S3J

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O	C12	doub	1.21Å	1.21Å
C11	C12	sing	1.51Å	1.60Å
C11	N	sing	1.47Å	1.55Å
C12	O1	sing	1.34Å	1.28Å
C1	N	sing	1.47Å	1.54Å
C1	C	sing	1.53Å	1.53Å
N	C2	sing	1.47Å	1.55Å
C2	C3	sing	1.53Å	1.55Å
C	C4	sing	1.53Å	1.57Å
C4	C3	sing	1.53Å	1.55Å
C4	C5	sing	1.51Å	1.53Å
C5	C10	doub	1.38Å	1.41Å	Aromatic
C5	C6	sing	1.38Å	1.44Å	Aromatic
C10	C9	sing	1.38Å	1.39Å	Aromatic
C6	C7	doub	1.38Å	1.41Å	Aromatic
C9	C8	doub	1.38Å	1.39Å	Aromatic
C7	C8	sing	1.38Å	1.39Å	Aromatic
C4	H1	sing	1.09Å	1.10Å
C6	H2	sing	1.08Å	1.08Å
C7	H3	sing	1.08Å	1.08Å
C8	H4	sing	1.08Å	1.08Å
C10	H5	sing	1.08Å	1.08Å
C	H7	sing	1.09Å	1.10Å
C	H8	sing	1.09Å	1.10Å
C1	H9	sing	1.09Å	1.10Å
C1	H10	sing	1.09Å	1.10Å
C11	H11	sing	1.09Å	1.10Å
C11	H12	sing	1.09Å	1.10Å
C2	H13	sing	1.09Å	1.10Å
C2	H14	sing	1.09Å	1.10Å
C3	H15	sing	1.09Å	1.10Å
C3	H16	sing	1.09Å	1.10Å
C9	H17	sing	1.08Å	1.08Å
O1	H18	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	C12	C11	116.5°	120.0°
O	C12	O1	129.9°	120.0°
C12	C11	N	107.8°	109.5°
C11	C12	O1	113.6°	120.0°
C12	C11	H11	109.9°	109.5°
C12	C11	H12	109.9°	109.5°
C11	N	C1	111.2°	111.0°
C11	N	C2	110.8°	111.0°
N	C11	H11	109.9°	109.5°
N	C11	H12	109.9°	109.4°
C12	O1	H18	109.5°	117.0°
N	C1	C	109.7°	109.5°
C1	N	C2	112.0°	111.2°
N	C1	H9	109.4°	109.4°
N	C1	H10	109.4°	109.4°
C1	C	C4	110.5°	109.3°
C1	C	H7	109.2°	109.5°
C1	C	H8	109.2°	109.5°
C	C1	H9	109.4°	109.5°
C	C1	H10	109.4°	109.5°
N	C2	C3	113.1°	109.5°
N	C2	H13	108.5°	109.5°
N	C2	H14	108.5°	109.5°
C2	C3	C4	111.6°	109.3°
C3	C2	H13	108.5°	109.5°
C3	C2	H14	108.5°	109.4°
C2	C3	H15	109.0°	109.5°
C2	C3	H16	108.9°	109.5°
C	C4	C3	109.7°	109.1°
C	C4	C5	113.5°	109.6°
C	C4	H1	107.6°	109.5°
C4	C	H7	109.2°	109.5°
C4	C	H8	109.2°	109.5°
C3	C4	C5	110.1°	109.5°
C3	C4	H1	107.8°	109.5°
C4	C3	H15	108.9°	109.5°
C4	C3	H16	108.9°	109.5°
C4	C5	C10	118.4°	120.0°
C4	C5	C6	123.8°	120.0°
C5	C4	H1	108.0°	109.6°
C10	C5	C6	117.8°	120.0°
C5	C10	C9	121.2°	120.0°
C5	C10	H5	119.4°	120.0°
C5	C6	C7	119.8°	120.0°
C5	C6	H2	120.1°	120.0°
C10	C9	C8	120.9°	120.0°
C9	C10	H5	119.4°	120.0°
C10	C9	H17	119.6°	120.0°
C6	C7	C8	120.5°	120.0°
C7	C6	H2	120.1°	120.0°
C6	C7	H3	119.7°	120.0°
C9	C8	C7	119.6°	120.0°
C9	C8	H4	120.2°	120.0°
C8	C9	H17	119.5°	120.0°
C8	C7	H3	119.7°	120.0°
C7	C8	H4	120.2°	120.0°
H7	C	H8	109.5°	109.5°
H9	C1	H10	109.4°	109.4°
H11	C11	H12	109.4°	109.4°
H13	C2	H14	109.5°	109.4°
H15	C3	H16	109.5°	109.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	C12	C11	O1	179.7°	179.9°
O	C12	C11	N	162.6°	0.0°
O	C12	C11	H11	42.8°	120.1°
O	C12	C11	H12	77.7°	120.0°
O	C12	O1	H18	0.0°	0.1°
C12	C11	N	H11	119.8°	120.0°
C12	C11	N	H12	119.7°	120.0°
C12	C11	N	C1	85.5°	65.8°
C12	C11	N	C2	149.1°	170.0°
C12	C11	H11	H12	120.7°	120.0°
C11	C12	O1	H18	179.6°	179.9°
N	C11	C12	O1	17.7°	179.9°
C11	N	C1	C2	124.7°	124.1°
C11	N	C1	C	179.4°	174.2°
C11	N	C2	C3	175.9°	174.1°
C11	N	C1	H9	59.3°	54.1°
C11	N	C1	H10	60.6°	65.8°
N	C11	H11	H12	120.8°	120.0°
C11	N	C2	H13	55.4°	65.8°
C11	N	C2	H14	63.6°	54.1°
O1	C12	C11	H11	137.5°	60.0°
O1	C12	C11	H12	102.0°	60.0°
N	C1	C	H9	120.0°	120.0°
N	C1	C	H10	120.1°	120.0°
C1	N	C2	C3	51.0°	61.8°
N	C1	C	C4	61.1°	59.2°
N	C1	C	H7	59.1°	179.1°
N	C1	C	H8	178.8°	60.8°
N	C1	H9	H10	119.9°	119.9°
C1	N	C11	H11	34.2°	174.2°
C1	N	C11	H12	154.7°	54.2°
C1	N	C2	H13	69.5°	58.3°
C1	N	C2	H14	171.5°	178.3°
C	C1	N	C2	56.0°	61.7°
C1	C	C4	H7	120.2°	119.9°
C1	C	C4	H8	120.1°	120.0°
C1	C	C4	C3	60.4°	57.7°
C1	C	C4	C5	176.0°	177.6°
C1	C	C4	H1	56.6°	62.2°
C1	C	H7	H8	119.5°	120.1°
C	C1	H9	H10	119.9°	120.0°
N	C2	C3	H13	120.5°	120.1°
N	C2	C3	H14	120.5°	120.0°
N	C2	C3	C4	50.2°	59.2°
C2	N	C1	H9	176.0°	178.2°
C2	N	C1	H10	64.1°	58.3°
C2	N	C11	H11	91.1°	50.0°
C2	N	C11	H12	29.4°	70.0°
N	C2	H13	H14	118.3°	120.0°
N	C2	C3	H15	170.5°	60.8°
N	C2	C3	H16	70.1°	179.1°
C2	C3	C4	C	54.1°	57.6°
C2	C3	C4	H15	120.3°	119.9°
C2	C3	C4	H16	120.3°	119.9°
C2	C3	C4	C5	179.6°	177.6°
C2	C3	C4	H1	62.7°	62.3°
C3	C2	H13	H14	118.4°	119.9°
C2	C3	H15	H16	119.0°	120.1°
C	C4	C3	C5	125.5°	119.9°
C	C4	C3	H1	116.8°	119.9°
C	C4	C5	H1	119.2°	120.2°
C	C4	C5	C10	167.2°	120.3°
C	C4	C5	C6	10.7°	59.4°
C4	C	H7	H8	119.5°	120.1°
C4	C	C1	H9	178.9°	179.2°
C4	C	C1	H10	59.0°	60.8°
C	C4	C3	H15	174.4°	62.3°
C	C4	C3	H16	66.2°	177.5°
C3	C4	C5	H1	117.5°	120.1°
C3	C4	C5	C10	69.5°	120.0°
C3	C4	C5	C6	112.6°	60.3°
C3	C4	C	H7	59.8°	177.6°
C3	C4	C	H8	179.5°	62.3°
C4	C3	C2	H13	70.3°	60.9°
C4	C3	C2	H14	170.7°	179.2°
C4	C3	H15	H16	119.0°	120.1°
C4	C5	C10	C6	178.1°	179.7°
C4	C5	C10	C9	177.1°	179.8°
C4	C5	C6	C7	177.2°	180.0°
C4	C5	C6	H2	2.8°	0.1°
C4	C5	C10	H5	2.9°	0.1°
C5	C4	C	H7	63.8°	62.5°
C5	C4	C	H8	55.9°	57.6°
C5	C4	C3	H15	60.0°	57.6°
C5	C4	C3	H16	59.3°	62.5°
C5	C10	C9	H5	180.0°	179.7°
C10	C5	C6	C7	0.8°	0.3°
C5	C10	C9	C8	0.3°	0.5°
C10	C5	C4	H1	48.1°	0.1°
C10	C5	C6	H2	179.2°	179.7°
C5	C10	C9	H17	179.7°	180.0°
C6	C5	C10	C9	1.0°	0.6°
C5	C6	C7	H2	180.0°	179.9°
C5	C6	C7	C8	0.2°	0.1°
C6	C5	C4	H1	129.9°	179.6°
C5	C6	C7	H3	179.9°	179.9°
C6	C5	C10	H5	179.0°	179.7°
C10	C9	C8	H17	180.0°	179.5°
C10	C9	C8	C7	0.7°	0.3°
C10	C9	C8	H4	179.3°	179.8°
C6	C7	C8	C9	0.9°	0.0°
C6	C7	C8	H3	180.0°	180.0°
C6	C7	C8	H4	179.1°	180.0°
C9	C8	C7	H4	180.0°	180.0°
C9	C8	C7	H3	179.1°	180.0°
C8	C9	C10	H5	179.7°	179.8°
C8	C7	C6	H2	179.8°	180.0°
C7	C8	C9	H17	179.3°	179.7°
H1	C4	C	H7	176.8°	57.7°
H1	C4	C	H8	63.5°	177.8°
H1	C4	C3	H15	57.6°	177.8°
H1	C4	C3	H16	176.9°	57.6°
H2	C6	C7	H3	0.1°	0.0°
H3	C7	C8	H4	0.9°	0.0°
H4	C8	C9	H17	0.7°	0.3°
H5	C10	C9	H17	0.3°	0.3°
H7	C	C1	H9	61.0°	60.8°
H7	C	C1	H10	179.1°	59.2°
H8	C	C1	H9	58.7°	59.2°
H8	C	C1	H10	61.2°	179.2°
H13	C2	C3	H15	50.0°	179.2°
H13	C2	C3	H16	169.4°	59.0°
H14	C2	C3	H15	68.9°	59.3°
H14	C2	C3	H16	50.4°	60.9°

Release date:	2020-04-22
Definition date:	2020-03-04
Last modified:	2020-04-17
Release status:	REL
Processing site:	RCSB
Derived from:	5RAS