HGE

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	C1	sing	1.53Å	1.54Å
C1	O	sing	1.45Å	1.38Å
O	C2	sing	1.34Å	1.41Å
O1	C2	doub	1.21Å	1.23Å
C2	C3	sing	1.51Å	1.56Å
C4	C3	sing	1.53Å	1.50Å
C4	C5	sing	1.53Å	1.53Å
C3	C7	sing	1.53Å	1.49Å
C5	N	sing	1.47Å	1.45Å
C7	C6	sing	1.53Å	1.52Å
C6	N	sing	1.47Å	1.46Å
N2	C11	doub	1.32Å	1.36Å	Aromatic
N2	C8	sing	1.33Å	1.31Å	Aromatic
N	C8	sing	1.39Å	1.48Å
C11	C10	sing	1.38Å	1.36Å	Aromatic
C8	C9	doub	1.39Å	1.40Å	Aromatic
C10	N1	doub	1.32Å	1.34Å	Aromatic
C9	N1	sing	1.32Å	1.33Å	Aromatic
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	H7	sing	1.09Å	1.10Å
C7	H8	sing	1.09Å	1.10Å
C10	H9	sing	1.08Å	1.08Å
C1	H10	sing	1.09Å	1.10Å
C1	H11	sing	1.09Å	1.10Å
C	H12	sing	1.09Å	1.10Å
C	H13	sing	1.09Å	1.10Å
C	H14	sing	1.09Å	1.10Å
C3	H15	sing	1.09Å	1.10Å
C11	H16	sing	1.08Å	1.08Å
C9	H17	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	C1	O	108.6°	109.5°
C	C1	H10	109.7°	109.5°
C	C1	H11	109.7°	109.5°
C1	C	H12	109.5°	109.5°
C1	C	H13	109.5°	109.5°
C1	C	H14	109.4°	109.5°
C1	O	C2	114.1°	117.0°
O	C1	H10	109.7°	109.5°
O	C1	H11	109.7°	109.4°
O	C2	O1	119.7°	120.0°
O	C2	C3	120.4°	120.0°
O1	C2	C3	120.0°	120.0°
C2	C3	C4	108.6°	109.5°
C2	C3	C7	109.3°	109.6°
C2	C3	H15	108.1°	109.6°
C3	C4	C5	115.6°	109.3°
C4	C3	C7	113.0°	109.1°
C3	C4	H1	107.9°	109.5°
C3	C4	H2	107.9°	109.5°
C4	C3	H15	108.8°	109.5°
C4	C5	N	115.5°	109.5°
C5	C4	H1	107.9°	109.5°
C5	C4	H2	107.9°	109.5°
C4	C5	H3	107.9°	109.5°
C4	C5	H4	107.9°	109.5°
C3	C7	C6	112.3°	109.3°
C3	C7	H7	108.7°	109.4°
C3	C7	H8	108.7°	109.6°
C7	C3	H15	108.9°	109.6°
C5	N	C6	114.7°	111.2°
C5	N	C8	117.7°	111.0°
N	C5	H3	108.0°	109.5°
N	C5	H4	108.0°	109.4°
C7	C6	N	111.5°	109.5°
C7	C6	H5	109.0°	109.4°
C7	C6	H6	109.0°	109.5°
C6	C7	H7	108.7°	109.5°
C6	C7	H8	108.8°	109.5°
C6	N	C8	118.6°	111.0°
N	C6	H5	108.9°	109.5°
N	C6	H6	109.0°	109.4°
C11	N2	C8	120.6°	119.9°
N2	C11	C10	119.8°	120.1°
N2	C11	H16	120.1°	119.9°
N2	C8	N	119.8°	120.1°
N2	C8	C9	119.3°	119.8°
N	C8	C9	121.0°	120.1°
C11	C10	N1	120.3°	120.2°
C11	C10	H9	119.9°	119.9°
C10	C11	H16	120.1°	120.0°
C8	C9	N1	120.6°	119.9°
C8	C9	H17	119.7°	120.0°
C10	N1	C9	119.4°	120.1°
N1	C10	H9	119.9°	119.9°
N1	C9	H17	119.7°	120.1°
H1	C4	H2	109.5°	109.6°
H3	C5	H4	109.5°	109.5°
H5	C6	H6	109.5°	109.5°
H7	C7	H8	109.5°	109.5°
H10	C1	H11	109.5°	109.5°
H12	C	H13	109.4°	109.5°
H12	C	H14	109.5°	109.4°
H13	C	H14	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	C1	O	H10	119.9°	120.0°
C	C1	O	H11	119.9°	120.0°
C	C1	O	C2	157.8°	180.0°
C	C1	H10	H11	120.4°	120.0°
C1	C	H12	H13	120.0°	120.0°
C1	C	H12	H14	120.0°	120.0°
C1	C	H13	H14	120.0°	120.0°
C1	O	C2	O1	17.2°	0.0°
C1	O	C2	C3	162.9°	180.0°
O	C1	H10	H11	120.4°	120.0°
O	C1	C	H12	180.0°	60.0°
O	C1	C	H13	60.0°	180.0°
O	C1	C	H14	60.0°	60.0°
O	C2	O1	C3	179.9°	180.0°
O	C2	C3	C4	91.3°	180.0°
O	C2	C3	C7	145.1°	60.3°
C2	O	C1	H10	38.0°	60.0°
C2	O	C1	H11	82.3°	60.0°
O	C2	C3	H15	26.6°	59.9°
O1	C2	C3	C4	88.7°	0.0°
O1	C2	C3	C7	35.0°	119.7°
O1	C2	C3	H15	153.5°	120.1°
C2	C3	C4	C7	121.5°	119.9°
C2	C3	C4	H15	117.5°	120.2°
C2	C3	C4	C5	146.6°	62.2°
C2	C3	C7	H15	117.9°	120.2°
C2	C3	C7	C6	95.6°	62.2°
C2	C3	C4	H1	25.7°	177.8°
C2	C3	C4	H2	92.4°	57.7°
C2	C3	C7	H7	143.9°	57.7°
C2	C3	C7	H8	24.8°	177.8°
C3	C4	C5	H1	120.9°	120.0°
C3	C4	C5	H2	120.9°	119.9°
C4	C3	C7	H15	121.0°	119.9°
C3	C4	C5	N	44.2°	59.2°
C4	C3	C7	C6	25.4°	57.7°
C3	C4	H1	H2	117.2°	120.1°
C3	C4	C5	H3	165.1°	60.8°
C3	C4	C5	H4	76.7°	179.2°
C4	C3	C7	H7	95.0°	177.6°
C4	C3	C7	H8	145.9°	62.3°
C5	C4	C3	C7	25.2°	57.7°
C4	C5	N	H3	120.9°	120.1°
C4	C5	N	H4	120.9°	120.0°
C4	C5	N	C6	7.5°	61.7°
C4	C5	N	C8	139.2°	174.2°
C5	C4	H1	H2	117.2°	120.1°
C4	C5	H3	H4	117.2°	120.0°
C5	C4	C3	H15	95.9°	177.6°
C3	C7	C6	H7	120.4°	119.9°
C3	C7	C6	H8	120.4°	120.1°
C3	C7	C6	N	62.7°	59.2°
C7	C3	C4	H1	95.7°	62.3°
C7	C3	C4	H2	146.1°	177.6°
C3	C7	C6	H5	177.0°	179.3°
C3	C7	C6	H6	57.6°	60.8°
C3	C7	H7	H8	118.7°	120.1°
C5	N	C6	C7	44.0°	61.7°
C5	N	C6	C8	146.4°	124.1°
C5	N	C8	N2	15.2°	0.1°
C5	N	C8	C9	165.4°	180.0°
N	C5	C4	H1	76.7°	60.8°
N	C5	C4	H2	165.0°	179.1°
N	C5	H3	H4	117.3°	119.9°
C5	N	C6	H5	164.3°	178.3°
C5	N	C6	H6	76.3°	58.3°
C7	C6	N	H5	120.3°	120.0°
C7	C6	N	H6	120.3°	120.0°
C7	C6	N	C8	169.6°	174.2°
C7	C6	H5	H6	119.1°	120.0°
C6	C7	H7	H8	118.7°	120.1°
C6	C7	C3	H15	146.4°	177.6°
C6	N	C8	N2	130.2°	124.3°
C6	N	C8	C9	49.2°	55.8°
C6	N	C5	H3	128.4°	58.3°
C6	N	C5	H4	113.4°	178.3°
N	C6	H5	H6	119.1°	120.0°
N	C6	C7	H7	57.7°	179.1°
N	C6	C7	H8	176.9°	60.8°
C11	N2	C8	N	179.9°	180.0°
N2	C11	C10	H16	180.0°	180.0°
C11	N2	C8	C9	0.5°	0.1°
N2	C11	C10	N1	0.4°	0.0°
N2	C11	C10	H9	179.6°	180.0°
N2	C8	N	C9	179.4°	179.9°
C8	N2	C11	C10	0.6°	0.1°
N2	C8	C9	N1	0.3°	0.1°
C8	N2	C11	H16	179.4°	180.0°
N2	C8	C9	H17	179.7°	180.0°
N	C8	C9	N1	179.7°	179.9°
C8	N	C5	H3	18.4°	65.8°
C8	N	C5	H4	99.9°	54.2°
C8	N	C6	H5	49.3°	54.2°
C8	N	C6	H6	70.2°	65.8°
N	C8	C9	H17	0.3°	0.1°
C11	C10	N1	H9	180.0°	179.9°
C11	C10	N1	C9	0.2°	0.1°
C8	C9	N1	C10	0.1°	0.0°
C8	C9	N1	H17	180.0°	179.9°
N1	C10	C11	H16	179.6°	179.9°
C10	N1	C9	H17	179.8°	179.9°
C9	N1	C10	H9	179.8°	180.0°
H1	C4	C5	H3	44.2°	179.2°
H1	C4	C5	H4	162.4°	59.2°
H1	C4	C3	H15	143.2°	57.6°
H2	C4	C5	H3	74.1°	59.0°
H2	C4	C5	H4	44.2°	61.0°
H2	C4	C3	H15	25.0°	62.5°
H5	C6	C7	H7	62.6°	60.9°
H5	C6	C7	H8	56.6°	59.2°
H6	C6	C7	H7	178.0°	59.1°
H6	C6	C7	H8	62.8°	179.2°
H7	C7	C3	H15	26.0°	62.5°
H8	C7	C3	H15	93.1°	57.5°
H9	C10	C11	H16	0.4°	0.0°
H10	C1	C	H12	60.1°	60.0°
H10	C1	C	H13	59.9°	60.0°
H10	C1	C	H14	179.8°	180.0°
H11	C1	C	H12	60.1°	180.0°
H11	C1	C	H13	179.9°	60.0°
H11	C1	C	H14	59.9°	60.0°
H12	C	H13	H14	120.0°	120.0°

Release date:	2019-01-23
Definition date:	2018-12-05
Last modified:	2019-01-18
Release status:	REL
Processing site:	EBI
Derived from:	6Q3W