X1G

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C4	C3	doub	1.38Å	1.39Å	Aromatic
C4	C5	sing	1.39Å	1.39Å	Aromatic
C3	C2	sing	1.38Å	1.40Å	Aromatic
O1	C5	sing	1.36Å	1.37Å
O1	C7	sing	1.44Å	1.44Å
C5	C6	doub	1.39Å	1.38Å	Aromatic
C2	C8	sing	1.51Å	1.49Å
C2	C1	doub	1.38Å	1.39Å	Aromatic
C7	O2	sing	1.44Å	1.44Å
C6	C1	sing	1.38Å	1.38Å	Aromatic
C6	O2	sing	1.37Å	1.37Å
C8	N1	sing	1.46Å	1.47Å
O3	C9	doub	1.21Å	1.24Å
N1	C9	sing	1.35Å	1.38Å
C9	C10	sing	1.51Å	1.51Å
C10	C11	sing	1.53Å	1.54Å
C11	C12	sing	1.53Å	1.54Å
C11	C13	sing	1.53Å	1.54Å
C4	H3	sing	1.08Å	1.08Å
C11	H11	sing	1.09Å	1.10Å
C7	H4	sing	1.09Å	1.10Å
C7	H5	sing	1.09Å	1.10Å
C8	H6	sing	1.09Å	1.10Å
C8	H7	sing	1.09Å	1.10Å
C10	H9	sing	1.09Å	1.10Å
C10	H10	sing	1.09Å	1.10Å
C12	H13	sing	1.09Å	1.10Å
C12	H14	sing	1.09Å	1.10Å
C12	H12	sing	1.09Å	1.10Å
C13	H17	sing	1.09Å	1.10Å
C13	H15	sing	1.09Å	1.10Å
C13	H16	sing	1.09Å	1.10Å
N1	H8	sing	0.97Å	1.00Å
C3	H2	sing	1.08Å	1.08Å
C1	H1	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C3	C4	C5	117.0°	120.1°
C4	C3	C2	120.7°	120.1°
C3	C4	H3	121.5°	120.0°
C4	C3	H2	119.7°	120.0°
C4	C5	O1	126.5°	131.5°
C4	C5	C6	122.2°	119.8°
C5	C4	H3	121.5°	120.0°
C3	C2	C8	119.2°	119.9°
C3	C2	C1	121.5°	120.2°
C2	C3	H2	119.7°	119.9°
C5	O1	C7	102.9°	105.5°
O1	C5	C6	111.3°	108.7°
O1	C7	O2	110.9°	103.7°
O1	C7	H4	109.1°	110.6°
O1	C7	H5	109.1°	110.7°
C5	C6	C1	121.5°	119.8°
C5	C6	O2	111.8°	108.6°
C8	C2	C1	119.2°	120.0°
C2	C8	N1	108.3°	109.5°
C2	C8	H6	109.7°	109.5°
C2	C8	H7	109.7°	109.5°
C2	C1	C6	117.1°	120.1°
C2	C1	H1	121.4°	119.9°
C7	O2	C6	102.5°	105.5°
O2	C7	H4	109.1°	110.6°
O2	C7	H5	109.1°	110.5°
C1	C6	O2	126.8°	131.6°
C6	C1	H1	121.5°	120.0°
C8	N1	C9	122.4°	120.0°
N1	C8	H6	109.8°	109.5°
N1	C8	H7	109.7°	109.4°
C8	N1	H8	118.8°	120.0°
O3	C9	N1	120.6°	120.0°
O3	C9	C10	123.2°	120.0°
N1	C9	C10	116.2°	120.0°
C9	N1	H8	118.8°	120.0°
C9	C10	C11	114.7°	109.5°
C9	C10	H9	108.2°	109.5°
C9	C10	H10	108.1°	109.4°
C10	C11	C12	109.6°	109.5°
C10	C11	C13	108.7°	109.5°
C10	C11	H11	109.8°	109.4°
C11	C10	H9	108.1°	109.5°
C11	C10	H10	108.2°	109.4°
C12	C11	C13	109.1°	109.5°
C12	C11	H11	109.8°	109.5°
C11	C12	H13	109.5°	109.5°
C11	C12	H14	109.5°	109.4°
C11	C12	H12	109.5°	109.5°
C13	C11	H11	109.8°	109.5°
C11	C13	H17	109.5°	109.5°
C11	C13	H15	109.5°	109.5°
C11	C13	H16	109.4°	109.5°
H4	C7	H5	109.5°	110.5°
H6	C8	H7	109.5°	109.5°
H9	C10	H10	109.4°	109.5°
H13	C12	H14	109.5°	109.5°
H13	C12	H12	109.5°	109.5°
H14	C12	H12	109.4°	109.5°
H17	C13	H15	109.5°	109.4°
H17	C13	H16	109.5°	109.5°
H15	C13	H16	109.4°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C3	C4	C5	H3	180.0°	179.8°
C4	C3	C2	H2	180.0°	179.9°
C3	C4	C5	O1	179.9°	180.0°
C3	C4	C5	C6	0.1°	0.0°
C4	C3	C2	C8	179.9°	180.0°
C4	C3	C2	C1	0.1°	0.1°
C5	C4	C3	C2	0.0°	0.1°
C4	C5	O1	C6	180.0°	180.0°
C4	C5	O1	C7	175.2°	162.7°
C4	C5	C6	C1	0.0°	0.0°
C4	C5	C6	O2	180.0°	180.0°
C5	C4	C3	H2	180.0°	180.0°
C3	C2	C8	C1	179.8°	179.9°
C3	C2	C1	C6	0.2°	0.1°
C3	C2	C8	N1	125.5°	90.0°
C2	C3	C4	H3	180.0°	179.7°
C3	C2	C8	H6	114.7°	30.1°
C3	C2	C8	H7	5.7°	150.1°
C3	C2	C1	H1	179.8°	180.0°
C5	O1	C7	O2	7.9°	27.1°
O1	C5	C6	C1	180.0°	180.0°
O1	C5	C6	O2	0.0°	0.0°
O1	C5	C4	H3	0.1°	0.2°
C5	O1	C7	H4	112.3°	145.6°
C5	O1	C7	H5	128.1°	91.5°
C7	O1	C5	C6	4.8°	17.3°
O1	C7	O2	H4	120.2°	118.6°
O1	C7	O2	H5	120.2°	118.7°
O1	C7	O2	C6	7.9°	27.1°
O1	C7	H4	H5	119.4°	122.9°
C5	C6	C1	C2	0.2°	0.0°
C5	C6	O2	C7	4.8°	17.3°
C5	C6	C1	O2	179.9°	179.9°
C6	C5	C4	H3	179.9°	179.8°
C5	C6	C1	H1	179.8°	179.9°
C8	C2	C1	C6	180.0°	180.0°
C2	C8	N1	H6	119.8°	120.0°
C2	C8	N1	H7	119.8°	120.0°
C2	C8	N1	C9	80.3°	180.0°
C2	C8	H6	H7	120.5°	120.0°
C2	C8	N1	H8	99.8°	0.1°
C8	C2	C3	H2	0.1°	0.0°
C8	C2	C1	H1	0.0°	0.1°
C2	C1	C6	H1	180.0°	179.9°
C2	C1	C6	O2	179.9°	179.9°
C1	C2	C8	N1	54.8°	89.9°
C1	C2	C8	H6	65.1°	150.0°
C1	C2	C8	H7	174.6°	30.0°
C1	C2	C3	H2	179.8°	179.9°
C7	O2	C6	C1	175.2°	162.7°
O2	C7	H4	H5	119.4°	122.8°
C6	O2	C7	H4	112.3°	145.6°
C6	O2	C7	H5	128.1°	91.6°
O2	C6	C1	H1	0.1°	0.0°
C8	N1	C9	O3	0.1°	0.0°
C8	N1	C9	H8	180.0°	180.0°
C8	N1	C9	C10	178.6°	180.0°
N1	C8	H6	H7	120.5°	120.0°
O3	C9	N1	C10	178.5°	180.0°
O3	C9	C10	C11	80.7°	0.0°
O3	C9	C10	H9	158.6°	120.0°
O3	C9	C10	H10	40.1°	120.0°
O3	C9	N1	H8	179.9°	180.0°
N1	C9	C10	C11	100.8°	180.0°
C9	N1	C8	H6	159.9°	60.0°
C9	N1	C8	H7	39.6°	60.0°
N1	C9	C10	H9	19.9°	60.0°
N1	C9	C10	H10	138.4°	60.0°
C9	C10	C11	H9	120.8°	120.0°
C9	C10	C11	H10	120.8°	120.0°
C9	C10	C11	C12	68.5°	65.0°
C9	C10	C11	C13	172.3°	175.0°
C9	C10	C11	H11	52.2°	55.0°
C9	C10	H9	H10	117.6°	120.0°
C10	C9	N1	H8	1.3°	0.0°
C10	C11	C12	C13	119.0°	120.0°
C10	C11	C12	H11	120.7°	120.0°
C10	C11	C13	H11	120.1°	120.0°
C11	C10	H9	H10	117.6°	120.0°
C10	C11	C12	H13	180.0°	60.0°
C10	C11	C12	H14	60.0°	60.0°
C10	C11	C12	H12	60.0°	180.0°
C10	C11	C13	H17	180.0°	60.0°
C10	C11	C13	H15	60.0°	60.0°
C10	C11	C13	H16	60.0°	179.9°
C12	C11	C13	H11	120.4°	120.0°
C12	C11	C10	H9	52.3°	175.0°
C12	C11	C10	H10	170.7°	55.0°
C11	C12	H13	H14	120.0°	119.9°
C11	C12	H13	H12	120.0°	120.0°
C11	C12	H14	H12	120.0°	119.9°
C12	C11	C13	H17	60.5°	60.0°
C12	C11	C13	H15	59.5°	180.0°
C12	C11	C13	H16	179.5°	60.0°
C13	C11	C10	H9	66.9°	55.0°
C13	C11	C10	H10	51.5°	65.0°
C13	C11	C12	H13	61.0°	180.0°
C13	C11	C12	H14	179.0°	60.0°
C13	C11	C12	H12	59.0°	59.9°
C11	C13	H17	H15	120.0°	120.0°
C11	C13	H17	H16	120.0°	120.0°
C11	C13	H15	H16	120.0°	120.0°
H3	C4	C3	H2	0.0°	0.2°
H11	C11	C10	H9	172.9°	65.0°
H11	C11	C10	H10	68.6°	175.0°
H11	C11	C12	H13	59.4°	60.0°
H11	C11	C12	H14	60.7°	180.0°
H11	C11	C12	H12	179.4°	60.0°
H11	C11	C13	H17	59.9°	180.0°
H11	C11	C13	H15	179.9°	60.0°
H11	C11	C13	H16	60.1°	60.0°
H6	C8	N1	H8	20.0°	120.0°
H7	C8	N1	H8	140.4°	120.0°
H13	C12	H14	H12	120.0°	120.1°
H17	C13	H15	H16	120.0°	120.0°

Release date:	2021-06-30
Definition date:	2020-11-20
Last modified:	2021-06-25
Release status:	REL
Processing site:	RCSB
Derived from:	5S60