E2A

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C15	O	sing	0.00Å	1.42Å
O1	C14	doub	0.00Å	1.20Å
O	C14	sing	0.00Å	1.43Å
C14	C4	sing	0.00Å	1.49Å
C5	C4	sing	0.00Å	1.50Å
C5	C6	sing	0.00Å	1.49Å
C2	C3	sing	0.00Å	1.56Å
C2	C16	sing	0.00Å	1.50Å
C2	C1	sing	0.00Å	1.50Å
C4	C3	sing	0.00Å	1.55Å
C4	C7	sing	0.00Å	1.51Å
O2	C16	doub	0.00Å	1.22Å
C16	O3	sing	0.00Å	1.45Å
C1	O4	doub	0.00Å	1.21Å
C1	C6	sing	0.00Å	1.48Å
O3	C17	sing	0.00Å	1.42Å
C17	C18	sing	0.00Å	1.49Å
C23	C18	doub	0.00Å	1.37Å	Aromatic
C23	C22	sing	0.00Å	1.37Å	Aromatic
C18	C19	sing	0.00Å	1.38Å	Aromatic
C22	C21	doub	0.00Å	1.38Å	Aromatic
C19	C20	doub	0.00Å	1.37Å	Aromatic
C21	C20	sing	0.00Å	1.37Å	Aromatic
C3	H1	sing	0.00Å	1.10Å
C3	H2	sing	0.00Å	1.10Å
C7	H3	sing	0.00Å	1.10Å
C7	H4	sing	0.00Å	1.10Å
C7	H5	sing	0.00Å	1.10Å
C15	H6	sing	0.00Å	1.10Å
C15	H7	sing	0.00Å	1.10Å
C15	H8	sing	0.00Å	1.10Å
C5	H9	sing	0.00Å	1.10Å
C5	H10	sing	0.00Å	1.10Å
C6	H11	sing	0.00Å	1.10Å
C6	H12	sing	0.00Å	1.10Å
C2	H13	sing	0.00Å	1.10Å
C17	H14	sing	0.00Å	1.10Å
C17	H15	sing	0.00Å	1.10Å
C23	H16	sing	0.00Å	1.08Å
C22	H17	sing	0.00Å	1.08Å
C21	H18	sing	0.00Å	1.08Å
C20	H19	sing	0.00Å	1.08Å
C19	H20	sing	0.00Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C15	O	C14	116.4°	90.0°
O	C15	H6	109.5°	90.0°
O	C15	H7	109.5°	90.0°
O	C15	H8	109.4°	90.0°
O1	C14	O	118.6°	90.0°
O1	C14	C4	117.8°	90.0°
O	C14	C4	123.4°	90.0°
C14	C4	C5	97.9°	90.0°
C14	C4	C3	112.6°	90.0°
C14	C4	C7	114.8°	90.0°
C4	C5	C6	105.2°	90.0°
C5	C4	C3	117.4°	90.0°
C5	C4	C7	100.2°	90.0°
C4	C5	H9	110.5°	90.0°
C4	C5	H10	110.5°	90.0°
C5	C6	C1	98.1°	90.0°
C6	C5	H9	110.5°	90.0°
C6	C5	H10	110.5°	90.0°
C5	C6	H11	112.2°	90.0°
C5	C6	H12	112.2°	90.0°
C3	C2	C16	118.7°	90.0°
C3	C2	C1	114.8°	90.0°
C2	C3	C4	106.5°	90.0°
C2	C3	H1	110.2°	90.0°
C2	C3	H2	110.2°	90.0°
C3	C2	H13	105.1°	90.0°
C16	C2	C1	105.7°	90.0°
C2	C16	O2	121.2°	90.0°
C2	C16	O3	123.0°	90.0°
C16	C2	H13	105.7°	90.0°
C2	C1	O4	123.8°	90.0°
C2	C1	C6	120.2°	90.0°
C1	C2	H13	105.8°	90.0°
C3	C4	C7	112.7°	90.0°
C4	C3	H1	110.2°	90.0°
C4	C3	H2	110.2°	90.0°
C4	C7	H3	109.5°	90.0°
C4	C7	H4	109.5°	90.0°
C4	C7	H5	109.5°	90.0°
O2	C16	O3	115.7°	90.0°
C16	O3	C17	116.6°	90.0°
O4	C1	C6	115.9°	90.0°
C1	C6	H11	112.2°	90.0°
C1	C6	H12	112.2°	90.0°
O3	C17	C18	108.2°	90.0°
O3	C17	H14	109.8°	90.0°
O3	C17	H15	109.8°	90.0°
C17	C18	C23	119.2°	90.0°
C17	C18	C19	118.8°	90.0°
C18	C17	H14	109.8°	90.0°
C18	C17	H15	109.8°	90.0°
C18	C23	C22	117.2°	90.0°
C23	C18	C19	121.9°	90.0°
C18	C23	H16	121.4°	90.0°
C23	C22	C21	121.6°	90.0°
C22	C23	H16	121.4°	90.0°
C23	C22	H17	119.2°	90.0°
C18	C19	C20	120.2°	90.0°
C18	C19	H20	119.9°	90.0°
C22	C21	C20	120.3°	90.0°
C21	C22	H17	119.2°	90.0°
C22	C21	H18	119.8°	90.0°
C19	C20	C21	118.7°	90.0°
C19	C20	H19	120.6°	90.0°
C20	C19	H20	119.9°	90.0°
C20	C21	H18	119.8°	90.0°
C21	C20	H19	120.6°	90.0°
H1	C3	H2	109.4°	90.0°
H3	C7	H4	109.5°	90.0°
H3	C7	H5	109.4°	90.0°
H4	C7	H5	109.5°	90.0°
H6	C15	H7	109.5°	90.0°
H6	C15	H8	109.5°	90.0°
H7	C15	H8	109.5°	90.0°
H9	C5	H10	109.5°	90.0°
H11	C6	H12	109.5°	90.0°
H14	C17	H15	109.5°	90.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C15	O	C14	O1	30.5°	90.0°
C15	O	C14	C4	144.4°	90.0°
O	C15	H6	H7	120.0°	90.0°
O	C15	H6	H8	120.0°	90.0°
O	C15	H7	H8	120.0°	90.0°
O1	C14	O	C4	175.0°	90.0°
O1	C14	C4	C5	62.4°	90.0°
O1	C14	C4	C3	61.7°	90.0°
O1	C14	C4	C7	167.6°	90.0°
O	C14	C4	C5	112.6°	90.0°
O	C14	C4	C3	123.3°	90.0°
O	C14	C4	C7	7.5°	90.0°
C14	O	C15	H6	180.0°	90.0°
C14	O	C15	H7	60.0°	90.0°
C14	O	C15	H8	60.0°	90.0°
C14	C4	C5	C3	120.6°	90.0°
C14	C4	C5	C7	117.1°	90.0°
C14	C4	C5	C6	176.0°	90.0°
C14	C4	C3	C2	106.8°	90.0°
C14	C4	C3	C7	131.8°	90.0°
C14	C4	C3	H1	133.7°	90.0°
C14	C4	C3	H2	12.8°	90.0°
C14	C4	C7	H3	180.0°	90.0°
C14	C4	C7	H4	60.0°	90.0°
C14	C4	C7	H5	60.0°	90.0°
C14	C4	C5	H9	64.7°	90.0°
C14	C4	C5	H10	56.7°	90.0°
C4	C5	C6	H9	119.3°	90.0°
C4	C5	C6	H10	119.3°	90.0°
C5	C4	C3	C2	5.8°	90.0°
C5	C4	C3	C7	115.6°	90.0°
C4	C5	C6	C1	78.9°	90.0°
C5	C4	C3	H1	113.7°	90.0°
C5	C4	C3	H2	125.3°	90.0°
C5	C4	C7	H3	76.3°	90.0°
C5	C4	C7	H4	163.7°	90.0°
C5	C4	C7	H5	43.7°	90.0°
C4	C5	H9	H10	122.0°	90.0°
C4	C5	C6	H11	39.2°	90.0°
C4	C5	C6	H12	163.0°	90.0°
C5	C6	C1	C2	47.9°	90.0°
C6	C5	C4	C3	55.3°	90.0°
C6	C5	C4	C7	66.9°	90.0°
C5	C6	C1	O4	128.9°	90.0°
C5	C6	C1	H11	118.1°	90.0°
C5	C6	C1	H12	118.1°	90.0°
C6	C5	H9	H10	122.0°	90.0°
C5	C6	H11	H12	125.3°	90.0°
C3	C2	C16	C1	130.6°	90.0°
C3	C2	C16	H13	117.6°	90.0°
C3	C2	C1	H13	115.4°	90.0°
C2	C3	C4	H1	119.6°	90.0°
C2	C3	C4	H2	119.5°	90.0°
C2	C3	C4	C7	121.4°	90.0°
C3	C2	C16	O2	175.5°	90.0°
C3	C2	C16	O3	1.9°	90.0°
C3	C2	C1	O4	172.5°	90.0°
C3	C2	C1	C6	11.0°	90.0°
C2	C3	H1	H2	121.3°	90.0°
C16	C2	C1	H13	111.8°	90.0°
C16	C2	C3	C4	164.3°	90.0°
C2	C16	O2	O3	177.6°	90.0°
C16	C2	C1	O4	39.7°	90.0°
C16	C2	C1	C6	143.8°	90.0°
C2	C16	O3	C17	165.1°	90.0°
C16	C2	C3	H1	44.7°	90.0°
C16	C2	C3	H2	76.2°	90.0°
C1	C2	C3	C4	37.9°	90.0°
C1	C2	C16	O2	44.9°	90.0°
C1	C2	C16	O3	132.4°	90.0°
C2	C1	O4	C6	176.6°	90.0°
C1	C2	C3	H1	81.7°	90.0°
C1	C2	C3	H2	157.5°	90.0°
C2	C1	C6	H11	70.2°	90.0°
C2	C1	C6	H12	166.0°	90.0°
C4	C3	H1	H2	121.4°	90.0°
C3	C4	C7	H3	49.3°	90.0°
C3	C4	C7	H4	70.7°	90.0°
C3	C4	C7	H5	169.3°	90.0°
C3	C4	C5	H9	174.6°	90.0°
C3	C4	C5	H10	64.0°	90.0°
C4	C3	C2	H13	77.9°	90.0°
C7	C4	C3	H1	1.9°	90.0°
C7	C4	C3	H2	119.0°	90.0°
C4	C7	H3	H4	120.0°	90.0°
C4	C7	H3	H5	120.0°	90.0°
C4	C7	H4	H5	120.0°	90.0°
C7	C4	C5	H9	52.4°	90.0°
C7	C4	C5	H10	173.8°	90.0°
O2	C16	O3	C17	12.4°	90.0°
O2	C16	C2	H13	66.9°	90.0°
C16	O3	C17	C18	149.1°	90.0°
O3	C16	C2	H13	115.7°	90.0°
C16	O3	C17	H14	29.3°	90.0°
C16	O3	C17	H15	91.1°	90.0°
O4	C1	C6	H11	113.0°	90.0°
O4	C1	C6	H12	10.8°	90.0°
O4	C1	C2	H13	72.1°	90.0°
C1	C6	C5	H9	161.8°	90.0°
C1	C6	C5	H10	40.4°	90.0°
C1	C6	H11	H12	125.3°	90.0°
C6	C1	C2	H13	104.4°	90.0°
O3	C17	C18	H14	119.8°	90.0°
O3	C17	C18	H15	119.8°	90.0°
O3	C17	C18	C23	27.5°	90.0°
O3	C17	C18	C19	153.1°	90.0°
O3	C17	H14	H15	120.6°	90.0°
C17	C18	C23	C19	179.3°	90.0°
C17	C18	C23	C22	179.1°	90.0°
C17	C18	C19	C20	179.1°	90.0°
C18	C17	H14	H15	120.6°	90.0°
C17	C18	C23	H16	0.8°	90.0°
C17	C18	C19	H20	0.9°	90.0°
C18	C23	C22	H16	180.0°	90.0°
C18	C23	C22	C21	0.1°	90.0°
C23	C18	C19	C20	0.2°	90.0°
C23	C18	C17	H14	147.3°	90.0°
C23	C18	C17	H15	92.3°	90.0°
C18	C23	C22	H17	179.9°	90.0°
C23	C18	C19	H20	179.8°	90.0°
C22	C23	C18	C19	0.2°	90.0°
C23	C22	C21	H17	180.0°	90.0°
C23	C22	C21	C20	0.0°	90.0°
C23	C22	C21	H18	180.0°	90.0°
C18	C19	C20	H20	180.0°	90.0°
C18	C19	C20	C21	0.2°	90.0°
C19	C18	C17	H14	33.3°	90.0°
C19	C18	C17	H15	87.1°	90.0°
C19	C18	C23	H16	179.8°	90.0°
C18	C19	C20	H19	179.8°	90.0°
C22	C21	C20	C19	0.1°	90.0°
C22	C21	C20	H18	180.0°	90.0°
C21	C22	C23	H16	179.9°	90.0°
C22	C21	C20	H19	179.9°	90.0°
C19	C20	C21	H19	180.0°	90.0°
C19	C20	C21	H18	180.0°	90.0°
C20	C21	C22	H17	179.9°	90.0°
C21	C20	C19	H20	179.8°	90.0°
H1	C3	C2	H13	162.6°	90.0°
H2	C3	C2	H13	41.7°	90.0°
H3	C7	H4	H5	120.0°	90.0°
H6	C15	H7	H8	120.0°	90.0°
H9	C5	C6	H11	80.1°	90.0°
H9	C5	C6	H12	43.7°	90.0°
H10	C5	C6	H11	158.5°	90.0°
H10	C5	C6	H12	77.7°	90.0°
H16	C23	C22	H17	0.1°	90.0°
H17	C22	C21	H18	0.0°	90.0°
H18	C21	C20	H19	0.1°	90.0°
H19	C20	C19	H20	0.2°	90.0°

Release date:	2024-07-24
Definition date:	2023-07-18
Last modified:	2024-07-19
Release status:	REL
Processing site:	PDBE
Derived from:	8PT1