551

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C16	C15	doub	1.38Å	1.38Å	Aromatic
C16	C17	sing	1.38Å	1.38Å	Aromatic
C15	C14	sing	1.39Å	1.39Å	Aromatic
C17	C18	doub	1.38Å	1.38Å	Aromatic
C10	C9	doub	1.38Å	1.38Å	Aromatic
C10	C11	sing	1.39Å	1.39Å	Aromatic
C14	C11	sing	1.48Å	1.49Å
C14	C19	doub	1.39Å	1.39Å	Aromatic
C9	C8	sing	1.38Å	1.38Å	Aromatic
C11	C12	doub	1.40Å	1.39Å	Aromatic
C8	C7	sing	1.51Å	1.51Å
C8	C13	doub	1.38Å	1.39Å	Aromatic
C12	CL	sing	1.74Å	1.73Å
C12	C13	sing	1.38Å	1.38Å	Aromatic
C7	N1	sing	1.47Å	1.46Å
C18	C19	sing	1.38Å	1.38Å	Aromatic
C6	N1	sing	1.47Å	1.46Å
C6	C5	sing	1.53Å	1.51Å
C4	C5	sing	1.53Å	1.51Å
C4	N	sing	1.47Å	1.45Å
N	C3	sing	1.35Å	1.33Å
C3	O2	doub	1.21Å	1.23Å
C3	C2	sing	1.51Å	1.51Å
C	O	sing	1.45Å	1.45Å
O	C1	sing	1.34Å	1.33Å
C2	C1	sing	1.51Å	1.51Å
C1	O1	doub	1.21Å	1.20Å
C5	H1	sing	1.09Å	1.10Å
C5	H2	sing	1.09Å	1.10Å
C6	H3	sing	1.09Å	1.10Å
C6	H4	sing	1.09Å	1.10Å
C7	H5	sing	1.09Å	1.10Å
C7	H6	sing	1.09Å	1.10Å
C9	H7	sing	1.08Å	1.08Å
C10	H8	sing	1.08Å	1.08Å
C15	H9	sing	1.08Å	1.08Å
C17	H10	sing	1.08Å	1.08Å
C18	H11	sing	1.08Å	1.08Å
C19	H12	sing	1.08Å	1.08Å
C16	H13	sing	1.08Å	1.08Å
C13	H14	sing	1.08Å	1.08Å
N1	H15	sing	1.01Å	1.00Å
C4	H17	sing	1.09Å	1.10Å
C4	H18	sing	1.09Å	1.10Å
N	H19	sing	0.97Å	1.00Å
C2	H20	sing	1.09Å	1.10Å
C2	H21	sing	1.09Å	1.10Å
C	H22	sing	1.09Å	1.10Å
C	H23	sing	1.09Å	1.10Å
C	H24	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C15	C16	C17	120.3°	120.1°
C16	C15	C14	120.8°	119.9°
C16	C15	H9	119.6°	120.0°
C15	C16	H13	119.9°	120.0°
C16	C17	C18	119.7°	120.2°
C16	C17	H10	120.1°	119.9°
C17	C16	H13	119.8°	119.9°
C15	C14	C11	120.9°	120.1°
C15	C14	C19	118.0°	119.8°
C14	C15	H9	119.6°	120.1°
C17	C18	C19	120.3°	120.1°
C18	C17	H10	120.1°	119.9°
C17	C18	H11	119.8°	119.9°
C9	C10	C11	120.8°	119.9°
C10	C9	C8	121.2°	120.2°
C10	C9	H7	119.4°	120.0°
C9	C10	H8	119.6°	120.0°
C10	C11	C14	118.4°	120.1°
C10	C11	C12	117.5°	119.7°
C11	C10	H8	119.6°	120.1°
C11	C14	C19	121.1°	120.1°
C14	C11	C12	124.1°	120.1°
C14	C19	C18	120.8°	119.9°
C14	C19	H12	119.6°	120.1°
C9	C8	C7	120.9°	119.9°
C9	C8	C13	118.4°	120.2°
C8	C9	H7	119.4°	119.9°
C11	C12	CL	120.3°	120.0°
C11	C12	C13	121.6°	119.9°
C7	C8	C13	120.7°	119.9°
C8	C7	N1	113.1°	109.5°
C8	C7	H5	108.6°	109.5°
C8	C7	H6	108.5°	109.5°
C8	C13	C12	120.5°	120.1°
C8	C13	H14	119.8°	119.9°
CL	C12	C13	118.0°	120.1°
C12	C13	H14	119.8°	119.9°
C7	N1	C6	112.2°	111.0°
N1	C7	H5	108.5°	109.5°
N1	C7	H6	108.6°	109.5°
C7	N1	H15	108.8°	111.0°
C19	C18	H11	119.9°	120.0°
C18	C19	H12	119.6°	120.0°
N1	C6	C5	112.6°	109.4°
N1	C6	H3	108.7°	109.4°
N1	C6	H4	108.7°	109.5°
C6	N1	H15	108.8°	111.0°
C6	C5	C4	113.2°	109.4°
C6	C5	H1	108.6°	109.5°
C6	C5	H2	108.6°	109.5°
C5	C6	H3	108.7°	109.5°
C5	C6	H4	108.7°	109.5°
C5	C4	N	112.0°	109.5°
C4	C5	H1	108.5°	109.5°
C4	C5	H2	108.5°	109.5°
C5	C4	H17	108.8°	109.5°
C5	C4	H18	108.8°	109.5°
C4	N	C3	122.8°	120.0°
N	C4	H17	108.8°	109.5°
N	C4	H18	108.9°	109.4°
C4	N	H19	118.6°	120.0°
N	C3	O2	122.7°	120.0°
N	C3	C2	116.0°	120.0°
C3	N	H19	118.6°	120.0°
O2	C3	C2	121.3°	120.0°
C3	C2	C1	107.7°	109.5°
C3	C2	H20	109.9°	109.4°
C3	C2	H21	109.9°	109.5°
C	O	C1	116.1°	117.1°
O	C	H22	109.5°	109.5°
O	C	H23	109.5°	109.5°
O	C	H24	109.5°	109.5°
O	C1	C2	111.1°	120.0°
O	C1	O1	123.8°	120.0°
C2	C1	O1	125.1°	120.0°
C1	C2	H20	109.9°	109.5°
C1	C2	H21	109.9°	109.5°
H1	C5	H2	109.4°	109.5°
H3	C6	H4	109.5°	109.5°
H5	C7	H6	109.5°	109.4°
H17	C4	H18	109.5°	109.5°
H20	C2	H21	109.5°	109.5°
H22	C	H23	109.5°	109.4°
H22	C	H24	109.4°	109.5°
H23	C	H24	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C15	C16	C17	H13	180.0°	179.9°
C16	C15	C14	H9	180.0°	180.0°
C15	C16	C17	C18	0.1°	0.3°
C16	C15	C14	C11	179.6°	180.0°
C16	C15	C14	C19	0.1°	0.2°
C15	C16	C17	H10	179.9°	180.0°
C17	C16	C15	C14	0.0°	0.1°
C16	C17	C18	H10	180.0°	179.7°
C16	C17	C18	C19	0.1°	0.3°
C17	C16	C15	H9	180.0°	180.0°
C16	C17	C18	H11	179.9°	179.7°
C15	C14	C11	C10	30.3°	49.8°
C15	C14	C11	C19	179.5°	179.8°
C15	C14	C11	C12	149.9°	130.2°
C15	C14	C19	C18	0.1°	0.2°
C15	C14	C19	H12	179.9°	179.7°
C14	C15	C16	H13	179.9°	180.0°
C17	C18	C19	C14	0.0°	0.0°
C17	C18	C19	H11	180.0°	180.0°
C17	C18	C19	H12	180.0°	180.0°
C18	C17	C16	H13	179.9°	179.8°
C9	C10	C11	H8	180.0°	179.9°
C9	C10	C11	C14	179.8°	180.0°
C10	C9	C8	H7	180.0°	180.0°
C9	C10	C11	C12	0.1°	0.0°
C10	C9	C8	C7	178.6°	180.0°
C10	C9	C8	C13	0.1°	0.2°
C10	C11	C14	C12	179.8°	180.0°
C10	C11	C14	C19	149.3°	130.0°
C11	C10	C9	C8	0.2°	0.0°
C10	C11	C12	CL	177.1°	180.0°
C10	C11	C12	C13	0.7°	0.2°
C11	C10	C9	H7	179.8°	180.0°
C14	C11	C12	CL	3.1°	0.0°
C14	C11	C12	C13	179.1°	179.8°
C11	C14	C19	C18	179.7°	180.0°
C14	C11	C10	H8	0.3°	0.0°
C11	C14	C15	H9	0.4°	0.0°
C11	C14	C19	H12	0.3°	0.1°
C19	C14	C11	C12	30.6°	50.0°
C14	C19	C18	H12	180.0°	179.9°
C19	C14	C15	H9	179.9°	179.8°
C14	C19	C18	H11	180.0°	180.0°
C9	C8	C7	C13	178.7°	179.8°
C9	C8	C13	C12	0.8°	0.5°
C9	C8	C7	N1	126.8°	89.7°
C9	C8	C7	H5	6.3°	30.3°
C9	C8	C7	H6	112.6°	150.2°
C8	C9	C10	H8	179.8°	180.0°
C9	C8	C13	H14	179.2°	179.7°
C11	C12	C13	C8	1.1°	0.5°
C11	C12	CL	C13	177.9°	179.7°
C12	C11	C10	H8	179.9°	180.0°
C11	C12	C13	H14	178.9°	179.7°
C7	C8	C13	C12	177.9°	179.8°
C8	C7	N1	H5	120.5°	120.0°
C8	C7	N1	H6	120.5°	120.0°
C8	C7	N1	C6	167.1°	180.0°
C8	C7	H5	H6	118.3°	120.0°
C7	C8	C9	H7	1.4°	0.0°
C7	C8	C13	H14	2.1°	0.0°
C8	C7	N1	H15	46.7°	56.0°
C8	C13	C12	CL	176.8°	179.8°
C8	C13	C12	H14	180.0°	179.8°
C13	C8	C7	N1	54.5°	90.0°
C13	C8	C7	H5	175.1°	150.0°
C13	C8	C7	H6	66.0°	30.0°
C13	C8	C9	H7	179.9°	179.8°
CL	C12	C13	H14	3.2°	0.0°
C7	N1	C6	H15	120.4°	124.0°
C7	N1	C6	C5	163.3°	180.0°
C7	N1	C6	H3	42.9°	60.0°
C7	N1	C6	H4	76.2°	60.0°
N1	C7	H5	H6	118.4°	120.0°
C19	C18	C17	H10	180.0°	180.0°
N1	C6	C5	H3	120.5°	120.0°
N1	C6	C5	H4	120.5°	120.0°
N1	C6	C5	C4	177.9°	180.0°
N1	C6	C5	H1	57.3°	60.0°
N1	C6	C5	H2	61.6°	60.0°
N1	C6	H3	H4	118.6°	120.0°
C6	N1	C7	H5	72.4°	60.0°
C6	N1	C7	H6	46.6°	60.0°
C6	C5	C4	H1	120.6°	120.0°
C6	C5	C4	H2	120.6°	120.0°
C6	C5	C4	N	151.9°	180.0°
C6	C5	H1	H2	118.3°	120.0°
C5	C6	H3	H4	118.6°	120.1°
C5	C6	N1	H15	76.2°	56.0°
C6	C5	C4	H17	87.7°	60.0°
C6	C5	C4	H18	31.6°	60.0°
C5	C4	N	H17	120.4°	120.0°
C5	C4	N	H18	120.4°	120.0°
C5	C4	N	C3	118.3°	180.0°
C4	C5	H1	H2	118.3°	120.0°
C4	C5	C6	H3	61.6°	60.0°
C4	C5	C6	H4	57.4°	60.0°
C5	C4	H17	H18	118.8°	120.1°
C5	C4	N	H19	61.7°	0.1°
C4	N	C3	H19	180.0°	179.9°
C4	N	C3	O2	8.5°	0.1°
C4	N	C3	C2	171.6°	180.0°
N	C4	C5	H1	31.4°	60.0°
N	C4	C5	H2	87.5°	60.0°
N	C4	H17	H18	118.9°	120.0°
N	C3	O2	C2	179.9°	179.9°
N	C3	C2	C1	144.3°	180.0°
C3	N	C4	H17	2.1°	60.1°
C3	N	C4	H18	121.3°	59.9°
N	C3	C2	H20	24.6°	59.9°
N	C3	C2	H21	96.0°	60.0°
O2	C3	C2	C1	35.8°	0.0°
O2	C3	N	H19	171.5°	180.0°
O2	C3	C2	H20	155.6°	120.0°
O2	C3	C2	H21	83.9°	120.0°
C3	C2	C1	O	112.7°	179.7°
C3	C2	C1	H20	119.7°	120.0°
C3	C2	C1	H21	119.7°	120.0°
C3	C2	C1	O1	67.3°	0.0°
C2	C3	N	H19	8.4°	0.1°
C3	C2	H20	H21	120.8°	120.0°
C	O	C1	C2	146.8°	179.7°
C	O	C1	O1	33.2°	0.0°
O	C	H22	H23	120.1°	120.0°
O	C	H22	H24	120.0°	120.1°
O	C	H23	H24	120.0°	120.1°
O	C1	C2	O1	180.0°	179.7°
O	C1	C2	H20	7.0°	60.3°
O	C1	C2	H21	127.6°	59.7°
C1	O	C	H22	180.0°	60.0°
C1	O	C	H23	60.0°	60.0°
C1	O	C	H24	60.0°	180.0°
C1	C2	H20	H21	120.8°	120.0°
O1	C1	C2	H20	173.0°	120.0°
O1	C1	C2	H21	52.4°	120.0°
H1	C5	C6	H3	177.8°	59.9°
H1	C5	C6	H4	63.1°	180.0°
H1	C5	C4	H17	151.7°	180.0°
H1	C5	C4	H18	89.0°	60.0°
H2	C5	C6	H3	58.9°	180.0°
H2	C5	C6	H4	178.0°	59.9°
H2	C5	C4	H17	32.9°	60.0°
H2	C5	C4	H18	152.1°	180.0°
H3	C6	N1	H15	163.3°	64.0°
H4	C6	N1	H15	44.2°	176.0°
H5	C7	N1	H15	167.2°	176.1°
H6	C7	N1	H15	73.8°	64.0°
H7	C9	C10	H8	0.2°	0.1°
H9	C15	C16	H13	0.1°	0.0°
H10	C17	C18	H11	0.0°	0.0°
H10	C17	C16	H13	0.1°	0.0°
H11	C18	C19	H12	0.0°	0.1°
H17	C4	N	H19	177.9°	120.0°
H18	C4	N	H19	58.7°	120.0°
H22	C	H23	H24	119.9°	120.0°

Release date:	2016-11-30
Definition date:	2015-07-27
Last modified:	2016-11-25
Release status:	REL
Processing site:	RCSB
Derived from:	5CU2