46Q

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O	C6	sing	1.43Å	1.42Å
O	C7	sing	1.43Å	1.43Å
C6	C5	sing	1.53Å	1.51Å
C5	N1	sing	1.47Å	1.47Å
C7	C8	sing	1.53Å	1.51Å
C8	N1	sing	1.47Å	1.47Å
C3	C2	sing	1.53Å	1.52Å
N1	C2	sing	1.47Å	1.49Å
C4	C2	sing	1.53Å	1.54Å
C4	N	sing	1.47Å	1.47Å
C2	C1	sing	1.53Å	1.53Å
C1	C	sing	1.53Å	1.52Å
C4	H1	sing	1.09Å	1.10Å
C4	H2	sing	1.09Å	1.10Å
C5	H3	sing	1.09Å	1.10Å
C5	H4	sing	1.09Å	1.10Å
C6	H5	sing	1.09Å	1.10Å
C6	H6	sing	1.09Å	1.10Å
C7	H8	sing	1.09Å	1.10Å
C7	H9	sing	1.09Å	1.10Å
C8	H10	sing	1.09Å	1.10Å
C8	H11	sing	1.09Å	1.10Å
N	H12	sing	1.01Å	1.00Å
N	H13	sing	1.01Å	1.00Å
C3	H15	sing	1.09Å	1.10Å
C3	H16	sing	1.09Å	1.10Å
C3	H17	sing	1.09Å	1.10Å
C1	H18	sing	1.09Å	1.10Å
C1	H19	sing	1.09Å	1.10Å
C	H20	sing	1.09Å	1.10Å
C	H21	sing	1.09Å	1.10Å
C	H22	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C6	O	C7	109.7°	113.7°
O	C6	C5	111.5°	109.2°
O	C6	H5	109.0°	109.6°
O	C6	H6	109.0°	109.5°
O	C7	C8	111.6°	109.2°
O	C7	H8	108.9°	109.5°
O	C7	H9	108.9°	109.6°
C6	C5	N1	109.3°	109.2°
C6	C5	H3	109.5°	109.5°
C6	C5	H4	109.5°	109.5°
C5	C6	H5	109.0°	109.5°
C5	C6	H6	109.0°	109.5°
C5	N1	C8	108.9°	110.8°
C5	N1	C2	114.1°	111.0°
N1	C5	H3	109.5°	109.5°
N1	C5	H4	109.5°	109.5°
C7	C8	N1	109.3°	109.3°
C8	C7	H8	108.9°	109.5°
C8	C7	H9	109.0°	109.5°
C7	C8	H10	109.5°	109.5°
C7	C8	H11	109.5°	109.5°
C8	N1	C2	114.2°	111.0°
N1	C8	H10	109.5°	109.5°
N1	C8	H11	109.5°	109.6°
C3	C2	N1	109.3°	109.5°
C3	C2	C4	109.6°	109.5°
C3	C2	C1	110.5°	109.5°
C2	C3	H15	109.5°	109.5°
C2	C3	H16	109.5°	109.5°
C2	C3	H17	109.5°	109.5°
N1	C2	C4	105.0°	109.5°
N1	C2	C1	115.6°	109.5°
C2	C4	N	116.5°	109.5°
C4	C2	C1	106.6°	109.5°
C2	C4	H1	107.7°	109.5°
C2	C4	H2	107.7°	109.5°
N	C4	H1	107.7°	109.5°
N	C4	H2	107.7°	109.5°
C4	N	H12	109.5°	111.0°
C4	N	H13	109.5°	111.0°
C2	C1	C	115.9°	109.5°
C2	C1	H18	107.9°	109.5°
C2	C1	H19	107.9°	109.5°
C	C1	H18	107.8°	109.4°
C	C1	H19	107.9°	109.5°
C1	C	H20	109.5°	109.5°
C1	C	H21	109.5°	109.4°
C1	C	H22	109.5°	109.5°
H1	C4	H2	109.5°	109.5°
H3	C5	H4	109.5°	109.5°
H5	C6	H6	109.5°	109.5°
H8	C7	H9	109.5°	109.5°
H10	C8	H11	109.5°	109.5°
H12	N	H13	109.5°	111.0°
H15	C3	H16	109.5°	109.5°
H15	C3	H17	109.5°	109.5°
H16	C3	H17	109.5°	109.4°
H18	C1	H19	109.5°	109.5°
H20	C	H21	109.4°	109.5°
H20	C	H22	109.5°	109.5°
H21	C	H22	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	C6	C5	H5	120.3°	120.0°
O	C6	C5	H6	120.3°	120.0°
O	C6	C5	N1	59.5°	56.9°
C6	O	C7	C8	58.3°	58.7°
O	C6	C5	H3	60.5°	63.0°
O	C6	C5	H4	179.4°	176.8°
O	C6	H5	H6	119.1°	120.1°
C6	O	C7	H8	62.0°	178.6°
C6	O	C7	H9	178.6°	61.2°
C7	O	C6	C5	58.7°	58.8°
O	C7	C8	H8	120.3°	119.9°
O	C7	C8	H9	120.3°	120.0°
O	C7	C8	N1	58.6°	56.8°
C7	O	C6	H5	179.0°	61.2°
C7	O	C6	H6	61.6°	178.7°
O	C7	H8	H9	119.0°	120.2°
O	C7	C8	H10	178.5°	63.1°
O	C7	C8	H11	61.4°	176.9°
C6	C5	N1	H3	120.0°	119.9°
C6	C5	N1	H4	120.0°	120.0°
C6	C5	N1	C8	58.4°	58.6°
C6	C5	N1	C2	172.7°	177.6°
C6	C5	H3	H4	120.1°	120.1°
C5	C6	H5	H6	119.1°	120.0°
C5	N1	C8	C7	58.0°	58.6°
C5	N1	C8	C2	128.9°	123.8°
C5	N1	C2	C3	80.6°	60.0°
C5	N1	C2	C4	36.9°	60.0°
C5	N1	C2	C1	154.0°	180.0°
N1	C5	H3	H4	120.1°	120.1°
N1	C5	C6	H5	179.8°	63.1°
N1	C5	C6	H6	60.9°	176.8°
C5	N1	C8	H10	177.9°	61.3°
C5	N1	C8	H11	62.0°	178.6°
C7	C8	N1	H10	120.0°	119.9°
C7	C8	N1	H11	120.0°	120.0°
C7	C8	N1	C2	173.2°	177.6°
C8	C7	H8	H9	119.1°	120.1°
C7	C8	H10	H11	120.0°	120.1°
C8	N1	C2	C3	45.6°	63.7°
C8	N1	C2	C4	163.1°	176.3°
C8	N1	C2	C1	79.8°	56.3°
C8	N1	C5	H3	61.6°	61.3°
C8	N1	C5	H4	178.4°	178.6°
N1	C8	C7	H8	61.7°	176.7°
N1	C8	C7	H9	178.9°	63.2°
N1	C8	H10	H11	120.1°	120.2°
C3	C2	N1	C4	117.5°	120.0°
C3	C2	N1	C1	125.4°	120.0°
C3	C2	C4	C1	119.6°	120.0°
C3	C2	C4	N	173.0°	180.0°
C3	C2	C1	C	46.5°	60.0°
C3	C2	C4	H1	52.0°	60.0°
C3	C2	C4	H2	66.0°	60.0°
C2	C3	H15	H16	120.0°	120.0°
C2	C3	H15	H17	120.0°	120.0°
C2	C3	H16	H17	120.0°	120.0°
C3	C2	C1	H18	74.4°	180.0°
C3	C2	C1	H19	167.5°	60.0°
N1	C2	C4	C1	123.1°	120.0°
N1	C2	C4	N	69.7°	60.0°
N1	C2	C1	C	78.2°	180.0°
N1	C2	C4	H1	169.3°	60.0°
N1	C2	C4	H2	51.4°	180.0°
C2	N1	C5	H3	67.4°	62.5°
C2	N1	C5	H4	52.7°	57.6°
C2	N1	C8	H10	53.2°	62.5°
C2	N1	C8	H11	66.8°	57.6°
N1	C2	C3	H15	180.0°	180.0°
N1	C2	C3	H16	60.0°	60.0°
N1	C2	C3	H17	60.0°	60.0°
N1	C2	C1	H18	160.9°	60.0°
N1	C2	C1	H19	42.7°	60.0°
C2	C4	N	H1	121.0°	120.0°
C2	C4	N	H2	121.0°	120.0°
C4	C2	C1	C	165.5°	60.0°
C2	C4	H1	H2	116.8°	120.0°
C2	C4	N	H12	180.0°	56.1°
C2	C4	N	H13	60.0°	180.0°
C4	C2	C3	H15	65.4°	60.0°
C4	C2	C3	H16	174.6°	180.0°
C4	C2	C3	H17	54.6°	60.0°
C4	C2	C1	H18	44.6°	60.0°
C4	C2	C1	H19	73.5°	180.0°
N	C4	C2	C1	53.4°	60.0°
N	C4	H1	H2	116.8°	120.0°
C4	N	H12	H13	120.0°	123.9°
C2	C1	C	H18	120.9°	120.0°
C2	C1	C	H19	121.0°	120.1°
C1	C2	C4	H1	67.6°	180.0°
C1	C2	C4	H2	174.5°	60.0°
C1	C2	C3	H15	51.7°	60.0°
C1	C2	C3	H16	68.3°	60.0°
C1	C2	C3	H17	171.7°	179.9°
C2	C1	H18	H19	117.1°	120.0°
C2	C1	C	H20	180.0°	180.0°
C2	C1	C	H21	60.0°	60.0°
C2	C1	C	H22	60.0°	59.9°
C	C1	H18	H19	117.1°	120.0°
C1	C	H20	H21	120.0°	120.0°
C1	C	H20	H22	120.0°	120.1°
C1	C	H21	H22	120.0°	120.0°
H1	C4	N	H12	59.0°	176.1°
H1	C4	N	H13	179.0°	60.0°
H2	C4	N	H12	59.0°	63.9°
H2	C4	N	H13	61.1°	60.0°
H3	C5	C6	H5	59.8°	177.0°
H3	C5	C6	H6	179.2°	56.9°
H4	C5	C6	H5	60.2°	56.8°
H4	C5	C6	H6	59.1°	63.2°
H8	C7	C8	H10	58.2°	56.9°
H8	C7	C8	H11	178.3°	63.2°
H9	C7	C8	H10	61.1°	177.0°
H9	C7	C8	H11	58.9°	56.9°
H15	C3	H16	H17	120.0°	120.0°
H18	C1	C	H20	59.1°	60.0°
H18	C1	C	H21	179.1°	180.0°
H18	C1	C	H22	60.9°	60.0°
H19	C1	C	H20	59.0°	59.9°
H19	C1	C	H21	60.9°	60.1°
H19	C1	C	H22	179.1°	180.0°
H20	C	H21	H22	120.0°	120.0°

Release date:	2016-02-17
Definition date:	2015-02-11
Last modified:	2016-02-12
Release status:	REL
Processing site:	EBI
Derived from:	4Y3W