CBE

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	0.00Å	1.51Å
C1	H11	sing	0.00Å	1.11Å
C1	H12A	sing	0.00Å	1.11Å
C1	H13A	sing	0.00Å	1.11Å
C2	C3	doub	0.00Å	1.34Å
C2	O7	sing	0.00Å	1.37Å
C3	S4	sing	0.00Å	1.77Å
C3	C8	sing	0.00Å	1.48Å
S4	C5	sing	0.00Å	1.82Å
C5	C6	sing	0.00Å	1.54Å
C5	H51	sing	0.00Å	1.11Å
C5	H52	sing	0.00Å	1.11Å
C6	O7	sing	0.00Å	1.43Å
C6	H61	sing	0.00Å	1.11Å
C6	H62	sing	0.00Å	1.12Å
C8	O9	doub	0.00Å	1.23Å
C8	N10	sing	0.00Å	1.33Å
N10	C11	sing	0.00Å	1.42Å
N10	H10	sing	0.00Å	1.02Å
C11	C12	sing	0.00Å	1.40Å	Aromatic
C11	C16	doub	0.00Å	1.40Å	Aromatic
C12	C13	doub	0.00Å	1.40Å	Aromatic
C12	H12	sing	0.00Å	1.10Å
C13	C14	sing	0.00Å	1.40Å	Aromatic
C13	H13	sing	0.00Å	1.10Å
C14	C15	doub	0.00Å	1.40Å	Aromatic
C14	H14	sing	0.00Å	1.10Å
C15	C16	sing	0.00Å	1.40Å	Aromatic
C15	H15	sing	0.00Å	1.10Å
C16	H16	sing	0.00Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	H11	109.8°	90.0°
C2	C1	H12A	116.1°	90.0°
C2	C1	H13A	109.8°	90.0°
C1	C2	C3	116.1°	90.0°
C1	C2	O7	116.1°	90.0°
H11	C1	H12A	109.8°	90.0°
H11	C1	H13A	100.4°	90.0°
H12A	C1	H13A	109.8°	90.0°
C3	C2	O7	127.8°	90.0°
C2	C3	S4	113.9°	90.0°
C2	C3	C8	123.0°	90.0°
C2	O7	C6	114.0°	90.0°
S4	C3	C8	123.1°	90.0°
C3	S4	C5	106.9°	90.0°
C3	C8	O9	120.0°	90.0°
C3	C8	N10	120.0°	90.0°
S4	C5	C6	113.2°	90.0°
S4	C5	H51	110.8°	90.0°
S4	C5	H52	110.8°	90.0°
C6	C5	H51	110.8°	90.0°
C6	C5	H52	110.8°	90.0°
C5	C6	O7	108.4°	90.0°
C5	C6	H61	112.6°	90.0°
C5	C6	H62	112.6°	90.0°
H51	C5	H52	99.5°	90.0°
O7	C6	H61	112.6°	90.0°
O7	C6	H62	112.6°	90.0°
H61	C6	H62	97.9°	90.0°
O9	C8	N10	120.0°	90.0°
C8	N10	C11	120.0°	90.0°
C8	N10	H10	116.9°	90.0°
C11	N10	H10	123.1°	90.0°
N10	C11	C12	120.0°	90.0°
N10	C11	C16	120.0°	90.0°
C12	C11	C16	120.0°	90.0°
C11	C12	C13	120.0°	90.0°
C11	C12	H12	120.0°	90.0°
C11	C16	C15	120.0°	90.0°
C11	C16	H16	120.0°	90.0°
C13	C12	H12	120.0°	90.0°
C12	C13	C14	120.0°	90.0°
C12	C13	H13	120.0°	90.0°
C14	C13	H13	120.0°	90.0°
C13	C14	C15	120.0°	90.0°
C13	C14	H14	120.0°	90.0°
C15	C14	H14	120.0°	90.0°
C14	C15	C16	120.0°	90.0°
C14	C15	H15	120.0°	90.0°
C16	C15	H15	120.0°	90.0°
C15	C16	H16	120.0°	90.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	H11	H12A	128.8°	90.0°
C2	C1	H11	H13A	115.6°	90.0°
C2	C1	H12A	H13A	125.3°	90.0°
C1	C2	C3	O7	180.0°	90.0°
C1	C2	C3	S4	180.0°	90.0°
C1	C2	C3	C8	0.0°	90.0°
C1	C2	O7	C6	130.2°	90.0°
H11	C1	H12A	H13A	109.5°	90.0°
H11	C1	C2	C3	54.7°	90.0°
H11	C1	C2	O7	125.3°	90.0°
H12A	C1	C2	C3	180.0°	90.0°
H12A	C1	C2	O7	0.0°	90.0°
H13A	C1	C2	C3	54.8°	90.0°
H13A	C1	C2	O7	125.2°	90.0°
C2	C3	S4	C8	179.9°	90.0°
C2	C3	S4	C5	20.2°	90.0°
C3	C2	O7	C6	49.8°	90.0°
C2	C3	C8	O9	43.0°	90.0°
C2	C3	C8	N10	137.0°	90.0°
O7	C2	C3	S4	0.0°	90.0°
O7	C2	C3	C8	180.0°	90.0°
C2	O7	C6	C5	70.6°	90.0°
C2	O7	C6	H61	164.2°	90.0°
C2	O7	C6	H62	54.7°	90.0°
C3	S4	C5	C6	2.4°	90.0°
C3	S4	C5	H51	122.9°	90.0°
C3	S4	C5	H52	127.7°	90.0°
S4	C3	C8	O9	137.0°	90.0°
S4	C3	C8	N10	42.9°	90.0°
C8	C3	S4	C5	159.9°	90.0°
C3	C8	O9	N10	179.9°	90.0°
C3	C8	N10	C11	180.0°	90.0°
C3	C8	N10	H10	0.0°	90.0°
S4	C5	C6	H51	125.3°	90.0°
S4	C5	C6	H52	125.3°	90.0°
S4	C5	H51	H52	116.7°	90.0°
S4	C5	C6	O7	43.5°	90.0°
S4	C5	C6	H61	168.7°	90.0°
S4	C5	C6	H62	81.8°	90.0°
C6	C5	H51	H52	116.7°	90.0°
C5	C6	O7	H61	125.2°	90.0°
C5	C6	O7	H62	125.3°	90.0°
C5	C6	H61	H62	118.5°	90.0°
H51	C5	C6	O7	81.8°	90.0°
H51	C5	C6	H61	43.4°	90.0°
H51	C5	C6	H62	152.9°	90.0°
H52	C5	C6	O7	168.7°	90.0°
H52	C5	C6	H61	66.0°	90.0°
H52	C5	C6	H62	43.5°	90.0°
O7	C6	H61	H62	118.5°	90.0°
O9	C8	N10	C11	0.0°	90.0°
O9	C8	N10	H10	179.9°	90.0°
C8	N10	C11	H10	180.0°	90.0°
C8	N10	C11	C12	132.9°	90.0°
C8	N10	C11	C16	47.0°	90.0°
N10	C11	C12	C16	180.0°	90.0°
N10	C11	C12	C13	180.0°	90.0°
N10	C11	C12	H12	0.0°	90.0°
N10	C11	C16	C15	180.0°	90.0°
N10	C11	C16	H16	0.0°	90.0°
H10	N10	C11	C12	47.0°	90.0°
H10	N10	C11	C16	133.0°	90.0°
C11	C12	C13	H12	180.0°	90.0°
C11	C12	C13	C14	0.0°	90.0°
C11	C12	C13	H13	180.0°	90.0°
C12	C11	C16	C15	0.0°	90.0°
C12	C11	C16	H16	180.0°	90.0°
C16	C11	C12	C13	0.0°	90.0°
C16	C11	C12	H12	180.0°	90.0°
C11	C16	C15	C14	0.0°	90.0°
C11	C16	C15	H16	180.0°	90.0°
C11	C16	C15	H15	180.0°	90.0°
C12	C13	C14	H13	180.0°	90.0°
C12	C13	C14	C15	0.0°	90.0°
C12	C13	C14	H14	180.0°	90.0°
H12	C12	C13	C14	180.0°	90.0°
H12	C12	C13	H13	0.0°	90.0°
C13	C14	C15	H14	180.0°	90.0°
C13	C14	C15	C16	0.0°	90.0°
C13	C14	C15	H15	180.0°	90.0°
H13	C13	C14	C15	180.0°	90.0°
H13	C13	C14	H14	0.0°	90.0°
C14	C15	C16	H15	180.0°	90.0°
C14	C15	C16	H16	180.0°	90.0°
H14	C14	C15	C16	180.0°	90.0°
H14	C14	C15	H15	0.0°	90.0°
H15	C15	C16	H16	0.0°	90.0°

Definition date:	2005-07-21
Last modified:	2020-06-17
Release status:	REL
Processing site:	RCSB
Derived from:	2AD0