AXS

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C11	C12	sing	1.54Å	1.48Å
C11	C10	sing	1.55Å	1.49Å
C12	O1	sing	1.43Å	1.43Å
C10	C9	sing	1.55Å	1.51Å
O1	C9	sing	1.44Å	1.42Å
C9	C8	sing	1.53Å	1.52Å
C8	N1	sing	1.47Å	1.47Å
N1	C7	sing	1.47Å	1.47Å
C7	C6	sing	1.51Å	1.51Å
C6	C1	doub	1.38Å	1.38Å	Aromatic
C6	C5	sing	1.38Å	1.39Å	Aromatic
C1	C2	sing	1.38Å	1.39Å	Aromatic
C5	C4	doub	1.38Å	1.39Å	Aromatic
C2	C3	doub	1.38Å	1.37Å	Aromatic
C4	C3	sing	1.38Å	1.37Å	Aromatic
C3	F1	sing	1.35Å	1.36Å
N1	H1	sing	1.01Å	1.00Å
C4	H3	sing	1.08Å	1.08Å
C5	H4	sing	1.08Å	1.08Å
C7	H5	sing	1.09Å	1.10Å
C7	H6	sing	1.09Å	1.10Å
C8	H7	sing	1.09Å	1.10Å
C8	H8	sing	1.09Å	1.10Å
C10	H9	sing	1.09Å	1.10Å
C10	H10	sing	1.09Å	1.10Å
C1	H11	sing	1.08Å	1.08Å
C2	H12	sing	1.08Å	1.08Å
C9	H13	sing	1.09Å	1.10Å
C11	H14	sing	1.09Å	1.10Å
C11	H15	sing	1.09Å	1.10Å
C12	H16	sing	1.09Å	1.10Å
C12	H17	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C12	C11	C10	105.3°	102.2°
C11	C12	O1	107.5°	107.6°
C12	C11	H14	110.5°	110.9°
C12	C11	H15	110.5°	110.9°
C11	C12	H16	110.0°	109.8°
C11	C12	H17	110.0°	109.8°
C11	C10	C9	104.8°	101.0°
C11	C10	H9	110.6°	111.1°
C11	C10	H10	110.6°	111.2°
C10	C11	H14	110.5°	110.8°
C10	C11	H15	110.5°	110.8°
C12	O1	C9	110.2°	110.0°
O1	C12	H16	110.0°	109.9°
O1	C12	H17	110.0°	109.8°
C10	C9	O1	103.9°	105.1°
C10	C9	C8	118.8°	110.3°
C9	C10	H9	110.6°	111.1°
C9	C10	H10	110.6°	111.1°
C10	C9	H13	108.0°	110.3°
O1	C9	C8	108.7°	110.3°
O1	C9	H13	109.2°	110.4°
C9	C8	N1	114.5°	109.5°
C9	C8	H7	108.2°	109.5°
C9	C8	H8	108.2°	109.5°
C8	C9	H13	107.9°	110.3°
C8	N1	C7	118.1°	111.0°
C8	N1	H1	107.3°	111.0°
N1	C8	H7	108.2°	109.5°
N1	C8	H8	108.2°	109.5°
N1	C7	C6	113.1°	109.5°
C7	N1	H1	107.3°	111.0°
N1	C7	H5	108.5°	109.5°
N1	C7	H6	108.5°	109.4°
C7	C6	C1	120.3°	120.0°
C7	C6	C5	121.2°	120.0°
C6	C7	H5	108.6°	109.5°
C6	C7	H6	108.6°	109.5°
C1	C6	C5	118.5°	120.1°
C6	C1	C2	121.0°	120.0°
C6	C1	H11	119.5°	120.0°
C6	C5	C4	121.2°	120.0°
C6	C5	H4	119.4°	120.0°
C1	C2	C3	118.4°	120.0°
C2	C1	H11	119.5°	120.0°
C1	C2	H12	120.8°	120.0°
C5	C4	C3	117.9°	120.0°
C5	C4	H3	121.0°	120.0°
C4	C5	H4	119.4°	120.0°
C2	C3	C4	122.9°	120.0°
C2	C3	F1	118.2°	120.0°
C3	C2	H12	120.8°	120.0°
C4	C3	F1	118.8°	120.0°
C3	C4	H3	121.0°	120.0°
H5	C7	H6	109.5°	109.5°
H7	C8	H8	109.5°	109.5°
H9	C10	H10	109.5°	111.0°
H14	C11	H15	109.5°	111.0°
H16	C12	H17	109.5°	109.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C12	C11	C10	H14	119.3°	118.2°
C12	C11	C10	H15	119.3°	118.2°
C11	C12	O1	H16	119.7°	119.5°
C11	C12	O1	H17	119.7°	119.5°
C12	C11	C10	C9	22.1°	34.1°
C11	C12	O1	C9	12.2°	1.7°
C12	C11	C10	H9	141.3°	152.0°
C12	C11	C10	H10	97.2°	83.8°
C12	C11	H14	H15	121.9°	123.7°
C11	C12	H16	H17	120.9°	120.9°
C10	C11	C12	O1	6.9°	21.3°
C11	C10	C9	H9	119.2°	117.9°
C11	C10	C9	H10	119.3°	118.0°
C11	C10	C9	O1	29.1°	36.5°
C11	C10	C9	C8	91.7°	155.4°
C11	C10	H9	H10	122.2°	124.3°
C11	C10	C9	H13	145.0°	82.6°
C10	C11	H14	H15	122.0°	123.6°
C10	C11	C12	H16	112.7°	140.9°
C10	C11	C12	H17	126.6°	98.2°
C12	O1	C9	C10	25.8°	24.5°
C12	O1	C9	C8	101.6°	143.4°
C12	O1	C9	H13	140.9°	94.5°
O1	C12	C11	H14	112.4°	96.8°
O1	C12	C11	H15	126.3°	139.5°
O1	C12	H16	H17	120.9°	120.9°
C10	C9	O1	C8	127.5°	118.9°
C10	C9	O1	H13	115.1°	119.0°
C10	C9	C8	H13	123.3°	122.1°
C10	C9	C8	N1	53.9°	180.0°
C10	C9	C8	H7	174.7°	60.0°
C10	C9	C8	H8	66.8°	60.0°
C9	C10	H9	H10	122.2°	124.2°
C9	C10	C11	H14	97.3°	84.0°
C9	C10	C11	H15	141.4°	152.3°
O1	C9	C8	H13	118.3°	122.2°
O1	C9	C8	N1	172.3°	64.3°
O1	C9	C8	H7	67.0°	175.7°
O1	C9	C8	H8	51.5°	55.7°
O1	C9	C10	H9	148.4°	154.4°
O1	C9	C10	H10	90.1°	81.5°
C9	O1	C12	H16	131.9°	117.8°
C9	O1	C12	H17	107.5°	121.2°
C9	C8	N1	H7	120.7°	120.0°
C9	C8	N1	H8	120.7°	120.0°
C9	C8	N1	C7	152.0°	180.0°
C9	C8	N1	H1	86.8°	56.0°
C9	C8	H7	H8	117.7°	120.0°
C8	C9	C10	H9	27.5°	86.7°
C8	C9	C10	H10	149.0°	37.4°
C8	N1	C7	H1	121.3°	124.0°
C8	N1	C7	C6	48.5°	180.0°
C8	N1	C7	H5	169.1°	60.0°
C8	N1	C7	H6	72.0°	60.0°
N1	C8	H7	H8	117.7°	120.0°
N1	C8	C9	H13	69.4°	57.9°
N1	C7	C6	H5	120.5°	120.0°
N1	C7	C6	H6	120.5°	119.9°
N1	C7	C6	C1	63.0°	90.0°
N1	C7	C6	C5	115.1°	90.0°
N1	C7	H5	H6	118.3°	120.0°
C7	N1	C8	H7	31.2°	60.0°
C7	N1	C8	H8	87.3°	60.0°
C7	C6	C1	C5	178.1°	180.0°
C7	C6	C1	C2	178.8°	180.0°
C7	C6	C5	C4	179.0°	180.0°
C6	C7	N1	H1	72.7°	56.0°
C7	C6	C5	H4	1.0°	0.1°
C6	C7	H5	H6	118.3°	120.0°
C7	C6	C1	H11	1.2°	0.0°
C6	C1	C2	H11	180.0°	179.9°
C1	C6	C5	C4	0.9°	0.0°
C6	C1	C2	C3	0.1°	0.1°
C1	C6	C5	H4	179.1°	179.9°
C1	C6	C7	H5	57.6°	30.0°
C1	C6	C7	H6	176.5°	150.0°
C6	C1	C2	H12	179.9°	180.0°
C5	C6	C1	C2	0.7°	0.0°
C6	C5	C4	H4	180.0°	179.9°
C6	C5	C4	C3	0.5°	0.0°
C6	C5	C4	H3	179.5°	179.7°
C5	C6	C7	H5	124.3°	150.0°
C5	C6	C7	H6	5.4°	29.9°
C5	C6	C1	H11	179.3°	180.0°
C1	C2	C3	H12	180.0°	179.9°
C1	C2	C3	C4	0.3°	0.0°
C1	C2	C3	F1	179.8°	179.8°
C5	C4	C3	C2	0.1°	0.0°
C5	C4	C3	H3	180.0°	179.7°
C5	C4	C3	F1	179.9°	179.8°
C2	C3	C4	F1	179.9°	179.8°
C2	C3	C4	H3	179.9°	179.7°
C3	C2	C1	H11	179.9°	180.0°
C3	C4	C5	H4	179.5°	179.9°
C4	C3	C2	H12	179.7°	180.0°
F1	C3	C4	H3	0.1°	0.1°
F1	C3	C2	H12	0.2°	0.3°
H1	N1	C7	H5	47.8°	176.0°
H1	N1	C7	H6	166.7°	64.0°
H1	N1	C8	H7	152.5°	64.0°
H1	N1	C8	H8	34.0°	176.0°
H3	C4	C5	H4	0.4°	0.4°
H7	C8	C9	H13	51.3°	62.1°
H8	C8	C9	H13	169.8°	177.9°
H9	C10	C9	H13	95.7°	35.3°
H9	C10	C11	H14	22.0°	33.9°
H9	C10	C11	H15	99.4°	89.8°
H10	C10	C9	H13	25.8°	159.4°
H10	C10	C11	H14	143.5°	158.0°
H10	C10	C11	H15	22.1°	34.4°
H11	C1	C2	H12	0.2°	0.1°
H14	C11	C12	H16	127.9°	22.8°
H14	C11	C12	H17	7.3°	143.7°
H15	C11	C12	H16	6.6°	101.0°
H15	C11	C12	H17	114.1°	20.0°

Release date:	2018-08-08
Definition date:	2017-07-28
Last modified:	2018-08-03
Release status:	REL
Processing site:	RCSB
Derived from:	5Q1V