40W

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C10	C7	sing	1.53Å	1.53Å
N1	C17	sing	1.35Å	1.31Å
C9	C7	sing	1.53Å	1.53Å
C7	C8	sing	1.53Å	1.53Å
C7	C6	sing	1.53Å	1.54Å
C13	C12	doub	1.38Å	1.39Å	Aromatic
C13	C14	sing	1.40Å	1.40Å	Aromatic
C17	C14	sing	1.48Å	1.49Å
C17	O1	doub	1.22Å	1.26Å
C12	C11	sing	1.39Å	1.40Å	Aromatic
C8	C3	sing	1.51Å	1.50Å
C14	C15	doub	1.40Å	1.40Å	Aromatic
C6	C5	sing	1.52Å	1.51Å
C5	O	doub	1.21Å	1.23Å
C5	C4	sing	1.47Å	1.47Å
C3	C4	doub	1.39Å	1.38Å	Aromatic
C3	N	sing	1.34Å	1.39Å	Aromatic
C11	N	sing	1.40Å	1.44Å
C11	C16	doub	1.39Å	1.40Å	Aromatic
C4	C1	sing	1.45Å	1.44Å	Aromatic
C15	C16	sing	1.38Å	1.38Å	Aromatic
N	C2	sing	1.37Å	1.38Å	Aromatic
C1	C2	doub	1.35Å	1.36Å	Aromatic
C1	C	sing	1.51Å	1.51Å
N1	H1	sing	0.97Å	1.00Å
N1	H2	sing	0.97Å	1.00Å
C6	H3	sing	1.09Å	1.10Å
C6	H4	sing	1.09Å	1.10Å
C8	H5	sing	1.09Å	1.10Å
C8	H6	sing	1.09Å	1.10Å
C10	H7	sing	1.09Å	1.10Å
C10	H8	sing	1.09Å	1.10Å
C10	H9	sing	1.09Å	1.10Å
C13	H10	sing	1.08Å	1.08Å
C15	H11	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å
C16	H13	sing	1.08Å	1.08Å
C2	H14	sing	1.08Å	1.08Å
C9	H15	sing	1.09Å	1.10Å
C9	H16	sing	1.09Å	1.10Å
C9	H17	sing	1.09Å	1.10Å
C	H18	sing	1.09Å	1.10Å
C	H19	sing	1.09Å	1.10Å
C	H20	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C10	C7	C9	108.5°	109.2°
C10	C7	C8	110.4°	109.2°
C10	C7	C6	110.1°	109.1°
C7	C10	H7	109.5°	109.4°
C7	C10	H8	109.4°	109.5°
C7	C10	H9	109.5°	109.5°
N1	C17	C14	117.4°	119.9°
N1	C17	O1	122.9°	120.1°
C17	N1	H1	120.0°	120.0°
C17	N1	H2	120.0°	119.9°
C9	C7	C8	109.3°	109.3°
C9	C7	C6	110.2°	109.3°
C7	C9	H15	109.5°	109.4°
C7	C9	H16	109.4°	109.5°
C7	C9	H17	109.5°	109.5°
C8	C7	C6	108.4°	110.7°
C7	C8	C3	113.8°	109.3°
C7	C8	H5	108.4°	109.5°
C7	C8	H6	108.4°	109.5°
C7	C6	C5	115.2°	108.4°
C7	C6	H3	108.0°	109.7°
C7	C6	H4	108.0°	109.7°
C12	C13	C14	120.8°	120.0°
C13	C12	C11	119.8°	120.0°
C12	C13	H10	119.6°	120.0°
C13	C12	H12	120.1°	120.0°
C13	C14	C17	120.2°	120.1°
C13	C14	C15	119.0°	119.8°
C14	C13	H10	119.6°	120.0°
C14	C17	O1	119.7°	120.0°
C17	C14	C15	120.8°	120.1°
C12	C11	N	119.9°	119.9°
C12	C11	C16	119.8°	120.1°
C11	C12	H12	120.1°	120.0°
C8	C3	C4	125.2°	122.8°
C8	C3	N	126.9°	129.6°
C3	C8	H5	108.4°	109.6°
C3	C8	H6	108.4°	109.4°
C14	C15	C16	120.5°	119.9°
C14	C15	H11	119.7°	120.0°
C6	C5	O	120.5°	122.4°
C6	C5	C4	118.1°	115.1°
C5	C6	H3	108.0°	109.7°
C5	C6	H4	108.0°	109.7°
O	C5	C4	121.4°	122.5°
C5	C4	C3	118.1°	122.0°
C5	C4	C1	134.3°	131.2°
C4	C3	N	107.9°	107.6°
C3	C4	C1	107.6°	106.8°
C3	N	C11	126.6°	124.8°
C3	N	C2	108.0°	110.4°
N	C11	C16	120.3°	119.9°
C11	N	C2	124.9°	124.8°
C11	C16	C15	120.0°	120.1°
C11	C16	H13	120.0°	120.0°
C4	C1	C2	106.6°	106.0°
C4	C1	C	128.3°	127.0°
C16	C15	H11	119.8°	120.1°
C15	C16	H13	120.0°	119.9°
N	C2	C1	109.9°	109.2°
N	C2	H14	125.1°	125.4°
C2	C1	C	125.1°	127.0°
C1	C2	H14	125.0°	125.4°
C1	C	H18	109.5°	109.5°
C1	C	H19	109.4°	109.5°
C1	C	H20	109.4°	109.5°
H1	N1	H2	120.0°	120.0°
H3	C6	H4	109.5°	109.7°
H5	C8	H6	109.5°	109.6°
H7	C10	H8	109.5°	109.4°
H7	C10	H9	109.5°	109.5°
H8	C10	H9	109.5°	109.5°
H15	C9	H16	109.5°	109.5°
H15	C9	H17	109.5°	109.5°
H16	C9	H17	109.5°	109.5°
H18	C	H19	109.5°	109.5°
H18	C	H20	109.5°	109.4°
H19	C	H20	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C10	C7	C9	C8	120.4°	119.4°
C10	C7	C9	C6	120.6°	119.3°
C10	C7	C8	C6	120.6°	120.2°
C10	C7	C8	C3	75.6°	67.7°
C10	C7	C6	C5	68.7°	55.6°
C10	C7	C6	H3	170.4°	64.1°
C10	C7	C6	H4	52.1°	175.3°
C10	C7	C8	H5	45.0°	52.4°
C10	C7	C8	H6	163.8°	172.5°
C7	C10	H7	H8	120.0°	119.9°
C7	C10	H7	H9	120.0°	120.0°
C7	C10	H8	H9	120.0°	120.1°
C10	C7	C9	H15	180.0°	59.4°
C10	C7	C9	H16	60.0°	60.6°
C10	C7	C9	H17	60.0°	179.4°
N1	C17	C14	C13	30.5°	180.0°
N1	C17	C14	O1	178.7°	179.9°
N1	C17	C14	C15	148.3°	0.0°
C17	N1	H1	H2	180.0°	179.7°
C9	C7	C8	C6	120.1°	120.4°
C9	C7	C8	C3	165.1°	173.0°
C9	C7	C6	C5	171.6°	174.9°
C9	C7	C6	H3	50.8°	55.2°
C9	C7	C6	H4	67.5°	65.4°
C9	C7	C8	H5	74.2°	67.0°
C9	C7	C8	H6	44.5°	53.2°
C9	C7	C10	H7	180.0°	179.5°
C9	C7	C10	H8	60.0°	60.6°
C9	C7	C10	H9	60.0°	59.4°
C7	C9	H15	H16	120.0°	120.0°
C7	C9	H15	H17	120.0°	119.9°
C7	C9	H16	H17	120.0°	120.0°
C7	C8	C3	H5	120.6°	120.0°
C7	C8	C3	H6	120.6°	119.9°
C8	C7	C6	C5	52.1°	64.7°
C7	C8	C3	C4	20.1°	20.2°
C7	C8	C3	N	156.9°	159.5°
C8	C7	C6	H3	68.7°	175.6°
C8	C7	C6	H4	172.9°	55.0°
C7	C8	H5	H6	118.0°	120.1°
C8	C7	C10	H7	60.3°	60.0°
C8	C7	C10	H8	179.7°	179.9°
C8	C7	C10	H9	59.7°	60.0°
C8	C7	C9	H15	59.6°	60.0°
C8	C7	C9	H16	60.4°	180.0°
C8	C7	C9	H17	179.6°	60.0°
C6	C7	C8	C3	45.0°	52.5°
C7	C6	C5	H3	120.8°	119.7°
C7	C6	C5	H4	120.9°	119.8°
C7	C6	C5	O	144.3°	137.5°
C7	C6	C5	C4	32.5°	42.5°
C7	C6	H3	H4	117.4°	120.6°
C6	C7	C8	H5	165.7°	172.6°
C6	C7	C8	H6	75.6°	67.3°
C6	C7	C10	H7	59.3°	61.1°
C6	C7	C10	H8	60.6°	58.8°
C6	C7	C10	H9	179.3°	178.8°
C6	C7	C9	H15	59.4°	178.7°
C6	C7	C9	H16	179.4°	58.7°
C6	C7	C9	H17	60.6°	61.3°
C12	C13	C14	H10	180.0°	179.7°
C12	C13	C14	C17	178.0°	180.0°
C13	C12	C11	H12	180.0°	180.0°
C12	C13	C14	C15	0.9°	0.0°
C13	C12	C11	N	177.8°	180.0°
C13	C12	C11	C16	0.9°	0.1°
C13	C14	C17	C15	178.8°	180.0°
C13	C14	C17	O1	150.8°	0.0°
C14	C13	C12	C11	0.2°	0.0°
C13	C14	C15	C16	0.4°	0.1°
C13	C14	C15	H11	179.6°	180.0°
C14	C13	C12	H12	179.8°	180.0°
C17	C14	C15	C16	178.4°	179.9°
C14	C17	N1	H1	178.6°	0.0°
C14	C17	N1	H2	1.4°	179.7°
C17	C14	C13	H10	2.0°	0.3°
C17	C14	C15	H11	1.6°	0.0°
O1	C17	C14	C15	30.4°	180.0°
O1	C17	N1	H1	0.0°	180.0°
O1	C17	N1	H2	180.0°	0.3°
C12	C11	N	C3	126.7°	130.2°
C12	C11	N	C16	178.8°	179.9°
C12	C11	C16	C15	1.4°	0.1°
C12	C11	N	C2	44.9°	50.1°
C11	C12	C13	H10	179.8°	179.7°
C12	C11	C16	H13	178.6°	180.0°
C8	C3	C4	C5	2.3°	0.6°
C8	C3	C4	N	177.5°	179.7°
C8	C3	N	C11	4.3°	0.4°
C8	C3	C4	C1	177.1°	179.6°
C8	C3	N	C2	177.0°	179.4°
C3	C8	H5	H6	118.0°	120.0°
C14	C15	C16	C11	0.7°	0.1°
C14	C15	C16	H11	180.0°	179.9°
C15	C14	C13	H10	179.1°	179.7°
C14	C15	C16	H13	179.3°	180.0°
C6	C5	O	C4	176.7°	179.9°
C6	C5	C4	C3	3.8°	11.2°
C6	C5	C4	C1	177.0°	168.5°
C5	C6	H3	H4	117.4°	120.5°
O	C5	C4	C3	172.9°	168.8°
O	C5	C4	C1	6.3°	11.4°
O	C5	C6	H3	94.9°	17.8°
O	C5	C6	H4	23.4°	102.7°
C5	C4	C3	C1	179.4°	179.8°
C5	C4	C3	N	179.8°	179.7°
C5	C4	C1	C2	179.5°	179.8°
C5	C4	C1	C	0.3°	0.2°
C4	C5	C6	H3	88.4°	162.2°
C4	C5	C6	H4	153.3°	77.2°
C4	C3	N	C11	173.2°	179.9°
C4	C3	N	C2	0.4°	0.2°
C3	C4	C1	C2	0.2°	0.1°
C3	C4	C1	C	179.0°	179.9°
C4	C3	C8	H5	140.7°	140.2°
C4	C3	C8	H6	100.5°	99.7°
C3	N	C11	C2	171.6°	179.8°
C3	N	C11	C16	52.1°	49.7°
N	C3	C4	C1	0.4°	0.1°
C3	N	C2	C1	0.3°	0.3°
N	C3	C8	H5	36.3°	39.5°
N	C3	C8	H6	82.4°	80.6°
C3	N	C2	H14	179.7°	179.8°
N	C11	C16	C15	177.4°	180.0°
C11	N	C2	C1	173.2°	179.9°
N	C11	C12	H12	2.2°	0.0°
N	C11	C16	H13	2.7°	0.1°
C11	N	C2	H14	6.8°	0.1°
C11	C16	C15	H13	180.0°	179.9°
C16	C11	N	C2	136.3°	130.0°
C11	C16	C15	H11	179.3°	180.0°
C16	C11	C12	H12	179.1°	180.0°
C4	C1	C2	N	0.0°	0.2°
C4	C1	C2	C	179.3°	180.0°
C4	C1	C2	H14	179.9°	179.8°
C4	C1	C	H18	89.5°	89.9°
C4	C1	C	H19	150.5°	150.0°
C4	C1	C	H20	30.5°	30.0°
N	C2	C1	H14	180.0°	179.9°
N	C2	C1	C	179.3°	179.8°
C2	C1	C	H18	89.6°	90.0°
C2	C1	C	H19	30.4°	30.0°
C2	C1	C	H20	150.4°	150.0°
C	C1	C2	H14	0.7°	0.2°
C1	C	H18	H19	120.0°	120.1°
C1	C	H18	H20	120.0°	120.0°
C1	C	H19	H20	119.9°	120.0°
H7	C10	H8	H9	120.0°	120.0°
H10	C13	C12	H12	0.2°	0.3°
H11	C15	C16	H13	0.8°	0.1°
H15	C9	H16	H17	120.0°	120.0°
H18	C	H19	H20	120.0°	119.9°

Release date:	2015-03-04
Definition date:	2015-01-08
Last modified:	2015-02-27
Release status:	REL
Processing site:	RCSB
Derived from:	4XIP