4TY

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O3	C11	doub	1.21Å	1.23Å
C8	C7	sing	1.53Å	1.51Å
O4	N2	sing	1.42Å	1.46Å
C11	N2	sing	1.35Å	1.34Å
C11	C5	sing	1.51Å	1.51Å
O1	C7	sing	1.45Å	1.41Å
O1	C6	sing	1.35Å	1.41Å
C7	C10	sing	1.53Å	1.51Å
C7	C9	sing	1.53Å	1.51Å
N1	C5	sing	1.47Å	1.42Å
N1	C6	sing	1.35Å	1.34Å
C12	C13	doub	1.38Å	1.39Å	Aromatic
C12	C4	sing	1.38Å	1.39Å	Aromatic
C5	C4	sing	1.51Å	1.51Å
C13	C1	sing	1.38Å	1.39Å	Aromatic
C6	O2	doub	1.21Å	1.23Å
C4	C3	doub	1.38Å	1.39Å	Aromatic
C1	BR1	sing	1.89Å	1.91Å
C1	C2	doub	1.38Å	1.39Å	Aromatic
C3	C2	sing	1.38Å	1.39Å	Aromatic
C5	H1	sing	1.09Å	1.10Å
C8	H2	sing	1.09Å	1.10Å
C8	H3	sing	1.09Å	1.10Å
C8	H4	sing	1.09Å	1.10Å
C9	H5	sing	1.09Å	1.10Å
C9	H6	sing	1.09Å	1.10Å
C9	H7	sing	1.09Å	1.10Å
C10	H8	sing	1.09Å	1.10Å
C10	H9	sing	1.09Å	1.10Å
C10	H10	sing	1.09Å	1.10Å
C12	H11	sing	1.08Å	1.08Å
C13	H12	sing	1.08Å	1.08Å
N1	H13	sing	0.97Å	1.00Å
N2	H14	sing	0.97Å	1.00Å
C3	H15	sing	1.08Å	1.08Å
C2	H16	sing	1.08Å	1.08Å
O4	H17	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O3	C11	N2	120.3°	120.0°
O3	C11	C5	120.3°	120.0°
C8	C7	O1	108.1°	109.5°
C8	C7	C10	109.0°	109.4°
C8	C7	C9	108.1°	109.4°
C7	C8	H2	109.5°	109.5°
C7	C8	H3	109.5°	109.5°
C7	C8	H4	109.5°	109.4°
O4	N2	C11	120.0°	120.0°
O4	N2	H14	120.0°	120.1°
N2	O4	H17	109.5°	114.0°
N2	C11	C5	119.4°	120.0°
C11	N2	H14	120.0°	119.9°
C11	C5	N1	109.2°	109.5°
C11	C5	C4	110.6°	109.5°
C11	C5	H1	108.4°	109.5°
C7	O1	C6	117.6°	117.0°
O1	C7	C10	110.4°	109.5°
O1	C7	C9	111.4°	109.5°
O1	C6	N1	118.2°	120.0°
O1	C6	O2	120.0°	120.0°
C10	C7	C9	109.8°	109.5°
C7	C10	H8	109.5°	109.5°
C7	C10	H9	109.5°	109.5°
C7	C10	H10	109.5°	109.4°
C7	C9	H5	109.5°	109.4°
C7	C9	H6	109.5°	109.5°
C7	C9	H7	109.5°	109.5°
C5	N1	C6	118.4°	120.0°
N1	C5	C4	110.8°	109.4°
N1	C5	H1	109.6°	109.4°
C5	N1	H13	120.8°	120.0°
N1	C6	O2	117.8°	120.0°
C6	N1	H13	120.8°	120.0°
C13	C12	C4	119.9°	120.0°
C12	C13	C1	119.9°	120.0°
C13	C12	H11	120.1°	120.0°
C12	C13	H12	120.0°	120.0°
C12	C4	C5	119.8°	120.0°
C12	C4	C3	120.2°	120.0°
C4	C12	H11	120.1°	120.0°
C5	C4	C3	120.0°	120.0°
C4	C5	H1	108.3°	109.5°
C13	C1	BR1	119.4°	120.0°
C13	C1	C2	120.4°	120.0°
C1	C13	H12	120.1°	120.0°
C4	C3	C2	120.0°	120.0°
C4	C3	H15	120.0°	120.1°
BR1	C1	C2	120.3°	120.0°
C1	C2	C3	119.6°	120.0°
C1	C2	H16	120.2°	120.0°
C2	C3	H15	120.0°	119.9°
C3	C2	H16	120.2°	120.0°
H2	C8	H3	109.5°	109.5°
H2	C8	H4	109.5°	109.5°
H3	C8	H4	109.4°	109.4°
H5	C9	H6	109.5°	109.4°
H5	C9	H7	109.5°	109.4°
H6	C9	H7	109.5°	109.5°
H8	C10	H9	109.5°	109.5°
H8	C10	H10	109.5°	109.4°
H9	C10	H10	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O3	C11	N2	O4	0.2°	0.1°
O3	C11	N2	C5	179.6°	179.9°
O3	C11	C5	N1	45.9°	0.0°
O3	C11	C5	C4	76.1°	120.0°
O3	C11	C5	H1	165.3°	119.9°
O3	C11	N2	H14	179.8°	180.0°
C8	C7	O1	C10	119.0°	120.0°
C8	C7	O1	C9	118.6°	119.9°
C8	C7	O1	C6	160.4°	60.1°
C8	C7	C10	C9	118.2°	119.9°
C7	C8	H2	H3	120.0°	120.0°
C7	C8	H2	H4	120.0°	120.0°
C7	C8	H3	H4	120.0°	119.9°
C8	C7	C9	H5	180.0°	180.0°
C8	C7	C9	H6	60.0°	60.1°
C8	C7	C9	H7	60.0°	60.0°
C8	C7	C10	H8	180.0°	60.0°
C8	C7	C10	H9	60.0°	60.0°
C8	C7	C10	H10	60.0°	179.9°
O4	N2	C11	H14	180.0°	179.9°
O4	N2	C11	C5	179.8°	180.0°
N2	C11	C5	N1	133.7°	180.0°
N2	C11	C5	C4	104.3°	60.1°
N2	C11	C5	H1	14.3°	60.0°
C11	N2	O4	H17	0.1°	180.0°
C11	C5	N1	C4	122.0°	120.0°
C11	C5	N1	H1	118.6°	120.0°
C11	C5	N1	C6	103.3°	85.0°
C11	C5	C4	C12	102.2°	80.2°
C11	C5	C4	H1	118.6°	120.1°
C11	C5	C4	C3	78.0°	100.0°
C11	C5	N1	H13	76.6°	94.9°
C5	C11	N2	H14	0.2°	0.1°
O1	C7	C10	C9	123.2°	120.1°
C7	O1	C6	N1	146.6°	180.0°
C7	O1	C6	O2	56.2°	0.1°
O1	C7	C8	H2	180.0°	180.0°
O1	C7	C8	H3	60.0°	59.9°
O1	C7	C8	H4	60.0°	60.0°
O1	C7	C9	H5	61.4°	60.0°
O1	C7	C9	H6	178.6°	59.9°
O1	C7	C9	H7	58.6°	180.0°
O1	C7	C10	H8	61.5°	180.0°
O1	C7	C10	H9	58.5°	60.0°
O1	C7	C10	H10	178.5°	60.1°
C6	O1	C7	C10	41.3°	59.9°
C6	O1	C7	C9	81.0°	180.0°
O1	C6	N1	C5	129.0°	179.9°
O1	C6	N1	O2	157.8°	180.0°
O1	C6	N1	H13	50.9°	0.0°
C10	C7	C8	H2	60.0°	60.0°
C10	C7	C8	H3	60.0°	179.9°
C10	C7	C8	H4	179.9°	60.0°
C10	C7	C9	H5	61.2°	60.0°
C10	C7	C9	H6	58.8°	180.0°
C10	C7	C9	H7	178.8°	59.9°
C7	C10	H8	H9	120.0°	120.1°
C7	C10	H8	H10	120.0°	119.9°
C7	C10	H9	H10	120.0°	120.0°
C9	C7	C8	H2	59.3°	60.0°
C9	C7	C8	H3	179.3°	60.0°
C9	C7	C8	H4	60.7°	180.0°
C7	C9	H5	H6	120.0°	120.0°
C7	C9	H5	H7	120.0°	120.0°
C7	C9	H6	H7	120.0°	120.1°
C9	C7	C10	H8	61.8°	59.9°
C9	C7	C10	H9	178.2°	179.9°
C9	C7	C10	H10	58.2°	60.0°
C5	N1	C6	H13	180.0°	179.9°
N1	C5	C4	C12	18.9°	39.8°
N1	C5	C4	H1	120.2°	119.9°
C5	N1	C6	O2	28.8°	0.0°
N1	C5	C4	C3	160.8°	140.0°
C6	N1	C5	C4	134.7°	155.0°
C6	N1	C5	H1	15.2°	35.0°
C13	C12	C4	H11	180.0°	180.0°
C13	C12	C4	C5	179.9°	179.7°
C12	C13	C1	H12	180.0°	179.9°
C13	C12	C4	C3	0.1°	0.0°
C12	C13	C1	BR1	180.0°	180.0°
C12	C13	C1	C2	0.1°	0.2°
C12	C4	C5	C3	179.8°	179.8°
C4	C12	C13	C1	0.0°	0.0°
C12	C4	C3	C2	0.1°	0.2°
C12	C4	C5	H1	139.2°	159.7°
C4	C12	C13	H12	180.0°	179.9°
C12	C4	C3	H15	179.9°	179.7°
C5	C4	C3	C2	179.9°	180.0°
C5	C4	C12	H11	0.2°	0.3°
C4	C5	N1	H13	45.3°	25.1°
C5	C4	C3	H15	0.1°	0.1°
C13	C1	BR1	C2	179.9°	179.8°
C13	C1	C2	C3	0.1°	0.5°
C1	C13	C12	H11	180.0°	180.0°
C13	C1	C2	H16	179.9°	180.0°
O2	C6	N1	H13	151.3°	179.9°
C4	C3	C2	C1	0.0°	0.5°
C4	C3	C2	H15	180.0°	179.9°
C3	C4	C5	H1	40.6°	20.1°
C3	C4	C12	H11	179.9°	180.0°
C4	C3	C2	H16	180.0°	180.0°
BR1	C1	C2	C3	179.9°	179.8°
BR1	C1	C13	H12	0.1°	0.1°
BR1	C1	C2	H16	0.1°	0.3°
C1	C2	C3	H16	180.0°	179.5°
C2	C1	C13	H12	179.9°	179.7°
C1	C2	C3	H15	180.0°	179.5°
H1	C5	N1	H13	164.8°	145.0°
H2	C8	H3	H4	120.0°	120.0°
H5	C9	H6	H7	120.0°	120.0°
H8	C10	H9	H10	120.0°	119.9°
H11	C12	C13	H12	0.0°	0.1°
H14	N2	O4	H17	179.9°	0.0°
H15	C3	C2	H16	0.0°	0.0°

Release date:	2016-03-30
Definition date:	2015-05-27
Last modified:	2016-03-25
Release status:	REL
Processing site:	RCSB
Derived from:	4ZX8