HH4

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C3	C1	sing	1.53Å	1.53Å
C2	C1	sing	1.53Å	1.53Å
C1	C4	sing	1.51Å	1.53Å
C1	C	sing	1.53Å	1.54Å
C4	C5	doub	1.38Å	1.39Å	Aromatic
C4	C9	sing	1.38Å	1.39Å	Aromatic
C5	C6	sing	1.38Å	1.38Å	Aromatic
C9	C8	doub	1.38Å	1.39Å	Aromatic
C6	C7	doub	1.40Å	1.39Å	Aromatic
C8	C7	sing	1.40Å	1.39Å	Aromatic
C7	C10	sing	1.47Å	1.49Å
O1	C13	doub	1.21Å	1.28Å
C10	O2	doub	1.21Å	1.22Å
C10	C11	sing	1.51Å	1.50Å
C11	C12	sing	1.53Å	1.52Å
C13	O	sing	1.34Å	1.24Å
C13	C12	sing	1.51Å	1.51Å
C2	H1	sing	1.09Å	1.10Å
C2	H2	sing	1.09Å	1.10Å
C2	H3	sing	1.09Å	1.10Å
C3	H4	sing	1.09Å	1.10Å
C3	H5	sing	1.09Å	1.10Å
C3	H6	sing	1.09Å	1.10Å
C6	H7	sing	1.08Å	1.08Å
C8	H8	sing	1.08Å	1.08Å
C12	H9	sing	1.09Å	1.10Å
C12	H10	sing	1.09Å	1.10Å
C9	H11	sing	1.08Å	1.08Å
C5	H12	sing	1.08Å	1.08Å
C11	H13	sing	1.09Å	1.10Å
C11	H14	sing	1.09Å	1.10Å
O	H15	sing	0.97Å	0.95Å
C	H16	sing	1.09Å	1.10Å
C	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)
C3	C1	C2	108.7°	109.5°
C3	C1	C4	109.2°	109.5°
C3	C1	C	107.4°	109.4°
C1	C3	H4	109.5°	109.5°
C1	C3	H5	109.5°	109.5°
C1	C3	H6	109.5°	109.5°
C2	C1	C4	113.0°	109.5°
C2	C1	C	110.0°	109.5°
C1	C2	H1	109.5°	109.5°
C1	C2	H2	109.5°	109.5°
C1	C2	H3	109.4°	109.5°
C4	C1	C	108.4°	109.5°
C1	C4	C5	118.3°	119.8°
C1	C4	C9	123.2°	119.8°
C1	C	H16	109.5°	109.5°
C1	C	H17	109.5°	109.4°
C1	C	H18	109.5°	109.4°
C5	C4	C9	118.2°	120.4°
C4	C5	C6	121.1°	120.2°
C4	C5	H12	119.5°	120.0°
C4	C9	C8	120.7°	120.2°
C4	C9	H11	119.6°	119.9°
C5	C6	C7	120.6°	119.8°
C5	C6	H7	119.7°	120.1°
C6	C5	H12	119.4°	119.9°
C9	C8	C7	120.5°	119.8°
C9	C8	H8	119.8°	120.1°
C8	C9	H11	119.7°	119.9°
C6	C7	C8	118.7°	119.6°
C6	C7	C10	117.5°	120.2°
C7	C6	H7	119.7°	120.1°
C8	C7	C10	123.8°	120.1°
C7	C8	H8	119.8°	120.1°
C7	C10	O2	120.5°	120.0°
C7	C10	C11	119.0°	120.0°
O1	C13	O	124.7°	120.0°
O1	C13	C12	120.1°	120.0°
O2	C10	C11	120.5°	120.0°
C10	C11	C12	112.3°	109.5°
C10	C11	H13	108.8°	109.5°
C10	C11	H14	108.8°	109.5°
C11	C12	C13	113.8°	109.5°
C11	C12	H9	108.4°	109.4°
C11	C12	H10	108.4°	109.5°
C12	C11	H13	108.7°	109.4°
C12	C11	H14	108.7°	109.5°
O	C13	C12	115.2°	120.0°
C13	O	H15	109.5°	117.1°
C13	C12	H9	108.4°	109.5°
C13	C12	H10	108.4°	109.5°
H1	C2	H2	109.4°	109.5°
H1	C2	H3	109.5°	109.5°
H2	C2	H3	109.5°	109.4°
H4	C3	H5	109.5°	109.5°
H4	C3	H6	109.5°	109.5°
H5	C3	H6	109.4°	109.5°
H9	C12	H10	109.5°	109.5°
H13	C11	H14	109.5°	109.5°
H16	C	H17	109.4°	109.5°
H16	C	H18	109.5°	109.5°
H17	C	H18	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C3	C1	C2	C4	121.4°	120.0°
C3	C1	C2	C	117.3°	119.9°
C3	C1	C4	C	116.7°	119.9°
C3	C1	C4	C5	49.4°	180.0°
C3	C1	C4	C9	136.7°	0.3°
C3	C1	C2	H1	180.0°	60.0°
C3	C1	C2	H2	60.0°	180.0°
C3	C1	C2	H3	60.0°	60.1°
C1	C3	H4	H5	120.0°	120.0°
C1	C3	H4	H6	120.0°	120.0°
C1	C3	H5	H6	120.0°	120.0°
C3	C1	C	H16	180.0°	60.0°
C3	C1	C	H17	60.0°	60.1°
C3	C1	C	H18	60.0°	180.0°
C2	C1	C4	C	122.2°	120.0°
C2	C1	C4	C5	170.5°	60.0°
C2	C1	C4	C9	15.6°	119.7°
C1	C2	H1	H2	120.0°	120.0°
C1	C2	H1	H3	120.0°	120.0°
C1	C2	H2	H3	120.0°	120.0°
C2	C1	C3	H4	180.0°	60.0°
C2	C1	C3	H5	60.0°	180.0°
C2	C1	C3	H6	60.0°	60.0°
C2	C1	C	H16	61.9°	59.9°
C2	C1	C	H17	58.1°	180.0°
C2	C1	C	H18	178.1°	60.1°
C1	C4	C5	C9	174.2°	179.7°
C1	C4	C5	C6	171.6°	179.7°
C1	C4	C9	C8	169.8°	179.7°
C4	C1	C2	H1	58.6°	180.0°
C4	C1	C2	H2	61.4°	60.0°
C4	C1	C2	H3	178.6°	60.0°
C4	C1	C3	H4	56.3°	60.0°
C4	C1	C3	H5	176.3°	60.0°
C4	C1	C3	H6	63.7°	180.0°
C1	C4	C9	H11	10.2°	0.3°
C1	C4	C5	H12	8.4°	0.2°
C4	C1	C	H16	62.2°	180.0°
C4	C1	C	H17	177.9°	59.9°
C4	C1	C	H18	57.9°	60.0°
C	C1	C4	C5	67.3°	60.0°
C	C1	C4	C9	106.6°	120.3°
C	C1	C2	H1	62.7°	59.9°
C	C1	C2	H2	177.3°	60.1°
C	C1	C2	H3	57.4°	180.0°
C	C1	C3	H4	61.0°	180.0°
C	C1	C3	H5	59.0°	60.0°
C	C1	C3	H6	179.0°	60.0°
C1	C	H16	H17	120.0°	120.0°
C1	C	H16	H18	120.0°	120.0°
C1	C	H17	H18	120.0°	119.9°
C4	C5	C6	H12	180.0°	179.9°
C5	C4	C9	C8	4.0°	0.0°
C4	C5	C6	C7	1.5°	0.0°
C4	C5	C6	H7	178.5°	180.0°
C5	C4	C9	H11	176.0°	180.0°
C9	C4	C5	C6	2.6°	0.0°
C4	C9	C8	H11	180.0°	179.9°
C4	C9	C8	C7	1.4°	0.1°
C4	C9	C8	H8	178.5°	180.0°
C9	C4	C5	H12	177.4°	179.9°
C5	C6	C7	H7	180.0°	180.0°
C5	C6	C7	C8	4.1°	0.0°
C5	C6	C7	C10	173.8°	180.0°
C9	C8	C7	C6	2.6°	0.1°
C9	C8	C7	H8	180.0°	179.9°
C9	C8	C7	C10	175.2°	180.0°
C6	C7	C8	C10	177.8°	180.0°
C6	C7	C10	O2	5.7°	0.1°
C6	C7	C10	C11	176.1°	180.0°
C6	C7	C8	H8	177.4°	180.0°
C7	C6	C5	H12	178.5°	179.9°
C8	C7	C10	O2	176.5°	180.0°
C8	C7	C10	C11	1.7°	0.0°
C8	C7	C6	H7	175.9°	180.0°
C7	C8	C9	H11	178.5°	180.0°
C7	C10	O2	C11	178.1°	179.9°
C7	C10	C11	C12	176.1°	180.0°
C10	C7	C6	H7	6.2°	0.0°
C10	C7	C8	H8	4.8°	0.0°
C7	C10	C11	H13	63.5°	60.0°
C7	C10	C11	H14	55.7°	60.0°
O1	C13	C12	C11	23.2°	0.0°
O1	C13	O	C12	179.2°	180.0°
O1	C13	C12	H9	97.4°	120.0°
O1	C13	C12	H10	143.8°	120.0°
O1	C13	O	H15	0.0°	0.0°
O2	C10	C11	C12	5.7°	0.0°
O2	C10	C11	H13	114.7°	120.0°
O2	C10	C11	H14	126.2°	120.0°
C10	C11	C12	H13	120.4°	120.0°
C10	C11	C12	H14	120.4°	120.0°
C10	C11	C12	C13	70.5°	180.0°
C10	C11	C12	H9	168.8°	60.0°
C10	C11	C12	H10	50.1°	60.0°
C10	C11	H13	H14	118.7°	120.0°
C11	C12	C13	O	157.5°	180.0°
C11	C12	C13	H9	120.6°	120.0°
C11	C12	C13	H10	120.6°	120.0°
C11	C12	H9	H10	118.0°	120.0°
C12	C11	H13	H14	118.7°	120.0°
O	C13	C12	H9	81.9°	60.0°
O	C13	C12	H10	36.9°	60.0°
C13	C12	H9	H10	118.0°	120.0°
C13	C12	C11	H13	49.9°	60.0°
C13	C12	C11	H14	169.1°	60.0°
C12	C13	O	H15	179.2°	179.9°
H1	C2	H2	H3	120.0°	120.0°
H4	C3	H5	H6	120.0°	120.0°
H7	C6	C5	H12	1.5°	0.0°
H8	C8	C9	H11	1.5°	0.1°
H9	C12	C11	H13	70.7°	180.0°
H9	C12	C11	H14	48.4°	60.0°
H10	C12	C11	H13	170.5°	60.0°
H10	C12	C11	H14	70.3°	180.0°
H16	C	H17	H18	120.0°	120.1°

Release date:	2018-07-18
Definition date:	2018-07-02
Last modified:	2018-07-13
Release status:	REL
Processing site:	RCSB
Derived from:	6DXH