5°
C10	O09	C08	119.9°	117.0°
O09	C10	H1	108.8°	109.5°
O09	C10	H2	108.8°	109.4°
C07	C06	C04	120.6°	120.0°
C06	C07	C08	119.3°	120.0°
C07	C06	H12	119.7°	120.0°
C06	C07	H13	120.3°	120.0°
C06	C04	CL2	119.1°	119.9°
C06	C04	C03	120.3°	120.1°
C04	C06	H12	119.7°	120.0°
C07	C08	O09	120.4°	120.1°
C07	C08	C02	120.4°	119.9°
C08	C07	H13	120.3°	120.0°
C20	N15	C14	117.3°	118.6°
C20	N15	C16	122.5°	120.6°
N15	C20	H7	108.6°	109.6°
N15	C20	H8	108.6°	109.6°
C18	C17	C16	118.1°	109.5°
C18	C17	H5	107.3°	109.5°
C18	C17	H6	107.3°	109.5°
C17	C18	H16	109.5°	109.5°
C17	C18	H17	109.5°	109.4°
C17	C18	H18	109.4°	109.5°
C14	N15	C16	120.2°	120.8°
N15	C14	H14	108.1°	109.6°
N15	C14	H15	108.1°	109.7°
N15	C16	O19	118.3°	120.0°
N15	C16	C17	121.4°	120.0°
O19	C16	C17	120.3°	120.0°
C16	C17	H5	107.3°	109.5°
C16	C17	H6	107.3°	109.4°
CL2	C04	C03	120.6°	120.0°
C04	C03	C02	119.0°	120.1°
C04	C03	H11	120.5°	120.0°
O09	C08	C02	119.2°	120.0°
C08	C02	C03	120.4°	119.9°
C08	C02	CL1	119.0°	120.0°
C03	C02	CL1	120.6°	120.0°
C02	C03	H11	120.5°	120.0°
H1	C10	H2	109.4°	109.4°
H3	C13	H4	109.4°	109.7°
H5	C17	H6	109.5°	109.5°
H7	C20	H8	109.5°	109.6°
H9	C21	H10	109.5°	109.8°
H14	C14	H15	109.4°	109.6°
H16	C18	H17	109.5°	109.4°
H16	C18	H18	109.5°	109.5°
H17	C18	H18	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N12	C21	C20	H9	119.9°	119.7°
N12	C21	C20	H10	119.8°	119.7°
C21	N12	C13	C11	179.9°	179.7°
C21	N12	C13	C14	56.9°	55.0°
C21	N12	C11	C10	0.8°	0.3°
C21	N12	C11	O22	179.1°	179.8°
N12	C21	C20	N15	54.3°	49.8°
C21	N12	C13	H3	177.3°	64.8°
C21	N12	C13	H4	63.5°	174.7°
N12	C21	C20	H7	174.8°	70.1°
N12	C21	C20	H8	66.2°	169.3°
N12	C21	H9	H10	120.5°	120.4°
C20	C21	N12	C13	63.9°	55.2°
C20	C21	N12	C11	116.0°	124.5°
C21	C20	N15	H7	120.5°	120.3°
C21	C20	N15	H8	120.5°	119.4°
C21	C20	N15	C14	40.9°	55.8°
C21	C20	N15	C16	142.9°	124.8°
C21	C20	H7	H8	118.5°	120.4°
C20	C21	H9	H10	120.4°	120.4°
N12	C13	C14	H3	120.4°	119.7°
N12	C13	C14	H4	120.4°	119.8°
C13	N12	C11	C10	179.1°	180.0°
C13	N12	C11	O22	0.8°	0.1°
N12	C13	C14	N15	40.2°	49.4°
N12	C13	H3	H4	118.9°	120.4°
C13	N12	C21	H9	56.0°	174.9°
C13	N12	C21	H10	176.3°	64.5°
N12	C13	C14	H14	80.6°	169.1°
N12	C13	C14	H15	161.1°	70.5°
C11	N12	C13	C14	123.0°	124.7°
N12	C11	C10	O22	178.3°	179.9°
N12	C11	C10	O09	65.9°	180.0°
N12	C11	C10	H1	54.6°	60.0°
N12	C11	C10	H2	173.7°	60.0°
C11	N12	C13	H3	2.6°	115.5°
C11	N12	C13	H4	116.6°	5.0°
C11	N12	C21	H9	124.2°	4.8°
C11	N12	C21	H10	3.8°	115.8°
C13	C14	N15	C20	33.6°	55.6°
C13	C14	N15	H14	120.8°	119.8°
C13	C14	N15	H15	120.8°	119.8°
C13	C14	N15	C16	150.2°	124.9°
C14	C13	H3	H4	118.9°	120.4°
C13	C14	H14	H15	117.5°	120.3°
C11	C10	O09	H1	120.4°	120.0°
C11	C10	O09	H2	120.4°	120.0°
C11	C10	O09	C08	167.2°	180.0°
C11	C10	H1	H2	118.8°	120.0°
O09	C10	C11	O22	112.5°	0.0°
C10	O09	C08	C07	8.6°	0.1°
C10	O09	C08	C02	172.1°	179.5°
O09	C10	H1	H2	118.7°	119.9°
O22	C11	C10	H1	127.1°	120.1°
O22	C11	C10	H2	7.9°	120.0°
C07	C06	C04	H12	180.0°	179.8°
C06	C07	C08	H13	180.0°	179.8°
C07	C06	C04	CL2	179.1°	179.9°
C07	C06	C04	C03	0.0°	0.0°
C06	C07	C08	O09	179.4°	180.0°
C06	C07	C08	C02	0.0°	0.5°
C04	C06	C07	C08	0.1°	0.2°
C06	C04	CL2	C03	179.1°	180.0°
C06	C04	C03	C02	0.2°	0.0°
C06	C04	C03	H11	179.8°	180.0°
C04	C06	C07	H13	179.9°	180.0°
C07	C08	O09	C02	179.3°	179.5°
C07	C08	C02	C03	0.1°	0.5°
C07	C08	C02	CL1	179.0°	179.8°
C08	C07	C06	H12	179.9°	179.9°
C20	N15	C14	C16	176.2°	179.5°
C20	N15	C16	O19	1.2°	0.0°
C20	N15	C16	C17	178.0°	180.0°
N15	C20	H7	H8	118.5°	120.3°
N15	C20	C21	H9	65.5°	169.5°
N15	C20	C21	H10	174.2°	69.9°
C20	N15	C14	H14	87.2°	175.4°
C20	N15	C14	H15	154.4°	64.2°
C18	C17	C16	N15	142.5°	180.0°
C18	C17	C16	O19	38.3°	0.0°
C18	C17	C16	H5	121.2°	120.0°
C18	C17	C16	H6	121.3°	120.0°
C18	C17	H5	H6	116.1°	120.0°
C17	C18	H16	H17	120.0°	120.0°
C17	C18	H16	H18	120.0°	120.0°
C17	C18	H17	H18	120.0°	120.0°
C14	N15	C16	O19	177.3°	179.4°
C14	N15	C16	C17	1.9°	0.5°
N15	C14	C13	H3	160.6°	70.3°
N15	C14	C13	H4	80.1°	169.2°
C14	N15	C20	H7	161.4°	64.5°
C14	N15	C20	H8	79.6°	175.1°
N15	C14	H14	H15	117.5°	120.5°
N15	C16	O19	C17	179.2°	180.0°
N15	C16	C17	H5	21.3°	60.0°
N15	C16	C17	H6	96.3°	60.0°
C16	N15	C20	H7	22.4°	115.0°
C16	N15	C20	H8	96.6°	5.4°
C16	N15	C14	H14	89.0°	5.1°
C16	N15	C14	H15	29.4°	115.2°
O19	C16	C17	H5	159.6°	120.0°
O19	C16	C17	H6	82.9°	120.0°
C16	C17	H5	H6	116.1°	120.0°
C16	C17	C18	H16	180.0°	60.0°
C16	C17	C18	H17	60.0°	180.0°
C16	C17	C18	H18	60.0°	60.0°
CL2	C04	C03	C02	178.9°	180.0°
CL2	C04	C03	H11	1.1°	0.0°
CL2	C04	C06	H12	0.9°	0.3°
C04	C03	C02	C08	0.2°	0.2°
C04	C03	C02	H11	180.0°	180.0°
C04	C03	C02	CL1	179.1°	180.0°
C03	C04	C06	H12	180.0°	179.7°
O09	C08	C02	C03	179.2°	180.0°
O09	C08	C02	CL1	0.3°	0.2°
C08	O09	C10	H1	46.8°	59.9°
C08	O09	C10	H2	72.4°	60.0°
O09	C08	C07	H13	0.7°	0.2°
C08	C02	C03	CL1	178.9°	179.8°
C08	C02	C03	H11	179.8°	179.8°
C02	C08	C07	H13	180.0°	179.7°
CL1	C02	C03	H11	0.9°	0.0°
H3	C13	C14	H14	39.8°	49.4°
H3	C13	C14	H15	78.6°	169.8°
H4	C13	C14	H14	159.1°	71.1°
H4	C13	C14	H15	40.7°	49.3°
H5	C17	C18	H16	58.8°	60.0°
H5	C17	C18	H17	61.2°	60.0°
H5	C17	C18	H18	178.8°	180.0°
H6	C17	C18	H16	58.7°	180.0°
H6	C17	C18	H17	178.8°	60.1°
H6	C17	C18	H18	61.2°	59.9°
H7	C20	C21	H9	54.9°	49.6°
H7	C20	C21	H10	65.3°	170.1°
H8	C20	C21	H9	174.0°	71.0°
H8	C20	C21	H10	53.7°	49.6°
H12	C06	C07	H13	0.1°	0.3°
H16	C18	H17	H18	120.0°	120.0°

Release date:	2013-11-27
Definition date:	2013-08-22
Last modified:	2013-11-22
Release status:	REL
Processing site:	RCSB
Derived from:	4M22