8QB

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O	C10	doub	1.22Å	1.23Å
C10	C6	sing	1.47Å	1.47Å
C10	N3	sing	1.35Å	1.34Å
C	C1	doub	1.38Å	1.38Å	Aromatic
C	C3	sing	1.40Å	1.39Å	Aromatic
C5	C6	doub	1.35Å	1.38Å	Aromatic
C5	C4	sing	1.41Å	1.45Å	Aromatic
C1	N	sing	1.32Å	1.35Å	Aromatic
C6	N2	sing	1.39Å	1.38Å	Aromatic
N3	C9	sing	1.46Å	1.47Å
C3	C4	sing	1.48Å	1.48Å
C3	N1	doub	1.33Å	1.34Å	Aromatic
C4	C7	doub	1.38Å	1.38Å	Aromatic
N	C2	doub	1.32Å	1.35Å	Aromatic
N2	C7	sing	1.34Å	1.35Å	Aromatic
N2	C8	sing	1.47Å	1.47Å
N1	C2	sing	1.32Å	1.35Å	Aromatic
C2	N4	sing	1.38Å	1.34Å
C8	C9	sing	1.53Å	1.51Å
N4	C11	sing	1.47Å	1.47Å
C11	C15	sing	1.53Å	1.53Å
C11	C12	sing	1.53Å	1.53Å
C15	C14	sing	1.53Å	1.51Å
C14	O1	sing	1.43Å	1.44Å
C12	C13	sing	1.53Å	1.51Å
C13	O1	sing	1.43Å	1.44Å
C1	H1	sing	1.08Å	1.08Å
C7	H2	sing	1.08Å	1.08Å
C8	H3	sing	1.09Å	1.10Å
C8	H4	sing	1.09Å	1.10Å
C9	H5	sing	1.09Å	1.10Å
C9	H6	sing	1.09Å	1.10Å
C11	H7	sing	1.09Å	1.10Å
C12	H8	sing	1.09Å	1.10Å
C12	H9	sing	1.09Å	1.10Å
C13	H10	sing	1.09Å	1.10Å
C13	H11	sing	1.09Å	1.10Å
C14	H12	sing	1.09Å	1.10Å
C14	H13	sing	1.09Å	1.10Å
C15	H14	sing	1.09Å	1.10Å
C15	H15	sing	1.09Å	1.10Å
C5	H16	sing	1.08Å	1.08Å
N3	H17	sing	0.97Å	1.00Å
C	H18	sing	1.08Å	1.08Å
N4	H19	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	C10	C6	122.4°	121.8°
O	C10	N3	122.2°	121.8°
C6	C10	N3	115.3°	116.4°
C10	C6	C5	131.1°	130.7°
C10	C6	N2	120.7°	120.6°
C10	N3	C9	123.4°	122.0°
C10	N3	H17	118.3°	118.9°
C1	C	C3	116.4°	118.5°
C	C1	N	123.3°	119.3°
C	C1	H1	118.3°	120.4°
C1	C	H18	121.8°	120.8°
C	C3	C4	122.1°	120.5°
C	C3	N1	122.0°	119.0°
C3	C	H18	121.8°	120.8°
C6	C5	C4	107.4°	106.9°
C5	C6	N2	108.1°	108.6°
C6	C5	H16	126.3°	126.5°
C5	C4	C3	129.1°	126.3°
C5	C4	C7	105.1°	107.3°
C4	C5	H16	126.3°	126.6°
C1	N	C2	115.5°	121.0°
N	C1	H1	118.3°	120.3°
C6	N2	C7	108.7°	108.8°
C6	N2	C8	123.7°	121.4°
N3	C9	C8	112.3°	112.7°
N3	C9	H5	108.7°	108.8°
N3	C9	H6	108.8°	108.8°
C9	N3	H17	118.3°	119.0°
C4	C3	N1	115.9°	120.5°
C3	C4	C7	125.7°	126.3°
C3	N1	C2	116.8°	120.6°
C4	C7	N2	110.6°	108.4°
C4	C7	H2	124.7°	125.8°
N	C2	N1	125.8°	121.7°
N	C2	N4	117.2°	119.1°
C7	N2	C8	127.5°	129.9°
N2	C7	H2	124.7°	125.8°
N2	C8	C9	110.2°	109.1°
N2	C8	H3	109.3°	109.5°
N2	C8	H4	109.3°	109.5°
N1	C2	N4	116.9°	119.1°
C2	N4	C11	126.9°	120.0°
C2	N4	H19	104.9°	120.0°
C9	C8	H3	109.3°	109.5°
C9	C8	H4	109.3°	109.6°
C8	C9	H5	108.8°	108.8°
C8	C9	H6	108.7°	108.8°
N4	C11	C15	111.2°	109.5°
N4	C11	C12	112.1°	109.6°
N4	C11	H7	108.0°	109.6°
C11	N4	H19	105.0°	120.0°
C15	C11	C12	110.6°	109.0°
C11	C15	C14	109.5°	109.2°
C15	C11	H7	107.3°	109.5°
C11	C15	H14	109.5°	109.6°
C11	C15	H15	109.5°	109.5°
C11	C12	C13	109.1°	109.1°
C12	C11	H7	107.3°	109.6°
C11	C12	H8	109.6°	109.5°
C11	C12	H9	109.6°	109.5°
C15	C14	O1	111.7°	109.4°
C15	C14	H12	108.9°	109.4°
C15	C14	H13	108.9°	109.5°
C14	C15	H14	109.5°	109.5°
C14	C15	H15	109.5°	109.5°
C14	O1	C13	111.2°	114.1°
O1	C14	H12	108.9°	109.5°
O1	C14	H13	108.9°	109.5°
C12	C13	O1	111.4°	109.4°
C13	C12	H8	109.6°	109.5°
C13	C12	H9	109.6°	109.6°
C12	C13	H10	109.0°	109.4°
C12	C13	H11	109.0°	109.5°
O1	C13	H10	109.0°	109.5°
O1	C13	H11	109.0°	109.5°
H3	C8	H4	109.4°	109.5°
H5	C9	H6	109.5°	108.9°
H8	C12	H9	109.5°	109.6°
H10	C13	H11	109.5°	109.5°
H12	C14	H13	109.5°	109.5°
H14	C15	H15	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	C10	C6	N3	175.8°	180.0°
O	C10	C6	C5	0.1°	13.8°
O	C10	C6	N2	176.3°	166.4°
O	C10	N3	C9	154.1°	172.7°
O	C10	N3	H17	25.9°	7.3°
C10	C6	C5	N2	176.6°	179.8°
C10	C6	C5	C4	179.7°	179.9°
C6	C10	N3	C9	21.7°	7.3°
C10	C6	N2	C7	179.6°	180.0°
C10	C6	N2	C8	1.5°	0.1°
C10	C6	C5	H16	0.3°	0.1°
C6	C10	N3	H17	158.3°	172.7°
N3	C10	C6	C5	175.7°	166.2°
N3	C10	C6	N2	0.5°	13.6°
C10	N3	C9	H17	180.0°	180.0°
C10	N3	C9	C8	43.4°	38.7°
C10	N3	C9	H5	77.0°	159.5°
C10	N3	C9	H6	163.9°	82.0°
C1	C	C3	H18	180.0°	179.9°
C	C1	N	H1	180.0°	179.7°
C1	C	C3	C4	176.2°	179.7°
C1	C	C3	N1	2.6°	0.5°
C	C1	N	C2	1.2°	0.3°
C	C3	C4	C5	0.6°	5.8°
C3	C	C1	N	3.1°	0.1°
C	C3	C4	N1	178.8°	179.2°
C	C3	C4	C7	178.9°	174.1°
C	C3	N1	C2	0.3°	0.9°
C3	C	C1	H1	176.9°	179.7°
C6	C5	C4	H16	180.0°	179.7°
C6	C5	C4	C3	177.9°	179.8°
C6	C5	C4	C7	2.5°	0.1°
C5	C6	N2	C7	2.6°	0.2°
C5	C6	N2	C8	178.5°	179.7°
C4	C5	C6	N2	3.1°	0.0°
C5	C4	C3	C7	179.5°	179.9°
C5	C4	C3	N1	179.5°	175.0°
C5	C4	C7	N2	1.0°	0.2°
C5	C4	C7	H2	179.0°	179.9°
C1	N	C2	N1	1.4°	0.0°
C1	N	C2	N4	178.7°	179.9°
N	C1	C	H18	176.9°	180.0°
C6	N2	C7	C4	0.9°	0.3°
C6	N2	C7	C8	178.9°	179.9°
C6	N2	C8	C9	22.4°	30.0°
C6	N2	C7	H2	179.1°	179.9°
C6	N2	C8	H3	97.7°	149.9°
C6	N2	C8	H4	142.5°	90.0°
N2	C6	C5	H16	176.9°	179.7°
N3	C9	C8	N2	39.7°	47.4°
N3	C9	C8	H5	120.4°	120.8°
N3	C9	C8	H6	120.4°	120.7°
N3	C9	C8	H3	80.5°	167.3°
N3	C9	C8	H4	159.8°	72.6°
N3	C9	H5	H6	118.7°	118.4°
C3	C4	C7	N2	179.4°	179.7°
C4	C3	N1	C2	178.5°	179.9°
C3	C4	C7	H2	0.6°	0.1°
C3	C4	C5	H16	2.1°	0.1°
C4	C3	C	H18	3.8°	0.2°
N1	C3	C4	C7	0.1°	5.1°
C3	N1	C2	N	1.8°	0.6°
C3	N1	C2	N4	179.2°	179.5°
N1	C3	C	H18	177.4°	179.4°
C4	C7	N2	H2	180.0°	179.8°
C4	C7	N2	C8	179.8°	179.6°
C7	C4	C5	H16	177.5°	179.9°
N	C2	N1	N4	177.4°	179.9°
N	C2	N4	C11	179.8°	0.1°
C2	N	C1	H1	178.8°	180.0°
N	C2	N4	H19	57.5°	180.0°
C7	N2	C8	C9	158.9°	149.9°
C7	N2	C8	H3	81.0°	30.0°
C7	N2	C8	H4	38.8°	90.1°
N2	C8	C9	H3	120.1°	119.9°
N2	C8	C9	H4	120.1°	120.0°
C8	N2	C7	H2	0.2°	0.2°
N2	C8	H3	H4	119.7°	120.1°
N2	C8	C9	H5	80.8°	168.2°
N2	C8	C9	H6	160.1°	73.3°
N1	C2	N4	C11	2.6°	180.0°
N1	C2	N4	H19	124.9°	0.1°
C2	N4	C11	H19	122.3°	180.0°
C2	N4	C11	C15	163.4°	155.0°
C2	N4	C11	C12	72.2°	85.4°
C2	N4	C11	H7	45.9°	34.8°
C9	C8	H3	H4	119.6°	120.2°
C8	C9	H5	H6	118.7°	118.5°
C8	C9	N3	H17	136.5°	141.2°
N4	C11	C15	C12	125.3°	119.9°
N4	C11	C15	H7	117.9°	120.2°
N4	C11	C12	H7	118.5°	120.3°
N4	C11	C15	C14	178.7°	176.8°
N4	C11	C12	C13	178.5°	176.8°
N4	C11	C12	H8	58.6°	56.9°
N4	C11	C12	H9	61.5°	63.2°
N4	C11	C15	H14	61.3°	63.2°
N4	C11	C15	H15	58.7°	57.0°
C15	C11	C12	H7	116.8°	119.8°
C11	C15	C14	H14	120.0°	120.0°
C11	C15	C14	H15	120.0°	119.9°
C11	C15	C14	O1	56.5°	57.6°
C15	C11	C12	C13	53.8°	57.0°
C15	C11	C12	H8	66.1°	62.9°
C15	C11	C12	H9	173.8°	176.9°
C11	C15	C14	H12	63.9°	62.4°
C11	C15	C14	H13	176.8°	177.6°
C11	C15	H14	H15	120.0°	120.2°
C15	C11	N4	H19	41.1°	25.0°
C12	C11	C15	C14	53.4°	56.9°
C11	C12	C13	H8	120.0°	119.9°
C11	C12	C13	H9	119.9°	119.9°
C11	C12	C13	O1	57.4°	57.6°
C11	C12	H8	H9	120.2°	120.1°
C11	C12	C13	H10	177.7°	177.6°
C11	C12	C13	H11	62.9°	62.4°
C12	C11	C15	H14	173.4°	176.9°
C12	C11	C15	H15	66.6°	62.9°
C12	C11	N4	H19	165.5°	94.5°
C15	C14	O1	H12	120.3°	119.9°
C15	C14	O1	H13	120.3°	120.0°
C15	C14	O1	C13	60.6°	61.1°
C14	C15	C11	H7	63.4°	62.9°
C15	C14	H12	H13	119.0°	120.0°
C14	C15	H14	H15	120.0°	120.1°
C14	O1	C13	C12	61.2°	61.2°
C14	O1	C13	H10	178.6°	178.9°
C14	O1	C13	H11	59.1°	58.9°
O1	C14	H12	H13	119.0°	120.0°
O1	C14	C15	H14	176.4°	177.6°
O1	C14	C15	H15	63.6°	62.3°
C12	C13	O1	H10	120.3°	120.0°
C12	C13	O1	H11	120.3°	120.0°
C13	C12	C11	H7	63.0°	62.9°
C13	C12	H8	H9	120.2°	120.2°
C12	C13	H10	H11	119.1°	120.0°
O1	C13	C12	H8	62.6°	62.3°
O1	C13	C12	H9	177.3°	177.5°
O1	C13	H10	H11	119.1°	120.0°
C13	O1	C14	H12	59.7°	58.8°
C13	O1	C14	H13	179.0°	178.8°
H1	C1	C	H18	3.1°	0.3°
H3	C8	C9	H5	159.1°	71.9°
H3	C8	C9	H6	40.0°	46.6°
H4	C8	C9	H5	39.4°	48.2°
H4	C8	C9	H6	79.8°	166.7°
H5	C9	N3	H17	103.0°	20.5°
H6	C9	N3	H17	16.1°	98.0°
H7	C11	C12	H8	177.1°	177.2°
H7	C11	C12	H9	57.0°	57.1°
H7	C11	C15	H14	56.6°	57.0°
H7	C11	C15	H15	176.6°	177.2°
H7	C11	N4	H19	76.4°	145.2°
H8	C12	C13	H10	57.7°	57.7°
H8	C12	C13	H11	177.1°	177.7°
H9	C12	C13	H10	62.4°	62.5°
H9	C12	C13	H11	57.0°	57.5°
H12	C14	C15	H14	56.1°	57.6°
H12	C14	C15	H15	176.1°	177.7°
H13	C14	C15	H14	63.2°	62.4°
H13	C14	C15	H15	56.8°	57.7°

Release date:	2017-04-19
Definition date:	2017-02-24
Last modified:	2017-04-14
Release status:	REL
Processing site:	EBI
Derived from:	5NHV