49Z

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C11	C3	sing	1.51Å	1.46Å
C3	C4	doub	1.33Å	1.37Å	Aromatic
C3	S1	sing	1.76Å	1.72Å	Aromatic
C4	C5	sing	1.38Å	1.40Å	Aromatic
C5	C2	doub	1.33Å	1.38Å	Aromatic
S1	C2	sing	1.76Å	1.72Å	Aromatic
C2	C10	sing	1.51Å	1.48Å
C10	N9	sing	1.47Å	1.46Å
N9	C15	sing	1.47Å	1.46Å
C15	C12	sing	1.53Å	1.52Å
C12	C7	sing	1.51Å	1.49Å
C14	C7	doub	1.38Å	1.38Å	Aromatic
C14	C16	sing	1.38Å	1.38Å	Aromatic
C7	C6	sing	1.38Å	1.39Å	Aromatic
C16	C17	doub	1.38Å	1.38Å	Aromatic
C6	F8	sing	1.35Å	1.34Å
C6	C13	doub	1.38Å	1.38Å	Aromatic
C17	C13	sing	1.38Å	1.37Å	Aromatic
C16	H1	sing	1.08Å	1.08Å
C17	H2	sing	1.08Å	1.08Å
C14	H3	sing	1.08Å	1.08Å
C13	H4	sing	1.08Å	1.08Å
C4	H5	sing	1.08Å	1.08Å
C5	H6	sing	1.08Å	1.08Å
C11	H7	sing	1.09Å	1.10Å
C11	H8	sing	1.09Å	1.10Å
C11	H9	sing	1.09Å	1.10Å
C12	H10	sing	1.09Å	1.10Å
C12	H11	sing	1.09Å	1.10Å
C10	H12	sing	1.09Å	1.10Å
C10	H13	sing	1.09Å	1.10Å
C15	H14	sing	1.09Å	1.10Å
C15	H15	sing	1.09Å	1.10Å
N9	H16	sing	1.01Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C11	C3	C4	127.7°	125.2°
C11	C3	S1	120.7°	125.2°
C3	C11	H7	109.5°	109.5°
C3	C11	H8	109.5°	109.4°
C3	C11	H9	109.5°	109.5°
C4	C3	S1	111.6°	109.6°
C3	C4	C5	111.7°	114.9°
C3	C4	H5	124.2°	122.5°
C3	S1	C2	92.6°	91.0°
C4	C5	C2	114.7°	114.9°
C5	C4	H5	124.2°	122.5°
C4	C5	H6	122.6°	122.5°
C5	C2	S1	109.4°	109.6°
C5	C2	C10	128.8°	125.2°
C2	C5	H6	122.6°	122.6°
S1	C2	C10	121.8°	125.2°
C2	C10	N9	111.1°	109.5°
C2	C10	H12	109.0°	109.5°
C2	C10	H13	109.1°	109.5°
C10	N9	C15	111.5°	111.0°
N9	C10	H12	109.1°	109.5°
N9	C10	H13	109.1°	109.5°
C10	N9	H16	109.0°	110.9°
N9	C15	C12	112.3°	109.5°
N9	C15	H14	108.8°	109.4°
N9	C15	H15	108.8°	109.5°
C15	N9	H16	108.9°	111.0°
C15	C12	C7	110.4°	109.4°
C15	C12	H10	109.2°	109.5°
C15	C12	H11	109.2°	109.5°
C12	C15	H14	108.8°	109.5°
C12	C15	H15	108.8°	109.5°
C12	C7	C14	120.4°	120.0°
C12	C7	C6	120.9°	120.0°
C7	C12	H10	109.3°	109.5°
C7	C12	H11	109.3°	109.4°
C7	C14	C16	119.0°	120.0°
C14	C7	C6	118.7°	120.0°
C7	C14	H3	120.5°	120.0°
C14	C16	C17	121.7°	120.1°
C14	C16	H1	119.2°	120.0°
C16	C14	H3	120.5°	120.0°
C7	C6	F8	119.4°	120.1°
C7	C6	C13	122.8°	119.9°
C16	C17	C13	120.5°	120.0°
C17	C16	H1	119.2°	119.9°
C16	C17	H2	119.7°	120.0°
F8	C6	C13	117.8°	120.0°
C6	C13	C17	117.4°	120.0°
C6	C13	H4	121.3°	120.0°
C13	C17	H2	119.8°	120.0°
C17	C13	H4	121.3°	120.0°
H7	C11	H8	109.4°	109.5°
H7	C11	H9	109.5°	109.5°
H8	C11	H9	109.5°	109.5°
H10	C12	H11	109.5°	109.5°
H12	C10	H13	109.5°	109.4°
H14	C15	H15	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C11	C3	C4	S1	179.9°	179.9°
C11	C3	C4	C5	179.6°	180.0°
C11	C3	S1	C2	178.9°	179.8°
C11	C3	C4	H5	0.4°	0.4°
C3	C11	H7	H8	120.0°	119.9°
C3	C11	H7	H9	120.0°	120.0°
C3	C11	H8	H9	120.0°	120.0°
C3	C4	C5	H5	180.0°	179.7°
C3	C4	C5	C2	0.7°	0.3°
C4	C3	S1	C2	1.0°	0.2°
C3	C4	C5	H6	179.3°	179.7°
C4	C3	C11	H7	179.9°	90.0°
C4	C3	C11	H8	60.1°	150.1°
C4	C3	C11	H9	59.9°	30.1°
S1	C3	C4	C5	0.4°	0.0°
C3	S1	C2	C5	1.4°	0.3°
C3	S1	C2	C10	179.9°	179.9°
S1	C3	C4	H5	179.6°	179.7°
S1	C3	C11	H7	0.0°	89.9°
S1	C3	C11	H8	120.0°	30.0°
S1	C3	C11	H9	120.0°	150.0°
C4	C5	C2	H6	180.0°	180.0°
C4	C5	C2	S1	1.4°	0.4°
C4	C5	C2	C10	179.9°	180.0°
C5	C2	S1	C10	178.6°	179.6°
C5	C2	C10	N9	91.4°	90.0°
C2	C5	C4	H5	179.3°	180.0°
C5	C2	C10	H12	28.8°	149.9°
C5	C2	C10	H13	148.3°	30.0°
S1	C2	C10	N9	90.4°	89.5°
S1	C2	C5	H6	178.6°	179.6°
S1	C2	C10	H12	149.4°	30.5°
S1	C2	C10	H13	29.9°	150.4°
C2	C10	N9	H12	120.2°	120.0°
C2	C10	N9	H13	120.3°	120.0°
C2	C10	N9	C15	173.2°	180.0°
C10	C2	C5	H6	0.1°	0.0°
C2	C10	H12	H13	119.2°	120.0°
C2	C10	N9	H16	66.6°	56.0°
C10	N9	C15	H16	120.3°	123.9°
C10	N9	C15	C12	167.9°	180.0°
N9	C10	H12	H13	119.3°	119.9°
C10	N9	C15	H14	71.6°	60.0°
C10	N9	C15	H15	47.5°	60.0°
N9	C15	C12	H14	120.4°	120.0°
N9	C15	C12	H15	120.4°	120.0°
N9	C15	C12	C7	149.8°	180.0°
N9	C15	C12	H10	90.0°	60.0°
N9	C15	C12	H11	29.7°	60.1°
C15	N9	C10	H12	52.9°	60.0°
C15	N9	C10	H13	66.6°	60.0°
N9	C15	H14	H15	118.7°	120.0°
C15	C12	C7	H10	120.1°	120.0°
C15	C12	C7	H11	120.1°	120.0°
C15	C12	C7	C14	107.5°	100.0°
C15	C12	C7	C6	72.5°	79.4°
C15	C12	H10	H11	119.6°	120.1°
C12	C15	H14	H15	118.7°	120.0°
C12	C15	N9	H16	47.6°	56.1°
C12	C7	C14	C6	179.9°	179.4°
C12	C7	C14	C16	180.0°	179.9°
C12	C7	C6	F8	0.1°	0.6°
C12	C7	C6	C13	179.5°	179.7°
C12	C7	C14	H3	0.0°	0.0°
C7	C12	H10	H11	119.6°	120.0°
C7	C12	C15	H14	29.4°	60.0°
C7	C12	C15	H15	89.8°	60.0°
C7	C14	C16	H3	180.0°	179.9°
C7	C14	C16	C17	0.3°	0.1°
C14	C7	C6	F8	179.9°	180.0°
C14	C7	C6	C13	0.6°	0.9°
C7	C14	C16	H1	179.8°	179.7°
C14	C7	C12	H10	132.3°	140.0°
C14	C7	C12	H11	12.6°	20.0°
C16	C14	C7	C6	0.1°	0.6°
C14	C16	C17	H1	180.0°	179.8°
C14	C16	C17	C13	0.2°	0.2°
C14	C16	C17	H2	179.8°	179.8°
C7	C6	F8	C13	179.4°	179.2°
C7	C6	C13	C17	0.6°	0.5°
C6	C7	C14	H3	179.9°	179.4°
C7	C6	C13	H4	179.4°	179.5°
C6	C7	C12	H10	47.6°	40.6°
C6	C7	C12	H11	167.3°	160.6°
C16	C17	C13	C6	0.2°	0.0°
C16	C17	C13	H2	180.0°	180.0°
C17	C16	C14	H3	179.7°	180.0°
C16	C17	C13	H4	179.8°	180.0°
F8	C6	C13	C17	180.0°	179.7°
F8	C6	C13	H4	0.0°	0.3°
C6	C13	C17	H4	180.0°	180.0°
C6	C13	C17	H2	179.8°	180.0°
C13	C17	C16	H1	179.8°	180.0°
H1	C16	C17	H2	0.2°	0.0°
H1	C16	C14	H3	0.2°	0.3°
H2	C17	C13	H4	0.2°	0.0°
H5	C4	C5	H6	0.7°	0.0°
H7	C11	H8	H9	120.0°	120.1°
H10	C12	C15	H14	149.5°	180.0°
H10	C12	C15	H15	30.4°	60.0°
H11	C12	C15	H14	90.8°	59.9°
H11	C12	C15	H15	150.1°	179.9°
H12	C10	N9	H16	173.2°	176.0°
H13	C10	N9	H16	53.7°	64.0°
H14	C15	N9	H16	168.1°	64.0°
H15	C15	N9	H16	72.8°	176.1°

Release date:	2015-05-06
Definition date:	2015-02-19
Last modified:	2015-05-01
Release status:	REL
Processing site:	RCSB
Derived from:	4Y2Y