AVB

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C14	C13	sing	1.53Å	1.53Å
C14	N15	sing	1.47Å	1.49Å
C13	C12	sing	1.53Å	1.47Å
C12	C11	sing	1.53Å	1.50Å
N06	C07	doub	1.32Å	1.32Å	Aromatic
N06	C05	sing	1.32Å	1.36Å	Aromatic
C07	C02	sing	1.38Å	1.40Å	Aromatic
N15	C16	sing	1.47Å	1.49Å
N08	C05	sing	1.39Å	1.45Å
N08	C09	sing	1.35Å	1.47Å
C16	C11	sing	1.53Å	1.52Å
C11	C09	sing	1.51Å	1.54Å
C05	C04	doub	1.39Å	1.39Å	Aromatic
C09	O10	doub	1.21Å	1.20Å
C02	BR1	sing	1.89Å	1.93Å
C02	C03	doub	1.39Å	1.40Å	Aromatic
C04	C03	sing	1.38Å	1.41Å	Aromatic
C03	H1	sing	1.08Å	1.08Å
C04	H2	sing	1.08Å	1.08Å
C07	H3	sing	1.08Å	1.08Å
N08	H4	sing	0.97Å	1.00Å
C11	H5	sing	1.09Å	1.10Å
C12	H6	sing	1.09Å	1.10Å
C12	H7	sing	1.09Å	1.10Å
C13	H8	sing	1.09Å	1.10Å
C13	H9	sing	1.09Å	1.10Å
C14	H10	sing	1.09Å	1.10Å
C14	H11	sing	1.09Å	1.10Å
N15	H12	sing	1.01Å	1.00Å
C16	H14	sing	1.09Å	1.10Å
C16	H15	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C13	C14	N15	112.5°	109.5°
C14	C13	C12	111.0°	109.3°
C14	C13	H8	109.1°	109.5°
C14	C13	H9	109.1°	109.5°
C13	C14	H10	108.7°	109.4°
C13	C14	H11	108.7°	109.5°
C14	N15	C16	114.6°	111.2°
N15	C14	H10	108.7°	109.4°
N15	C14	H11	108.7°	109.5°
C14	N15	H12	108.2°	111.0°
C13	C12	C11	113.1°	109.1°
C13	C12	H6	108.6°	109.5°
C13	C12	H7	108.5°	109.5°
C12	C13	H8	109.1°	109.5°
C12	C13	H9	109.1°	109.5°
C12	C11	C16	112.0°	109.3°
C12	C11	C09	103.4°	109.5°
C12	C11	H5	109.0°	109.5°
C11	C12	H6	108.5°	109.5°
C11	C12	H7	108.6°	109.5°
C07	N06	C05	122.1°	121.7°
N06	C07	C02	120.3°	120.8°
N06	C07	H3	119.8°	119.6°
N06	C05	N08	116.1°	119.7°
N06	C05	C04	120.4°	120.6°
C07	C02	BR1	118.5°	120.4°
C07	C02	C03	119.8°	119.3°
C02	C07	H3	119.9°	119.5°
N15	C16	C11	109.5°	109.5°
C16	N15	H12	108.1°	111.0°
N15	C16	H14	109.5°	109.4°
N15	C16	H15	109.5°	109.5°
C05	N08	C09	116.1°	120.0°
N08	C05	C04	123.3°	119.7°
C05	N08	H4	121.9°	120.0°
N08	C09	C11	124.5°	120.0°
N08	C09	O10	119.2°	120.0°
C09	N08	H4	122.0°	120.0°
C16	C11	C09	115.0°	109.5°
C16	C11	H5	108.7°	109.5°
C11	C16	H14	109.4°	109.5°
C11	C16	H15	109.5°	109.4°
C11	C09	O10	116.3°	120.0°
C09	C11	H5	108.5°	109.5°
C05	C04	C03	119.0°	119.1°
C05	C04	H2	120.5°	120.5°
BR1	C02	C03	121.8°	120.3°
C02	C03	C04	118.4°	118.5°
C02	C03	H1	120.8°	120.8°
C04	C03	H1	120.8°	120.7°
C03	C04	H2	120.5°	120.4°
H6	C12	H7	109.5°	109.6°
H8	C13	H9	109.5°	109.5°
H10	C14	H11	109.5°	109.4°
H14	C16	H15	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C13	C14	N15	H10	120.4°	120.0°
C13	C14	N15	H11	120.4°	120.1°
C14	C13	C12	H8	120.2°	119.9°
C14	C13	C12	H9	120.2°	120.0°
C14	C13	C12	C11	52.4°	57.7°
C13	C14	N15	C16	51.7°	61.7°
C14	C13	C12	H6	173.0°	62.2°
C14	C13	C12	H7	68.1°	177.6°
C14	C13	H8	H9	119.3°	120.1°
C13	C14	H10	H11	118.7°	120.0°
C13	C14	N15	H12	172.4°	174.2°
N15	C14	C13	C12	49.8°	59.2°
C14	N15	C16	H12	120.8°	124.1°
C14	N15	C16	C11	53.0°	61.7°
N15	C14	C13	H8	70.4°	179.1°
N15	C14	C13	H9	170.0°	60.9°
N15	C14	H10	H11	118.6°	120.0°
C14	N15	C16	H14	67.0°	178.3°
C14	N15	C16	H15	173.1°	58.3°
C13	C12	C11	H6	120.6°	119.9°
C13	C12	C11	H7	120.5°	119.9°
C13	C12	C11	C16	55.9°	57.6°
C13	C12	C11	C09	179.7°	177.6°
C13	C12	C11	H5	64.5°	62.3°
C13	C12	H6	H7	118.3°	120.2°
C12	C13	H8	H9	119.3°	120.1°
C12	C13	C14	H10	70.6°	60.8°
C12	C13	C14	H11	170.2°	179.3°
C12	C11	C16	N15	54.0°	59.1°
C12	C11	C09	N08	90.0°	179.9°
C12	C11	C16	C09	117.6°	119.9°
C12	C11	C16	H5	120.5°	119.9°
C12	C11	C09	H5	115.6°	120.1°
C12	C11	C09	O10	87.8°	0.1°
C11	C12	H6	H7	118.3°	120.2°
C11	C12	C13	H8	67.8°	177.6°
C11	C12	C13	H9	172.7°	62.4°
C12	C11	C16	H14	66.1°	179.2°
C12	C11	C16	H15	174.0°	60.8°
N06	C07	C02	H3	180.0°	179.4°
C07	N06	C05	N08	178.0°	179.7°
C07	N06	C05	C04	2.0°	0.3°
N06	C07	C02	BR1	179.9°	179.8°
N06	C07	C02	C03	0.1°	0.5°
C05	N06	C07	C02	1.1°	0.6°
N06	C05	N08	C04	175.9°	179.9°
N06	C05	N08	C09	120.1°	5.1°
N06	C05	C04	C03	1.8°	0.0°
N06	C05	C04	H2	178.2°	179.9°
C05	N06	C07	H3	178.9°	180.0°
N06	C05	N08	H4	59.9°	174.9°
C07	C02	BR1	C03	180.0°	179.7°
C07	C02	C03	C04	0.0°	0.2°
C07	C02	C03	H1	180.0°	179.8°
N15	C16	C11	H14	120.0°	120.0°
N15	C16	C11	H15	120.0°	120.0°
N15	C16	C11	C09	171.6°	179.1°
N15	C16	C11	H5	66.6°	60.8°
C16	N15	C14	H10	68.8°	58.3°
C16	N15	C14	H11	172.1°	178.2°
N15	C16	H14	H15	120.0°	120.0°
C05	N08	C09	H4	180.0°	179.9°
C05	N08	C09	C11	175.5°	174.9°
C05	N08	C09	O10	2.3°	5.0°
N08	C05	C04	C03	177.5°	180.0°
N08	C05	C04	H2	2.5°	0.0°
N08	C09	C11	C16	32.4°	60.0°
N08	C09	C11	O10	177.8°	179.9°
C09	N08	C05	C04	55.8°	175.0°
N08	C09	C11	H5	154.4°	60.0°
C16	C11	C09	H5	122.0°	120.1°
C16	C11	C09	O10	149.8°	119.9°
C16	C11	C12	H6	176.5°	62.3°
C16	C11	C12	H7	64.6°	177.5°
C11	C16	N15	H12	173.8°	174.2°
C11	C16	H14	H15	120.0°	119.9°
C11	C09	N08	H4	4.5°	5.2°
C09	C11	C12	H6	59.2°	57.7°
C09	C11	C12	H7	59.7°	62.5°
C09	C11	C16	H14	51.6°	60.9°
C09	C11	C16	H15	68.4°	59.1°
C05	C04	C03	C02	0.8°	0.0°
C05	C04	C03	H2	180.0°	179.9°
C05	C04	C03	H1	179.2°	180.0°
C04	C05	N08	H4	124.2°	5.1°
O10	C09	N08	H4	177.8°	174.9°
O10	C09	C11	H5	27.8°	120.0°
BR1	C02	C03	C04	180.0°	179.9°
BR1	C02	C03	H1	0.0°	0.1°
BR1	C02	C07	H3	0.1°	0.3°
C02	C03	C04	H1	180.0°	180.0°
C02	C03	C04	H2	179.2°	180.0°
C03	C02	C07	H3	179.9°	180.0°
H1	C03	C04	H2	0.8°	0.0°
H5	C11	C12	H6	56.1°	177.8°
H5	C11	C12	H7	175.0°	57.6°
H5	C11	C16	H14	173.4°	59.2°
H5	C11	C16	H15	53.5°	179.2°
H6	C12	C13	H8	52.8°	57.7°
H6	C12	C13	H9	66.8°	177.7°
H7	C12	C13	H8	171.7°	62.5°
H7	C12	C13	H9	52.1°	57.5°
H8	C13	C14	H10	169.1°	59.1°
H8	C13	C14	H11	50.0°	60.8°
H9	C13	C14	H10	49.6°	179.1°
H9	C13	C14	H11	69.5°	59.2°
H10	C14	N15	H12	51.9°	65.8°
H11	C14	N15	H12	67.2°	54.1°
H12	N15	C16	H14	53.8°	54.1°
H12	N15	C16	H15	66.2°	65.9°

Release date:	2017-11-29
Definition date:	2017-08-24
Last modified:	2017-11-24
Release status:	REL
Processing site:	EBI
Derived from:	5OUI