S2V

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O2	C7	doub	1.21Å	1.21Å
C2	C3	sing	1.53Å	1.51Å
C2	N1	sing	1.47Å	1.50Å
C6	N1	sing	1.47Å	1.50Å
C6	C5	sing	1.53Å	1.51Å
C4	C3	sing	1.53Å	1.51Å
C4	C5	sing	1.53Å	1.51Å
C4	O1	sing	1.45Å	1.46Å
N1	C1	sing	1.47Å	1.49Å
C7	O1	sing	1.35Å	1.34Å
C7	C8	sing	1.48Å	1.48Å
C8	C13	doub	1.40Å	1.39Å	Aromatic
C8	C9	sing	1.40Å	1.39Å	Aromatic
C13	C12	sing	1.38Å	1.36Å	Aromatic
C9	C10	doub	1.38Å	1.38Å	Aromatic
C12	F1	sing	1.35Å	1.36Å
C12	C11	doub	1.39Å	1.37Å	Aromatic
C10	C11	sing	1.38Å	1.38Å	Aromatic
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
C10	H7	sing	1.08Å	1.08Å
C13	H8	sing	1.08Å	1.08Å
C1	H9	sing	1.09Å	1.10Å
C1	H10	sing	1.09Å	1.10Å
C1	H11	sing	1.09Å	1.10Å
C11	H12	sing	1.08Å	1.08Å
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

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O2	C7	O1	123.8°	120.0°
O2	C7	C8	124.7°	120.0°
C3	C2	N1	112.0°	109.5°
C2	C3	C4	111.8°	109.2°
C3	C2	H13	108.8°	109.5°
C3	C2	H14	108.8°	109.5°
C2	C3	H15	108.9°	109.5°
C2	C3	H16	108.9°	109.5°
C2	N1	C6	111.3°	111.2°
C2	N1	C1	112.2°	111.0°
N1	C2	H13	108.8°	109.4°
N1	C2	H14	108.8°	109.5°
N1	C6	C5	111.1°	109.5°
C6	N1	C1	112.0°	111.0°
N1	C6	H5	109.0°	109.5°
N1	C6	H6	109.1°	109.4°
C6	C5	C4	111.2°	109.3°
C6	C5	H3	109.1°	109.5°
C6	C5	H4	109.0°	109.5°
C5	C6	H5	109.1°	109.5°
C5	C6	H6	109.1°	109.4°
C3	C4	C5	111.5°	109.1°
C3	C4	O1	106.6°	109.6°
C3	C4	H2	110.0°	109.5°
C4	C3	H15	108.9°	109.5°
C4	C3	H16	108.9°	109.5°
C5	C4	O1	108.1°	109.5°
C5	C4	H2	110.0°	109.5°
C4	C5	H3	109.0°	109.5°
C4	C5	H4	109.0°	109.5°
C4	O1	C7	117.8°	117.0°
O1	C4	H2	110.6°	109.6°
N1	C1	H9	109.5°	109.5°
N1	C1	H10	109.5°	109.5°
N1	C1	H11	109.5°	109.5°
O1	C7	C8	111.5°	120.0°
C7	C8	C13	119.2°	120.1°
C7	C8	C9	121.1°	120.1°
C13	C8	C9	119.7°	119.8°
C8	C13	C12	118.5°	119.8°
C8	C13	H8	120.7°	120.1°
C8	C9	C10	120.0°	119.9°
C8	C9	H17	120.0°	120.1°
C13	C12	F1	118.2°	119.9°
C13	C12	C11	123.0°	120.1°
C12	C13	H8	120.7°	120.1°
C9	C10	C11	120.3°	120.2°
C9	C10	H7	119.8°	119.9°
C10	C9	H17	120.0°	120.0°
F1	C12	C11	118.8°	119.9°
C12	C11	C10	118.4°	120.3°
C12	C11	H12	120.8°	119.9°
C11	C10	H7	119.9°	119.9°
C10	C11	H12	120.8°	119.8°
H3	C5	H4	109.5°	109.5°
H5	C6	H6	109.5°	109.4°
H9	C1	H10	109.4°	109.5°
H9	C1	H11	109.5°	109.5°
H10	C1	H11	109.5°	109.4°
H13	C2	H14	109.5°	109.5°
H15	C3	H16	109.5°	109.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2	C7	O1	C4	48.5°	0.0°
O2	C7	O1	C8	179.7°	180.0°
O2	C7	C8	C13	38.9°	0.0°
O2	C7	C8	C9	140.6°	179.7°
C3	C2	N1	H13	120.4°	120.0°
C3	C2	N1	H14	120.4°	120.0°
C3	C2	N1	C6	54.7°	61.7°
C2	C3	C4	H15	120.3°	120.0°
C2	C3	C4	H16	120.4°	119.9°
C2	C3	C4	C5	52.9°	57.7°
C2	C3	C4	O1	170.6°	62.2°
C3	C2	N1	C1	71.8°	174.1°
C2	C3	C4	H2	69.4°	177.6°
C3	C2	H13	H14	118.8°	120.0°
C2	C3	H15	H16	119.0°	120.1°
C2	N1	C6	C1	126.5°	124.1°
C2	N1	C6	C5	56.3°	61.7°
N1	C2	C3	C4	53.0°	59.2°
C2	N1	C6	H5	63.9°	178.2°
C2	N1	C6	H6	176.6°	58.3°
C2	N1	C1	H9	180.0°	175.8°
C2	N1	C1	H10	60.0°	55.7°
C2	N1	C1	H11	60.0°	64.2°
N1	C2	H13	H14	118.8°	120.0°
N1	C2	C3	H15	67.3°	60.8°
N1	C2	C3	H16	173.3°	179.1°
N1	C6	C5	H5	120.2°	120.1°
N1	C6	C5	H6	120.3°	120.0°
N1	C6	C5	C4	56.4°	59.1°
N1	C6	C5	H3	176.7°	179.1°
N1	C6	C5	H4	63.8°	60.8°
N1	C6	H5	H6	119.3°	119.9°
C6	N1	C1	H9	54.0°	59.9°
C6	N1	C1	H10	173.9°	180.0°
C6	N1	C1	H11	66.1°	60.1°
C6	N1	C2	H13	65.7°	58.3°
C6	N1	C2	H14	175.1°	178.3°
C6	C5	C4	C3	54.7°	57.7°
C6	C5	C4	H3	120.3°	120.0°
C6	C5	C4	H4	120.2°	120.0°
C6	C5	C4	O1	171.6°	62.3°
C5	C6	N1	C1	70.2°	174.1°
C6	C5	C4	H2	67.6°	177.5°
C6	C5	H3	H4	119.2°	120.1°
C5	C6	H5	H6	119.3°	119.9°
C3	C4	C5	O1	116.9°	120.0°
C3	C4	C5	H2	122.3°	119.8°
C3	C4	O1	H2	119.6°	120.2°
C3	C4	O1	C7	176.0°	150.0°
C3	C4	C5	H3	175.0°	177.6°
C3	C4	C5	H4	65.5°	62.3°
C4	C3	C2	H13	67.4°	60.8°
C4	C3	C2	H14	173.4°	179.2°
C4	C3	H15	H16	118.9°	120.1°
C5	C4	O1	H2	120.5°	120.1°
C5	C4	O1	C7	56.0°	90.3°
C4	C5	H3	H4	119.2°	120.1°
C4	C5	C6	H5	63.8°	179.3°
C4	C5	C6	H6	176.7°	60.8°
C5	C4	C3	H15	67.4°	62.2°
C5	C4	C3	H16	173.2°	177.6°
C4	O1	C7	C8	131.2°	180.0°
O1	C4	C5	H3	68.2°	57.7°
O1	C4	C5	H4	51.3°	177.8°
O1	C4	C3	H15	50.3°	177.8°
O1	C4	C3	H16	69.0°	57.7°
C1	N1	C6	H5	169.5°	54.0°
C1	N1	C6	H6	50.1°	65.9°
N1	C1	H9	H10	120.0°	120.1°
N1	C1	H9	H11	120.0°	120.0°
N1	C1	H10	H11	120.0°	120.0°
C1	N1	C2	H13	167.9°	65.9°
C1	N1	C2	H14	48.6°	54.1°
O1	C7	C8	C13	141.4°	180.0°
O1	C7	C8	C9	39.1°	0.2°
C7	O1	C4	H2	64.5°	29.8°
C7	C8	C13	C9	179.5°	179.8°
C7	C8	C13	C12	179.7°	179.9°
C7	C8	C9	C10	179.3°	179.9°
C7	C8	C13	H8	0.3°	0.0°
C7	C8	C9	H17	0.7°	0.0°
C8	C13	C12	H8	180.0°	179.9°
C13	C8	C9	C10	0.2°	0.3°
C8	C13	C12	F1	179.7°	180.0°
C8	C13	C12	C11	0.8°	0.0°
C13	C8	C9	H17	179.8°	179.8°
C9	C8	C13	C12	0.2°	0.3°
C8	C9	C10	H17	180.0°	180.0°
C8	C9	C10	C11	0.1°	0.0°
C8	C9	C10	H7	179.9°	179.7°
C9	C8	C13	H8	179.8°	179.8°
C13	C12	F1	C11	178.9°	180.0°
C13	C12	C11	C10	1.1°	0.3°
C13	C12	C11	H12	178.9°	179.7°
C9	C10	C11	C12	0.7°	0.3°
C9	C10	C11	H7	180.0°	179.7°
C9	C10	C11	H12	179.3°	179.7°
F1	C12	C11	C10	179.9°	179.7°
F1	C12	C13	H8	0.3°	0.1°
F1	C12	C11	H12	0.0°	0.3°
C12	C11	C10	H12	180.0°	180.0°
C12	C11	C10	H7	179.3°	180.0°
C11	C12	C13	H8	179.2°	179.9°
C11	C10	C9	H17	179.9°	179.9°
H2	C4	C5	H3	52.7°	62.5°
H2	C4	C5	H4	172.2°	57.6°
H2	C4	C3	H15	170.3°	57.6°
H2	C4	C3	H16	51.0°	62.6°
H3	C5	C6	H5	56.5°	60.8°
H3	C5	C6	H6	63.0°	59.1°
H4	C5	C6	H5	176.0°	59.3°
H4	C5	C6	H6	56.5°	179.2°
H7	C10	C11	H12	0.7°	0.0°
H7	C10	C9	H17	0.1°	0.2°
H9	C1	H10	H11	120.0°	120.0°
H13	C2	C3	H15	172.3°	179.3°
H13	C2	C3	H16	53.0°	59.1°
H14	C2	C3	H15	53.0°	59.2°
H14	C2	C3	H16	66.3°	60.9°

Release date:	2020-07-01
Definition date:	2020-03-03
Last modified:	2020-06-26
Release status:	REL
Processing site:	RCSB
Derived from:	5R5M