6C9

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O	C2	sing	1.44Å	1.43Å
O	C3	sing	1.44Å	1.43Å
C2	C1	sing	1.55Å	1.52Å
C3	C	sing	1.54Å	1.52Å
C1	C	sing	1.55Å	1.52Å
C1	C4	sing	1.53Å	1.52Å
C9	C8	sing	1.55Å	1.52Å
C9	N1	sing	1.47Å	1.46Å
C8	C7	sing	1.55Å	1.52Å
N	C4	sing	1.47Å	1.45Å
N	C5	sing	1.35Å	1.33Å
N1	C5	sing	1.35Å	1.33Å
N1	C6	sing	1.47Å	1.46Å
C7	C6	sing	1.54Å	1.52Å
C5	O1	doub	1.22Å	1.22Å
C9	H1	sing	1.09Å	1.10Å
C8	H2	sing	1.09Å	1.10Å
C7	H3	sing	1.09Å	1.10Å
C6	H4	sing	1.09Å	1.10Å
N	H5	sing	0.97Å	1.00Å
C4	H6	sing	1.09Å	1.10Å
C4	H7	sing	1.09Å	1.10Å
C1	H8	sing	1.09Å	1.10Å
C2	H9	sing	1.09Å	1.10Å
C2	H10	sing	1.09Å	1.10Å
C3	H11	sing	1.09Å	1.10Å
C	H12	sing	1.09Å	1.10Å
C9	H13	sing	1.09Å	1.10Å
C8	H14	sing	1.09Å	1.10Å
C7	H15	sing	1.09Å	1.10Å
C6	H16	sing	1.09Å	1.10Å
C3	H17	sing	1.09Å	1.10Å
C	H18	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	O	C3	111.7°	107.0°
O	C2	C1	108.3°	103.5°
O	C2	H9	109.7°	110.6°
O	C2	H10	109.8°	110.8°
O	C3	C	107.7°	107.3°
O	C3	H11	109.9°	109.8°
O	C3	H17	109.9°	109.8°
C2	C1	C	105.6°	102.1°
C2	C1	C4	109.5°	110.9°
C2	C1	H8	110.7°	110.9°
C1	C2	H9	109.7°	110.7°
C1	C2	H10	109.8°	110.6°
C3	C	C1	106.7°	104.2°
C	C3	H11	109.9°	109.9°
C3	C	H12	110.2°	110.5°
C	C3	H17	109.9°	109.9°
C3	C	H18	110.2°	110.5°
C	C1	C4	109.5°	111.0°
C	C1	H8	110.8°	110.9°
C1	C	H12	110.1°	110.4°
C1	C	H18	110.2°	110.5°
C1	C4	N	110.0°	109.5°
C1	C4	H6	109.3°	109.4°
C1	C4	H7	109.4°	109.4°
C4	C1	H8	110.7°	110.8°
C8	C9	N1	104.1°	104.8°
C9	C8	C7	108.1°	101.6°
C8	C9	H1	110.8°	110.4°
C9	C8	H2	109.8°	111.0°
C8	C9	H13	110.8°	110.4°
C9	C8	H14	109.8°	111.0°
C9	N1	C5	122.3°	125.6°
C9	N1	C6	115.5°	108.7°
N1	C9	H1	110.8°	110.3°
N1	C9	H13	110.8°	110.3°
C8	C7	C6	108.1°	102.8°
C7	C8	H2	109.8°	111.0°
C8	C7	H3	109.8°	110.7°
C7	C8	H14	109.8°	111.0°
C8	C7	H15	109.8°	110.8°
C4	N	C5	121.5°	120.0°
C4	N	H5	119.3°	120.0°
N	C4	H6	109.3°	109.5°
N	C4	H7	109.3°	109.5°
N	C5	N1	117.9°	120.0°
N	C5	O1	121.0°	120.0°
C5	N	H5	119.2°	120.0°
C5	N1	C6	122.3°	125.7°
N1	C5	O1	121.0°	120.0°
N1	C6	C7	104.2°	107.3°
N1	C6	H4	110.8°	109.9°
N1	C6	H16	110.8°	109.9°
C6	C7	H3	109.8°	110.9°
C7	C6	H4	110.8°	110.0°
C6	C7	H15	109.8°	110.6°
C7	C6	H16	110.8°	109.8°
H1	C9	H13	109.4°	110.4°
H2	C8	H14	109.4°	110.9°
H3	C7	H15	109.4°	110.8°
H4	C6	H16	109.5°	109.9°
H6	C4	H7	109.5°	109.5°
H9	C2	H10	109.5°	110.5°
H11	C3	H17	109.5°	110.0°
H12	C	H18	109.5°	110.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	C2	C1	H9	119.8°	118.5°
O	C2	C1	H10	119.8°	118.7°
C2	O	C3	C	0.0°	26.5°
O	C2	C1	C	0.0°	37.0°
O	C2	C1	C4	117.8°	155.3°
O	C2	C1	H8	119.9°	81.2°
O	C2	H9	H10	120.5°	123.0°
C2	O	C3	H11	119.8°	146.0°
C2	O	C3	H17	119.7°	92.9°
C3	O	C2	C1	0.0°	40.1°
O	C3	C	H11	119.7°	119.4°
O	C3	C	H17	119.7°	119.4°
O	C3	C	C1	0.0°	2.1°
C3	O	C2	H9	119.8°	158.6°
C3	O	C2	H10	119.8°	78.5°
O	C3	H11	H17	120.8°	121.0°
O	C3	C	H12	119.5°	120.7°
O	C3	C	H18	119.6°	116.6°
C2	C1	C	C3	0.0°	20.8°
C2	C1	C	C4	117.8°	118.2°
C2	C1	C	H8	119.8°	118.2°
C2	C1	C4	H8	122.3°	123.6°
C2	C1	C4	N	67.0°	72.3°
C2	C1	C4	H6	173.0°	47.8°
C2	C1	C4	H7	53.1°	167.8°
C1	C2	H9	H10	120.5°	122.9°
C2	C1	C	H12	119.5°	97.8°
C2	C1	C	H18	119.6°	139.6°
C3	C	C1	H12	119.6°	118.6°
C3	C	C1	H18	119.6°	118.7°
C3	C	C1	C4	117.8°	139.1°
C3	C	C1	H8	119.9°	97.3°
C	C3	H11	H17	120.8°	121.2°
C3	C	H12	H18	121.3°	122.6°
C	C1	C4	H8	122.4°	123.7°
C	C1	C4	N	177.7°	175.0°
C	C1	C4	H6	57.6°	65.0°
C	C1	C4	H7	62.2°	55.0°
C	C1	C2	H9	119.8°	155.5°
C	C1	C2	H10	119.8°	81.7°
C1	C	C3	H11	119.8°	121.4°
C1	C	H12	H18	121.3°	122.6°
C1	C	C3	H17	119.7°	117.3°
C1	C4	N	H6	120.1°	120.0°
C1	C4	N	H7	120.1°	119.9°
C1	C4	N	C5	164.9°	180.0°
C1	C4	N	H5	15.1°	0.0°
C1	C4	H6	H7	119.8°	119.9°
C4	C1	C2	H9	2.0°	86.2°
C4	C1	C2	H10	122.4°	36.6°
C4	C1	C	H12	122.7°	20.4°
C4	C1	C	H18	1.8°	102.2°
C8	C9	N1	H1	119.2°	118.8°
C8	C9	N1	H13	119.2°	118.9°
C9	C8	C7	H2	119.8°	118.1°
C9	C8	C7	H14	119.8°	118.1°
C8	C9	N1	C5	179.7°	155.9°
C8	C9	N1	C6	0.4°	23.9°
C9	C8	C7	C6	0.0°	35.7°
C8	C9	H1	H13	122.4°	122.4°
C9	C8	H2	H14	120.6°	123.8°
C9	C8	C7	H3	119.8°	82.9°
C9	C8	C7	H15	119.8°	153.8°
N1	C9	C8	C7	0.2°	37.0°
C9	N1	C5	N	11.9°	0.5°
C9	N1	C5	C6	180.0°	179.8°
C9	N1	C6	C7	0.4°	0.7°
C9	N1	C5	O1	168.2°	179.7°
N1	C9	H1	H13	122.5°	122.2°
N1	C9	C8	H2	119.6°	155.1°
C9	N1	C6	H4	118.8°	120.3°
N1	C9	C8	H14	120.0°	81.1°
C9	N1	C6	H16	119.5°	118.6°
C8	C7	C6	N1	0.2°	22.5°
C8	C7	C6	H3	119.8°	118.4°
C8	C7	C6	H15	119.8°	118.3°
C7	C8	C9	H1	119.0°	81.8°
C7	C8	H2	H14	120.6°	123.9°
C8	C7	H3	H15	120.6°	123.3°
C8	C7	C6	H4	118.9°	97.0°
C7	C8	C9	H13	119.4°	155.8°
C8	C7	C6	H16	119.3°	141.9°
C4	N	C5	H5	180.0°	180.0°
C4	N	C5	N1	158.0°	179.8°
C4	N	C5	O1	21.9°	0.1°
N	C4	H6	H7	119.8°	120.1°
N	C4	C1	H8	55.3°	51.3°
N	C5	N1	O1	179.9°	179.8°
N	C5	N1	C6	168.1°	179.7°
C5	N	C4	H6	44.9°	60.0°
C5	N	C4	H7	74.9°	60.1°
C5	N1	C6	C7	179.7°	179.1°
C5	N1	C9	H1	61.2°	85.3°
C5	N1	C6	H4	61.2°	59.5°
N1	C5	N	H5	22.0°	0.2°
C5	N1	C9	H13	60.5°	37.0°
C5	N1	C6	H16	60.5°	61.6°
N1	C6	C7	H4	119.1°	119.5°
N1	C6	C7	H16	119.1°	119.4°
C6	N1	C5	O1	11.8°	0.1°
C6	N1	C9	H1	118.8°	94.9°
N1	C6	C7	H3	119.6°	95.9°
N1	C6	H4	H16	122.4°	121.1°
C6	N1	C9	H13	119.5°	142.8°
N1	C6	C7	H15	120.0°	140.8°
C6	C7	C8	H2	119.8°	153.8°
C6	C7	H3	H15	120.6°	123.2°
C7	C6	H4	H16	122.5°	121.0°
C6	C7	C8	H14	119.8°	82.4°
O1	C5	N	H5	158.1°	180.0°
H1	C9	C8	H2	121.3°	36.4°
H1	C9	C8	H14	0.8°	160.1°
H2	C8	C7	H3	0.0°	35.2°
H2	C8	C9	H13	0.4°	86.0°
H2	C8	C7	H15	120.4°	88.1°
H3	C7	C6	H4	121.3°	144.6°
H3	C7	C8	H14	120.4°	159.1°
H3	C7	C6	H16	0.4°	23.5°
H4	C6	C7	H15	0.9°	21.3°
H5	N	C4	H6	135.1°	120.0°
H5	N	C4	H7	105.0°	120.0°
H6	C4	C1	H8	64.7°	171.4°
H7	C4	C1	H8	175.4°	68.7°
H8	C1	C2	H9	120.3°	37.3°
H8	C1	C2	H10	0.1°	160.1°
H8	C1	C	H12	0.3°	144.0°
H8	C1	C	H18	120.5°	21.4°
H11	C3	C	H12	0.2°	119.9°
H11	C3	C	H18	120.7°	2.7°
H12	C	C3	H17	120.8°	1.3°
H13	C9	C8	H14	120.8°	37.7°
H14	C8	C7	H15	0.0°	35.8°
H15	C7	C6	H16	120.8°	99.8°
H17	C3	C	H18	0.1°	123.9°

Release date:	2017-03-29
Definition date:	2016-03-09
Last modified:	2017-03-24
Release status:	REL
Processing site:	EBI
Derived from:	5IP6