46O

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C7	C6	doub	1.38Å	1.38Å	Aromatic
C7	C2	sing	1.39Å	1.38Å	Aromatic
O1	C2	sing	1.36Å	1.37Å
O1	C1	sing	1.43Å	1.43Å
C6	C5	sing	1.38Å	1.39Å	Aromatic
C2	C3	doub	1.39Å	1.40Å	Aromatic
C1	C	sing	1.53Å	1.51Å
C5	C8	sing	1.51Å	1.51Å
C5	C4	doub	1.38Å	1.39Å	Aromatic
C	O	sing	1.43Å	1.43Å
C11	C8	sing	1.55Å	1.52Å
C11	C10	sing	1.55Å	1.51Å
C3	C4	sing	1.39Å	1.38Å	Aromatic
C3	O	sing	1.36Å	1.37Å
C8	N	sing	1.48Å	1.50Å
C10	C9	sing	1.54Å	1.50Å
N	C9	sing	1.47Å	1.50Å
C4	H1	sing	1.08Å	1.08Å
C6	H2	sing	1.08Å	1.08Å
C11	H3	sing	1.09Å	1.10Å
C11	H4	sing	1.09Å	1.10Å
C10	H5	sing	1.09Å	1.10Å
C10	H6	sing	1.09Å	1.10Å
C9	H7	sing	1.09Å	1.10Å
C9	H8	sing	1.09Å	1.10Å
N	H9	sing	1.01Å	1.00Å
C8	H11	sing	1.09Å	1.10Å
C7	H12	sing	1.08Å	1.08Å
C1	H13	sing	1.09Å	1.10Å
C1	H14	sing	1.09Å	1.10Å
C	H15	sing	1.09Å	1.10Å
C	H16	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C6	C7	C2	119.3°	120.1°
C7	C6	C5	121.3°	120.1°
C7	C6	H2	119.3°	119.9°
C6	C7	H12	120.4°	120.0°
C7	C2	O1	117.8°	119.4°
C7	C2	C3	120.1°	119.8°
C2	C7	H12	120.4°	119.9°
C2	O1	C1	114.3°	116.7°
O1	C2	C3	122.0°	120.8°
O1	C1	C	111.4°	108.3°
O1	C1	H13	109.0°	109.7°
O1	C1	H14	109.0°	109.7°
C6	C5	C8	120.8°	120.0°
C6	C5	C4	119.1°	120.1°
C5	C6	H2	119.4°	120.0°
C2	C3	C4	120.0°	119.8°
C2	C3	O	122.1°	120.8°
C1	C	O	110.6°	108.3°
C	C1	H13	109.0°	109.7°
C	C1	H14	109.0°	109.7°
C1	C	H15	109.2°	109.6°
C1	C	H16	109.2°	109.7°
C8	C5	C4	120.1°	119.9°
C5	C8	C11	115.8°	110.4°
C5	C8	N	107.6°	110.4°
C5	C8	H11	109.8°	110.4°
C5	C4	C3	120.2°	120.1°
C5	C4	H1	119.9°	120.0°
C	O	C3	114.3°	116.7°
O	C	H15	109.2°	109.8°
O	C	H16	109.2°	109.7°
C8	C11	C10	106.0°	101.7°
C11	C8	N	104.0°	104.8°
C8	C11	H3	110.3°	111.0°
C8	C11	H4	110.3°	111.0°
C11	C8	H11	109.6°	110.3°
C11	C10	C9	107.3°	103.0°
C10	C11	H3	110.3°	111.0°
C10	C11	H4	110.4°	111.0°
C11	C10	H5	110.0°	110.7°
C11	C10	H6	110.0°	110.7°
C4	C3	O	117.9°	119.4°
C3	C4	H1	119.9°	120.0°
C8	N	C9	108.5°	108.6°
C8	N	H9	109.7°	111.0°
N	C8	H11	109.9°	110.5°
C10	C9	N	106.6°	107.3°
C9	C10	H5	110.0°	110.7°
C9	C10	H6	110.0°	110.7°
C10	C9	H7	110.2°	109.9°
C10	C9	H8	110.2°	109.9°
N	C9	H7	110.2°	109.9°
N	C9	H8	110.2°	110.0°
C9	N	H9	109.7°	111.0°
H3	C11	H4	109.5°	110.9°
H5	C10	H6	109.5°	110.8°
H7	C9	H8	109.5°	109.9°
H13	C1	H14	109.5°	109.7°
H15	C	H16	109.5°	109.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C6	C7	C2	H12	180.0°	179.9°
C6	C7	C2	O1	178.2°	179.6°
C7	C6	C5	H2	180.0°	180.0°
C6	C7	C2	C3	0.2°	0.2°
C7	C6	C5	C8	177.7°	179.9°
C7	C6	C5	C4	0.3°	0.0°
C7	C2	O1	C3	178.4°	179.7°
C7	C2	O1	C1	166.6°	162.9°
C2	C7	C6	C5	0.0°	0.0°
C7	C2	C3	C4	0.2°	0.2°
C7	C2	C3	O	179.4°	179.6°
C2	C7	C6	H2	180.0°	180.0°
C2	O1	C1	C	42.5°	46.2°
O1	C2	C3	C4	178.2°	179.5°
O1	C2	C3	O	1.0°	0.6°
O1	C2	C7	H12	1.8°	0.5°
C2	O1	C1	H13	162.8°	165.9°
C2	O1	C1	H14	77.8°	73.5°
C1	O1	C2	C3	14.9°	17.4°
O1	C1	C	H13	120.3°	119.7°
O1	C1	C	H14	120.3°	119.7°
O1	C1	C	O	58.0°	59.7°
O1	C1	H13	H14	119.1°	120.6°
O1	C1	C	H15	62.1°	179.4°
O1	C1	C	H16	178.2°	60.0°
C6	C5	C8	C4	177.9°	179.9°
C6	C5	C8	C11	120.7°	80.1°
C6	C5	C4	C3	0.3°	0.1°
C6	C5	C8	N	123.6°	35.3°
C6	C5	C4	H1	179.7°	180.0°
C6	C5	C8	H11	4.1°	157.7°
C5	C6	C7	H12	180.0°	179.9°
C2	C3	C4	C5	0.1°	0.2°
C2	C3	O	C	17.0°	17.5°
C2	C3	C4	O	179.2°	179.8°
C2	C3	C4	H1	179.9°	179.8°
C3	C2	C7	H12	179.8°	179.8°
C1	C	O	H15	120.2°	119.7°
C1	C	O	H16	120.2°	119.7°
C1	C	O	C3	44.1°	46.3°
C	C1	H13	H14	119.1°	120.6°
C1	C	H15	H16	119.5°	120.5°
C5	C8	C11	N	117.7°	118.8°
C5	C8	C11	H11	124.8°	122.3°
C5	C8	C11	C10	145.6°	155.9°
C8	C5	C4	C3	177.6°	180.0°
C5	C8	N	H11	119.5°	122.3°
C5	C8	N	C9	146.7°	142.9°
C8	C5	C4	H1	2.4°	0.0°
C8	C5	C6	H2	2.3°	0.1°
C5	C8	C11	H3	95.0°	37.8°
C5	C8	C11	H4	26.1°	86.0°
C5	C8	N	H9	26.9°	20.7°
C4	C5	C8	C11	57.2°	100.0°
C5	C4	C3	H1	180.0°	180.0°
C5	C4	C3	O	179.1°	179.7°
C4	C5	C8	N	58.5°	144.6°
C4	C5	C6	H2	179.8°	180.0°
C4	C5	C8	H11	178.1°	22.2°
C	O	C3	C4	162.2°	162.7°
O	C	C1	H13	178.3°	179.4°
O	C	C1	H14	62.2°	60.0°
O	C	H15	H16	119.5°	120.7°
C8	C11	C10	H3	119.4°	118.1°
C8	C11	C10	H4	119.5°	118.1°
C11	C8	N	H11	117.2°	118.8°
C8	C11	C10	C9	22.3°	35.7°
C11	C8	N	C9	23.5°	24.1°
C8	C11	H3	H4	121.6°	123.9°
C8	C11	C10	H5	97.3°	82.7°
C8	C11	C10	H6	142.0°	154.0°
C11	C8	N	H9	96.4°	98.1°
C10	C11	C8	N	27.8°	37.1°
C11	C10	C9	H5	119.6°	118.4°
C11	C10	C9	H6	119.7°	118.3°
C11	C10	C9	N	7.7°	22.3°
C10	C11	H3	H4	121.6°	123.9°
C11	C10	H5	H6	121.0°	123.2°
C11	C10	C9	H7	127.3°	141.7°
C11	C10	C9	H8	111.9°	97.3°
C10	C11	C8	H11	89.6°	81.8°
O	C3	C4	H1	0.9°	0.3°
C3	O	C	H15	76.1°	165.9°
C3	O	C	H16	164.3°	73.4°
C8	N	C9	C10	10.1°	0.9°
C8	N	C9	H9	119.9°	122.2°
N	C8	C11	H3	147.3°	81.0°
N	C8	C11	H4	91.7°	155.1°
C8	N	C9	H7	109.5°	118.4°
C8	N	C9	H8	129.6°	120.5°
C10	C9	N	H7	119.5°	119.4°
C10	C9	N	H8	119.5°	119.5°
C9	C10	C11	H3	141.7°	82.4°
C9	C10	C11	H4	97.1°	153.7°
C9	C10	H5	H6	121.0°	123.2°
C10	C9	H7	H8	121.3°	121.0°
C10	C9	N	H9	109.8°	121.3°
N	C9	C10	H5	111.9°	96.1°
N	C9	C10	H6	127.4°	140.7°
N	C9	H7	H8	121.4°	121.2°
C9	N	C8	H11	93.8°	94.8°
H2	C6	C7	H12	0.0°	0.1°
H3	C11	C10	H5	22.1°	159.2°
H3	C11	C10	H6	98.6°	35.9°
H3	C11	C8	H11	29.8°	160.1°
H4	C11	C10	H5	143.2°	35.4°
H4	C11	C10	H6	22.5°	87.9°
H4	C11	C8	H11	150.9°	36.2°
H5	C10	C9	H7	7.6°	23.3°
H5	C10	C9	H8	128.5°	144.3°
H6	C10	C9	H7	113.1°	100.0°
H6	C10	C9	H8	7.8°	21.1°
H7	C9	N	H9	130.7°	119.3°
H8	C9	N	H9	9.8°	1.8°
H9	N	C8	H11	146.3°	143.0°
H13	C1	C	H15	58.2°	60.9°
H13	C1	C	H16	61.5°	59.7°
H14	C1	C	H15	177.6°	59.7°
H14	C1	C	H16	57.9°	179.7°

Release date:	2016-02-17
Definition date:	2015-02-11
Last modified:	2016-02-12
Release status:	REL
Processing site:	EBI
Derived from:	4Y41