AKS

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.53Å	1.50Å
C5	C4	sing	1.51Å	1.54Å
C3	C4	sing	1.53Å	1.52Å
C3	C2	sing	1.53Å	1.52Å
C1	C6	sing	1.53Å	1.45Å
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C2	H3	sing	1.09Å	1.10Å
C2	H4	sing	1.09Å	1.10Å
C3	H5	sing	1.09Å	1.10Å
C3	H6	sing	1.09Å	1.10Å
C4	H7	sing	1.09Å	1.10Å
C4	H8	sing	1.09Å	1.10Å
C6	H12	sing	1.09Å	1.10Å
C5	O1	doub	1.21Å	32.25Å
C5	N1	sing	1.35Å	32.25Å
N1	C7	sing	1.46Å	0.00Å
C7	C8	sing	1.53Å	0.00Å
C8	C9	sing	1.53Å	0.00Å
C9	C10	sing	1.53Å	0.00Å
C10	C11	sing	1.47Å	0.00Å
C11	C12	trip	1.17Å	0.00Å
C6	H9	sing	1.09Å	1.10Å
C6	H10	sing	1.09Å	1.10Å
N1	H11	sing	0.97Å	0.00Å
C7	H13	sing	1.09Å	0.00Å
C7	H14	sing	1.09Å	0.00Å
C8	H15	sing	1.09Å	0.00Å
C8	H16	sing	1.09Å	0.00Å
C9	H17	sing	1.09Å	0.00Å
C9	H18	sing	1.09Å	0.00Å
C10	H19	sing	1.09Å	0.00Å
C10	H20	sing	1.09Å	0.00Å
C12	H22	sing	1.05Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	C3	107.2°	109.5°
C2	C1	C6	110.3°	109.5°
C2	C1	H1	109.3°	109.5°
C2	C1	H2	109.3°	109.5°
C1	C2	H3	110.0°	109.5°
C1	C2	H4	110.0°	109.5°
C5	C4	C3	110.4°	109.5°
C5	C4	H7	109.2°	109.5°
C5	C4	H8	109.2°	109.5°
C4	C5	O1	45.1°	120.0°
C4	C5	N1	45.1°	120.0°
C4	C3	C2	115.4°	109.5°
C4	C3	H5	108.0°	109.4°
C4	C3	H6	108.0°	109.4°
C3	C4	H7	109.2°	109.5°
C3	C4	H8	109.2°	109.5°
C3	C2	H3	110.0°	109.5°
C3	C2	H4	110.0°	109.5°
C2	C3	H5	108.0°	109.5°
C2	C3	H6	108.0°	109.5°
C6	C1	H1	109.3°	109.5°
C6	C1	H2	109.3°	109.5°
C1	C6	H12	109.5°	109.4°
C1	C6	H9	109.5°	109.5°
C1	C6	H10	109.5°	109.5°
H1	C1	H2	109.5°	109.5°
H3	C2	H4	109.5°	109.5°
H5	C3	H6	109.5°	109.4°
H7	C4	H8	109.4°	109.5°
H12	C6	H9	109.4°	109.5°
H12	C6	H10	109.4°	109.5°
O1	C5	N1	NaN°	120.0°
C5	N1	C7	90.0°	120.0°
C5	N1	H11	90.0°	119.9°
N1	C7	C8	90.0°	109.5°
C7	N1	H11	90.0°	120.0°
N1	C7	H13	90.0°	109.4°
N1	C7	H14	90.0°	109.4°
C7	C8	C9	90.0°	109.5°
C8	C7	H13	90.0°	109.5°
C8	C7	H14	90.0°	109.5°
C7	C8	H15	90.0°	109.4°
C7	C8	H16	90.0°	109.4°
C8	C9	C10	90.0°	109.5°
C9	C8	H15	90.0°	109.5°
C9	C8	H16	90.0°	109.5°
C8	C9	H17	90.0°	109.5°
C8	C9	H18	90.0°	109.5°
C9	C10	C11	90.0°	109.5°
C10	C9	H17	90.0°	109.5°
C10	C9	H18	90.0°	109.5°
C9	C10	H19	90.0°	109.4°
C9	C10	H20	90.0°	109.4°
C10	C11	C12	90.0°	179.9°
C11	C10	H19	90.0°	109.5°
C11	C10	H20	90.0°	109.5°
C11	C12	H22	90.0°	180.0°
H9	C6	H10	109.5°	109.5°
H13	C7	H14	90.0°	109.5°
H15	C8	H16	90.0°	109.4°
H17	C9	H18	90.0°	109.5°
H19	C10	H20	90.0°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	C3	C4	88.7°	180.0°
C1	C2	C3	H3	119.7°	120.0°
C1	C2	C3	H4	119.7°	120.0°
C2	C1	C6	H1	120.1°	120.0°
C2	C1	C6	H2	120.1°	120.0°
C2	C1	H1	H2	119.6°	120.0°
C1	C2	H3	H4	121.0°	120.0°
C1	C2	C3	H5	150.4°	60.0°
C1	C2	C3	H6	32.1°	60.0°
C2	C1	C6	H12	180.0°	180.0°
C2	C1	C6	H9	60.0°	60.0°
C2	C1	C6	H10	60.0°	60.0°
C5	C4	C3	H7	120.2°	120.0°
C5	C4	C3	H8	120.1°	120.0°
C5	C4	C3	C2	174.5°	180.0°
C5	C4	C3	H5	64.7°	59.9°
C5	C4	C3	H6	53.6°	59.9°
C5	C4	H7	H8	119.5°	120.0°
C4	C5	O1	N1	90.0°	180.0°
C4	C5	N1	C7	90.0°	180.0°
C4	C5	N1	H11	90.0°	0.0°
C4	C3	C2	H5	120.8°	120.0°
C4	C3	C2	H6	120.8°	120.0°
C4	C3	C2	H3	151.6°	60.0°
C4	C3	C2	H4	30.9°	60.0°
C4	C3	H5	H6	117.3°	119.9°
C3	C4	H7	H8	119.6°	120.0°
C3	C4	C5	O1	97.2°	0.0°
C3	C4	C5	N1	97.2°	180.0°
C3	C2	C1	C6	173.1°	180.0°
C3	C2	C1	H1	52.9°	60.0°
C3	C2	C1	H2	66.8°	60.0°
C3	C2	H3	H4	121.0°	120.0°
C2	C3	H5	H6	117.3°	120.1°
C2	C3	C4	H7	54.3°	60.0°
C2	C3	C4	H8	65.4°	60.0°
C6	C1	H1	H2	119.6°	120.0°
C6	C1	C2	H3	53.4°	60.0°
C6	C1	C2	H4	67.3°	60.0°
C1	C6	H12	H9	120.0°	120.0°
C1	C6	H12	H10	120.0°	120.0°
C1	C6	H9	H10	120.0°	120.0°
H1	C1	C2	H3	66.7°	60.0°
H1	C1	C2	H4	172.6°	NaN°
H1	C1	C6	H12	59.9°	60.0°
H1	C1	C6	H9	179.9°	180.0°
H1	C1	C6	H10	60.1°	60.0°
H2	C1	C2	H3	173.6°	NaN°
H2	C1	C2	H4	52.9°	60.0°
H2	C1	C6	H12	59.9°	60.0°
H2	C1	C6	H9	60.1°	60.0°
H2	C1	C6	H10	179.9°	180.0°
H3	C2	C3	H5	30.8°	180.0°
H3	C2	C3	H6	87.5°	60.0°
H4	C2	C3	H5	89.9°	60.0°
H4	C2	C3	H6	151.8°	180.0°
H5	C3	C4	H7	175.2°	179.9°
H5	C3	C4	H8	55.5°	60.1°
H6	C3	C4	H7	66.6°	60.1°
H6	C3	C4	H8	173.8°	179.9°
H7	C4	C5	O1	22.9°	120.0°
H7	C4	C5	N1	22.9°	60.0°
H8	C4	C5	O1	142.6°	120.0°
H8	C4	C5	N1	142.6°	60.0°
H12	C6	H9	H10	119.9°	120.0°
O1	C5	N1	C7	90.0°	0.0°
O1	C5	N1	H11	90.0°	180.0°
C5	N1	C7	H11	90.0°	180.0°
C5	N1	C7	C8	90.0°	180.0°
C5	N1	C7	H13	90.0°	60.0°
C5	N1	C7	H14	90.0°	60.0°
N1	C7	C8	H13	90.0°	120.0°
N1	C7	C8	H14	90.0°	120.0°
N1	C7	C8	C9	90.0°	180.0°
N1	C7	H13	H14	90.0°	120.0°
N1	C7	C8	H15	90.0°	59.9°
N1	C7	C8	H16	90.0°	59.9°
C7	C8	C9	H15	90.0°	120.0°
C7	C8	C9	H16	90.0°	120.0°
C7	C8	C9	C10	90.0°	180.0°
C8	C7	N1	H11	90.0°	0.0°
C8	C7	H13	H14	90.0°	120.0°
C7	C8	H15	H16	90.0°	119.9°
C7	C8	C9	H17	90.0°	60.0°
C7	C8	C9	H18	90.0°	60.0°
C8	C9	C10	H17	90.0°	120.0°
C8	C9	C10	H18	90.0°	120.0°
C8	C9	C10	C11	90.0°	180.0°
C9	C8	C7	H13	90.0°	60.0°
C9	C8	C7	H14	90.0°	60.0°
C9	C8	H15	H16	90.0°	120.1°
C8	C9	H17	H18	90.0°	120.0°
C8	C9	C10	H19	90.0°	60.0°
C8	C9	C10	H20	90.0°	60.0°
C9	C10	C11	H19	90.0°	120.0°
C9	C10	C11	H20	90.0°	120.0°
C9	C10	C11	C12	90.0°	0.0°
C10	C9	C8	H15	90.0°	60.0°
C10	C9	C8	H16	90.0°	60.0°
C10	C9	H17	H18	90.0°	120.0°
C9	C10	H19	H20	90.0°	119.9°
C11	C10	C9	H17	90.0°	60.0°
C11	C10	C9	H18	90.0°	60.0°
C11	C10	H19	H20	90.0°	120.1°
C10	C11	C12	H22	90.0°	180.0°
C12	C11	C10	H19	90.0°	120.0°
C12	C11	C10	H20	90.0°	120.0°
H11	N1	C7	H13	90.0°	120.0°
H11	N1	C7	H14	90.0°	120.0°
H13	C7	C8	H15	90.0°	179.9°
H13	C7	C8	H16	90.0°	60.1°
H14	C7	C8	H15	90.0°	60.1°
H14	C7	C8	H16	90.0°	179.9°
H15	C8	C9	H17	90.0°	180.0°
H15	C8	C9	H18	90.0°	60.0°
H16	C8	C9	H17	90.0°	60.0°
H16	C8	C9	H18	90.0°	180.0°
H17	C9	C10	H19	90.0°	180.0°
H17	C9	C10	H20	90.0°	60.0°
H18	C9	C10	H19	90.0°	60.0°
H18	C9	C10	H20	90.0°	180.0°

Release date:	2017-07-26
Definition date:	2017-07-19
Last modified:	2017-07-21
Release status:	REL
Processing site:	RCSB
Derived from:	5V62