8UP

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
BR	C14	sing	1.97Å	2.02Å
C14	C13	sing	1.53Å	1.52Å
C13	C12	sing	1.53Å	1.55Å
O2	C12	sing	1.43Å	1.44Å
O2	C11	sing	1.36Å	1.36Å
N1	C15	doub	1.30Å	1.39Å
O1	C1	sing	1.43Å	1.44Å
O1	C2	sing	1.36Å	1.40Å
C11	C2	doub	1.38Å	1.40Å	Aromatic
C11	C10	sing	1.41Å	1.44Å	Aromatic
C9	C10	doub	1.40Å	1.43Å	Aromatic
C9	C8	sing	1.38Å	1.37Å	Aromatic
C15	N2	sing	1.38Å	1.26Å
C15	C8	sing	1.48Å	1.51Å
C2	C3	sing	1.40Å	1.43Å	Aromatic
C10	C5	sing	1.42Å	1.43Å	Aromatic
C8	C7	doub	1.41Å	1.45Å	Aromatic
C3	C4	doub	1.36Å	1.38Å	Aromatic
C5	C4	sing	1.40Å	1.40Å	Aromatic
C5	C6	doub	1.41Å	1.44Å	Aromatic
C7	C6	sing	1.36Å	1.36Å	Aromatic
C14	H14	sing	1.09Å	1.10Å
C14	H13	sing	1.09Å	1.10Å
C13	H12	sing	1.09Å	1.10Å
C13	H11	sing	1.09Å	1.10Å
C12	H9	sing	1.09Å	1.10Å
C12	H10	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
C1	H1	sing	1.09Å	1.10Å
C4	H5	sing	1.08Å	1.08Å
C3	H4	sing	1.08Å	1.08Å
C9	H8	sing	1.08Å	1.08Å
N2	H17	sing	0.97Å	1.00Å
N2	H15	sing	0.97Å	1.00Å
N1	H16	sing	0.97Å	1.00Å
C7	H7	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
BR	C14	C13	109.4°	109.5°
BR	C14	H14	109.5°	109.5°
BR	C14	H13	109.5°	109.5°
C14	C13	C12	112.1°	109.4°
C13	C14	H14	109.5°	109.5°
C13	C14	H13	109.5°	109.4°
C14	C13	H12	108.8°	109.5°
C14	C13	H11	108.8°	109.4°
C13	C12	O2	103.7°	109.4°
C12	C13	H12	108.8°	109.5°
C12	C13	H11	108.8°	109.5°
C13	C12	H9	110.9°	109.5°
C13	C12	H10	110.9°	109.4°
C12	O2	C11	115.6°	117.0°
O2	C12	H9	110.9°	109.5°
O2	C12	H10	110.9°	109.5°
O2	C11	C2	120.0°	120.3°
O2	C11	C10	119.2°	120.3°
N1	C15	N2	125.5°	120.0°
N1	C15	C8	119.5°	120.0°
C15	N1	H16	112.0°	120.0°
C1	O1	C2	119.8°	117.0°
O1	C1	H2	109.5°	109.4°
O1	C1	H3	109.5°	109.5°
O1	C1	H1	109.5°	109.4°
O1	C2	C11	114.7°	119.7°
O1	C2	C3	126.2°	119.7°
C2	C11	C10	120.8°	119.4°
C11	C2	C3	119.1°	120.7°
C11	C10	C9	122.4°	121.1°
C11	C10	C5	118.4°	119.4°
C10	C9	C8	120.0°	119.5°
C9	C10	C5	119.3°	119.6°
C10	C9	H8	120.0°	120.3°
C9	C8	C15	121.2°	119.8°
C9	C8	C7	120.7°	120.5°
C8	C9	H8	120.0°	120.2°
N2	C15	C8	115.0°	120.0°
C15	N2	H17	120.0°	119.9°
C15	N2	H15	120.0°	120.0°
C15	C8	C7	118.1°	119.8°
C2	C3	C4	120.5°	121.0°
C2	C3	H4	119.7°	119.5°
C10	C5	C4	120.1°	119.5°
C10	C5	C6	119.8°	119.6°
C8	C7	C6	119.9°	120.9°
C8	C7	H7	120.1°	119.6°
C3	C4	C5	121.1°	120.0°
C3	C4	H5	119.5°	119.9°
C4	C3	H4	119.7°	119.5°
C4	C5	C6	120.1°	120.9°
C5	C4	H5	119.5°	120.0°
C5	C6	C7	120.2°	120.0°
C5	C6	H6	119.9°	120.0°
C6	C7	H7	120.0°	119.5°
C7	C6	H6	119.9°	120.0°
H14	C14	H13	109.5°	109.5°
H12	C13	H11	109.5°	109.5°
H9	C12	H10	109.5°	109.5°
H2	C1	H3	109.4°	109.5°
H2	C1	H1	109.5°	109.5°
H3	C1	H1	109.5°	109.5°
H17	N2	H15	120.0°	120.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
BR	C14	C13	H14	120.0°	120.0°
BR	C14	C13	H13	120.0°	120.0°
BR	C14	C13	C12	157.0°	180.0°
BR	C14	H14	H13	120.0°	120.0°
BR	C14	C13	H12	36.6°	60.0°
BR	C14	C13	H11	82.6°	60.0°
C14	C13	C12	H12	120.4°	120.0°
C14	C13	C12	H11	120.4°	120.0°
C14	C13	C12	O2	64.4°	180.0°
C13	C14	H14	H13	120.0°	120.0°
C14	C13	H12	H11	118.8°	120.0°
C14	C13	C12	H9	176.5°	60.0°
C14	C13	C12	H10	54.7°	60.0°
C13	C12	O2	H9	119.1°	120.0°
C13	C12	O2	H10	119.1°	119.9°
C13	C12	O2	C11	162.1°	180.0°
C12	C13	C14	H14	83.0°	60.0°
C12	C13	C14	H13	37.0°	60.0°
C12	C13	H12	H11	118.8°	120.0°
C13	C12	H9	H10	122.7°	120.0°
C12	O2	C11	C2	79.4°	90.0°
C12	O2	C11	C10	103.2°	90.3°
O2	C12	C13	H12	56.0°	60.0°
O2	C12	C13	H11	175.2°	60.0°
O2	C12	H9	H10	122.7°	120.0°
O2	C11	C2	O1	2.9°	0.0°
O2	C11	C2	C10	177.4°	179.7°
O2	C11	C10	C9	4.4°	0.1°
O2	C11	C2	C3	177.2°	180.0°
O2	C11	C10	C5	176.2°	180.0°
C11	O2	C12	H9	78.9°	60.0°
C11	O2	C12	H10	43.0°	60.1°
N1	C15	C8	C9	30.8°	0.0°
N1	C15	N2	C8	179.9°	179.9°
N1	C15	C8	C7	149.3°	180.0°
N1	C15	N2	H17	179.9°	180.0°
N1	C15	N2	H15	0.1°	0.1°
C1	O1	C2	C11	164.2°	180.0°
C1	O1	C2	C3	15.7°	0.0°
O1	C1	H2	H3	120.0°	120.0°
O1	C1	H2	H1	120.0°	120.0°
O1	C1	H3	H1	120.0°	120.0°
O1	C2	C11	C3	179.9°	180.0°
O1	C2	C11	C10	179.7°	179.8°
O1	C2	C3	C4	179.7°	179.9°
C2	O1	C1	H2	180.0°	59.9°
C2	O1	C1	H3	60.0°	60.0°
C2	O1	C1	H1	60.0°	179.9°
O1	C2	C3	H4	0.2°	0.1°
C2	C11	C10	C9	178.1°	179.7°
C2	C11	C10	C5	1.3°	0.3°
C11	C2	C3	C4	0.1°	0.0°
C11	C2	C3	H4	179.9°	180.0°
C11	C10	C9	C5	179.4°	179.9°
C11	C10	C9	C8	179.2°	180.0°
C10	C11	C2	C3	0.2°	0.3°
C11	C10	C5	C4	2.3°	0.0°
C11	C10	C5	C6	178.2°	180.0°
C11	C10	C9	H8	0.8°	0.1°
C10	C9	C8	H8	180.0°	180.0°
C10	C9	C8	C15	177.7°	180.0°
C10	C9	C8	C7	2.4°	0.1°
C9	C10	C5	C4	177.1°	179.9°
C9	C10	C5	C6	2.4°	0.1°
C9	C8	C15	N2	149.3°	180.0°
C9	C8	C15	C7	179.9°	180.0°
C8	C9	C10	C5	0.2°	0.1°
C9	C8	C7	C6	1.9°	0.0°
C9	C8	C7	H7	178.0°	180.0°
N2	C15	C8	C7	30.6°	0.0°
C15	N2	H17	H15	180.0°	179.9°
N2	C15	N1	H16	179.9°	180.0°
C15	C8	C7	C6	178.2°	180.0°
C15	C8	C9	H8	2.3°	0.0°
C8	C15	N2	H17	0.0°	0.0°
C8	C15	N2	H15	180.0°	180.0°
C8	C15	N1	H16	0.0°	0.0°
C15	C8	C7	H7	1.9°	0.0°
C2	C3	C4	H4	180.0°	180.0°
C2	C3	C4	C5	1.2°	0.3°
C2	C3	C4	H5	178.7°	180.0°
C10	C5	C4	C3	2.3°	0.3°
C10	C5	C4	C6	179.5°	180.0°
C10	C5	C6	C7	2.9°	0.0°
C10	C5	C4	H5	177.6°	180.0°
C5	C10	C9	H8	179.8°	180.0°
C10	C5	C6	H6	177.1°	180.0°
C8	C7	C6	C5	0.7°	0.0°
C8	C7	C6	H7	180.0°	179.9°
C7	C8	C9	H8	177.6°	180.0°
C8	C7	C6	H6	179.2°	180.0°
C3	C4	C5	H5	180.0°	179.6°
C3	C4	C5	C6	178.2°	179.7°
C4	C5	C6	C7	176.6°	180.0°
C5	C4	C3	H4	178.8°	179.7°
C4	C5	C6	H6	3.4°	0.0°
C5	C6	C7	H6	180.0°	179.9°
C6	C5	C4	H5	1.9°	0.0°
C5	C6	C7	H7	179.3°	180.0°
H14	C14	C13	H12	156.6°	180.0°
H14	C14	C13	H11	37.4°	60.0°
H13	C14	C13	H12	83.4°	60.0°
H13	C14	C13	H11	157.4°	180.0°
H12	C13	C12	H9	63.1°	180.0°
H12	C13	C12	H10	175.1°	60.0°
H11	C13	C12	H9	56.1°	60.0°
H11	C13	C12	H10	65.7°	180.0°
H2	C1	H3	H1	120.0°	120.1°
H5	C4	C3	H4	1.2°	0.0°
H7	C7	C6	H6	0.7°	0.1°

Definition date:	2012-07-01
Last modified:	2012-08-17
Release status:	REL
Processing site:	RCSB
Derived from:	4FUF