A3V

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C11	C10	sing	1.53Å	1.53Å
C11	C12	sing	1.53Å	1.52Å
C10	C9	sing	1.53Å	1.51Å
C12	C13	sing	1.53Å	1.51Å
N	C	sing	1.47Å	1.44Å
C9	C8	sing	1.53Å	1.51Å
C9	C14	sing	1.53Å	1.53Å
C	C1	sing	1.53Å	1.51Å
C13	C14	sing	1.53Å	1.53Å
C8	O1	sing	1.43Å	1.42Å
C1	C2	sing	1.53Å	1.51Å
O	C2	sing	1.43Å	1.43Å
O1	C7	sing	1.36Å	1.37Å
C15	C7	doub	1.39Å	1.40Å	Aromatic
C15	C3	sing	1.38Å	1.39Å	Aromatic
C2	C3	sing	1.51Å	1.52Å
C7	C6	sing	1.39Å	1.37Å	Aromatic
C3	C4	doub	1.38Å	1.38Å	Aromatic
C6	C5	doub	1.38Å	1.37Å	Aromatic
C4	C5	sing	1.38Å	1.38Å	Aromatic
O	H1	sing	0.97Å	0.95Å
C2	H2	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
C1	H4	sing	1.09Å	1.10Å
C	H5	sing	1.09Å	1.10Å
C	H6	sing	1.09Å	1.10Å
N	H7	sing	1.01Å	1.00Å
N	H8	sing	1.01Å	1.00Å
C15	H10	sing	1.08Å	1.08Å
C6	H11	sing	1.08Å	1.08Å
C5	H12	sing	1.08Å	1.08Å
C4	H13	sing	1.08Å	1.08Å
C8	H14	sing	1.09Å	1.10Å
C8	H15	sing	1.09Å	1.10Å
C9	H16	sing	1.09Å	1.10Å
C14	H17	sing	1.09Å	1.10Å
C14	H18	sing	1.09Å	1.10Å
C13	H19	sing	1.09Å	1.10Å
C13	H20	sing	1.09Å	1.10Å
C12	H21	sing	1.09Å	1.10Å
C12	H22	sing	1.09Å	1.10Å
C11	H23	sing	1.09Å	1.10Å
C11	H24	sing	1.09Å	1.10Å
C10	H25	sing	1.09Å	1.10Å
C10	H26	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C10	C11	C12	111.6°	109.5°
C11	C10	C9	111.0°	109.5°
C10	C11	H23	108.9°	109.4°
C10	C11	H24	108.9°	109.5°
C11	C10	H25	109.1°	109.5°
C11	C10	H26	109.1°	109.5°
C11	C12	C13	111.0°	109.5°
C11	C12	H21	109.1°	109.5°
C11	C12	H22	109.1°	109.5°
C12	C11	H23	108.9°	109.5°
C12	C11	H24	109.0°	109.5°
C10	C9	C8	112.6°	109.4°
C10	C9	C14	108.7°	109.5°
C10	C9	H16	108.3°	109.4°
C9	C10	H25	109.1°	109.4°
C9	C10	H26	109.1°	109.5°
C12	C13	C14	112.0°	109.5°
C12	C13	H19	108.8°	109.4°
C12	C13	H20	108.8°	109.5°
C13	C12	H21	109.1°	109.5°
C13	C12	H22	109.1°	109.4°
N	C	C1	118.5°	109.5°
N	C	H5	107.2°	109.5°
N	C	H6	107.1°	109.5°
C	N	H7	109.5°	111.0°
C	N	H8	109.4°	111.0°
C8	C9	C14	110.7°	109.5°
C9	C8	O1	104.0°	109.5°
C9	C8	H14	110.8°	109.5°
C9	C8	H15	110.8°	109.5°
C8	C9	H16	108.3°	109.5°
C9	C14	C13	113.9°	109.5°
C14	C9	H16	108.1°	109.5°
C9	C14	H17	108.3°	109.5°
C9	C14	H18	108.3°	109.5°
C	C1	C2	114.8°	109.5°
C	C1	H3	108.1°	109.5°
C	C1	H4	108.1°	109.5°
C1	C	H5	107.2°	109.5°
C1	C	H6	107.2°	109.5°
C13	C14	H17	108.4°	109.5°
C13	C14	H18	108.4°	109.4°
C14	C13	H19	108.8°	109.5°
C14	C13	H20	108.8°	109.5°
C8	O1	C7	121.0°	117.0°
O1	C8	H14	110.8°	109.4°
O1	C8	H15	110.8°	109.5°
C1	C2	O	109.3°	109.5°
C1	C2	C3	113.9°	109.4°
C1	C2	H2	106.8°	109.4°
C2	C1	H3	108.1°	109.5°
C2	C1	H4	108.1°	109.5°
O	C2	C3	112.0°	109.5°
C2	O	H1	109.5°	114.0°
O	C2	H2	107.8°	109.5°
O1	C7	C15	122.3°	120.1°
O1	C7	C6	117.5°	120.1°
C7	C15	C3	119.9°	119.9°
C15	C7	C6	120.3°	119.9°
C7	C15	H10	120.1°	120.0°
C15	C3	C2	122.9°	120.0°
C15	C3	C4	118.7°	120.1°
C3	C15	H10	120.0°	120.0°
C2	C3	C4	118.3°	120.0°
C3	C2	H2	106.7°	109.5°
C7	C6	C5	119.3°	120.0°
C7	C6	H11	120.3°	120.0°
C3	C4	C5	120.9°	120.1°
C3	C4	H13	119.6°	120.0°
C6	C5	C4	121.0°	120.0°
C5	C6	H11	120.4°	120.0°
C6	C5	H12	119.5°	120.0°
C4	C5	H12	119.5°	120.0°
C5	C4	H13	119.6°	119.9°
H3	C1	H4	109.5°	109.5°
H5	C	H6	109.5°	109.5°
H7	N	H8	109.5°	111.0°
H14	C8	H15	109.5°	109.5°
H17	C14	H18	109.5°	109.5°
H19	C13	H20	109.5°	109.5°
H21	C12	H22	109.5°	109.5°
H23	C11	H24	109.5°	109.5°
H25	C10	H26	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C10	C11	C12	H23	120.3°	120.0°
C10	C11	C12	H24	120.3°	120.0°
C11	C10	C9	H25	120.2°	119.9°
C11	C10	C9	H26	120.2°	120.0°
C10	C11	C12	C13	55.5°	60.0°
C11	C10	C9	C8	179.6°	180.0°
C11	C10	C9	C14	57.4°	60.0°
C11	C10	C9	H16	59.8°	60.1°
C10	C11	C12	H21	64.7°	180.0°
C10	C11	C12	H22	175.7°	60.0°
C10	C11	H23	H24	119.0°	120.0°
C11	C10	H25	H26	119.3°	120.1°
C12	C11	C10	C9	59.7°	60.0°
C11	C12	C13	H21	120.2°	120.0°
C11	C12	C13	H22	120.2°	120.0°
C11	C12	C13	C14	51.0°	60.0°
C11	C12	C13	H19	171.4°	60.0°
C11	C12	C13	H20	69.4°	180.0°
C11	C12	H21	H22	119.3°	120.0°
C12	C11	H23	H24	119.1°	120.0°
C12	C11	C10	H25	180.0°	60.0°
C12	C11	C10	H26	60.5°	180.0°
C10	C9	C8	C14	121.9°	120.0°
C10	C9	C8	H16	119.7°	119.9°
C10	C9	C14	H16	117.4°	120.0°
C10	C9	C14	C13	54.3°	60.0°
C10	C9	C8	O1	172.7°	65.0°
C10	C9	C8	H14	53.5°	175.0°
C10	C9	C8	H15	68.2°	55.0°
C10	C9	C14	H17	174.9°	180.0°
C10	C9	C14	H18	66.4°	60.0°
C9	C10	C11	H23	180.0°	60.0°
C9	C10	C11	H24	60.6°	180.0°
C9	C10	H25	H26	119.3°	120.0°
C12	C13	C14	C9	51.9°	60.0°
C12	C13	C14	H19	120.4°	119.9°
C12	C13	C14	H20	120.4°	120.0°
C12	C13	C14	H17	172.5°	180.0°
C12	C13	C14	H18	68.8°	60.0°
C12	C13	H19	H20	118.8°	120.0°
C13	C12	H21	H22	119.3°	119.9°
C13	C12	C11	H23	175.8°	60.0°
C13	C12	C11	H24	64.9°	180.0°
N	C	C1	H5	121.3°	120.0°
N	C	C1	H6	121.3°	120.0°
N	C	C1	C2	46.0°	180.0°
N	C	C1	H3	74.8°	60.0°
N	C	C1	H4	166.8°	60.0°
N	C	H5	H6	115.9°	120.0°
C	N	H7	H8	120.0°	124.0°
C8	C9	C14	H16	118.5°	120.0°
C8	C9	C14	C13	178.4°	180.0°
C9	C8	O1	H14	119.1°	120.0°
C9	C8	O1	H15	119.1°	120.0°
C9	C8	O1	C7	173.4°	179.9°
C9	C8	H14	H15	122.6°	120.0°
C8	C9	C14	H17	60.9°	60.0°
C8	C9	C14	H18	57.8°	60.0°
C8	C9	C10	H25	59.4°	60.0°
C8	C9	C10	H26	60.2°	60.0°
C9	C14	C13	H17	120.6°	120.0°
C9	C14	C13	H18	120.6°	120.0°
C14	C9	C8	O1	65.4°	175.0°
C14	C9	C8	H14	175.5°	55.0°
C14	C9	C8	H15	53.7°	65.0°
C9	C14	H17	H18	118.0°	120.0°
C9	C14	C13	H19	172.2°	60.0°
C9	C14	C13	H20	68.5°	180.0°
C14	C9	C10	H25	177.6°	60.0°
C14	C9	C10	H26	62.9°	180.0°
C	C1	C2	H3	120.8°	120.0°
C	C1	C2	H4	120.8°	120.0°
C	C1	C2	O	61.3°	65.0°
C	C1	C2	C3	172.5°	175.0°
C	C1	C2	H2	55.1°	55.0°
C	C1	H3	H4	117.5°	120.0°
C1	C	H5	H6	115.9°	120.0°
C1	C	N	H7	180.0°	180.0°
C1	C	N	H8	60.0°	56.0°
C13	C14	C9	H16	63.1°	60.0°
C13	C14	H17	H18	118.0°	120.0°
C14	C13	H19	H20	118.9°	120.0°
C14	C13	C12	H21	69.2°	180.0°
C14	C13	C12	H22	171.2°	60.1°
C8	O1	C7	C15	1.6°	180.0°
C8	O1	C7	C6	178.0°	0.1°
O1	C8	H14	H15	122.6°	120.0°
O1	C8	C9	H16	52.9°	55.0°
C1	C2	O	C3	127.2°	120.0°
C1	C2	O	H2	115.7°	120.0°
C1	C2	C3	C15	51.6°	100.3°
C1	C2	C3	H2	117.5°	119.9°
C1	C2	C3	C4	131.9°	80.0°
C1	C2	O	H1	180.0°	60.0°
C2	C1	H3	H4	117.6°	120.0°
C2	C1	C	H5	167.3°	60.0°
C2	C1	C	H6	75.3°	60.0°
O	C2	C3	C15	73.2°	139.7°
O	C2	C3	H2	117.7°	120.0°
O	C2	C3	C4	103.4°	40.0°
O	C2	C1	H3	59.5°	175.0°
O	C2	C1	H4	177.9°	55.0°
O1	C7	C15	C6	179.7°	179.9°
O1	C7	C15	C3	178.9°	179.9°
O1	C7	C6	C5	179.5°	179.9°
O1	C7	C15	H10	1.2°	0.0°
O1	C7	C6	H11	0.5°	0.1°
C7	O1	C8	H14	67.5°	60.0°
C7	O1	C8	H15	54.2°	60.0°
C7	C15	C3	H10	180.0°	179.9°
C7	C15	C3	C2	174.8°	180.0°
C7	C15	C3	C4	1.8°	0.3°
C15	C7	C6	C5	0.2°	0.0°
C15	C7	C6	H11	179.8°	180.0°
C15	C3	C2	C4	176.6°	179.7°
C3	C15	C7	C6	1.5°	0.0°
C15	C3	C4	C5	0.4°	0.6°
C15	C3	C2	H2	169.1°	19.7°
C15	C3	C4	H13	179.6°	179.7°
C2	C3	C4	C5	176.3°	179.7°
C3	C2	O	H1	52.8°	60.0°
C3	C2	C1	H3	66.7°	55.0°
C3	C2	C1	H4	51.8°	65.0°
C2	C3	C15	H10	5.2°	0.1°
C2	C3	C4	H13	3.7°	0.0°
C7	C6	C5	H11	180.0°	179.9°
C7	C6	C5	C4	1.6°	0.3°
C6	C7	C15	H10	178.5°	179.9°
C7	C6	C5	H12	178.4°	179.9°
C3	C4	C5	C6	1.3°	0.6°
C3	C4	C5	H13	180.0°	179.7°
C4	C3	C2	H2	14.3°	160.0°
C4	C3	C15	H10	178.2°	179.8°
C3	C4	C5	H12	178.7°	179.8°
C6	C5	C4	H12	180.0°	179.7°
C6	C5	C4	H13	178.7°	179.8°
C4	C5	C6	H11	178.4°	179.7°
H1	O	C2	H2	64.3°	180.0°
H2	C2	C1	H3	175.8°	64.9°
H2	C2	C1	H4	65.7°	175.0°
H3	C1	C	H5	46.5°	180.0°
H3	C1	C	H6	163.9°	60.0°
H4	C1	C	H5	71.9°	60.0°
H4	C1	C	H6	45.5°	180.0°
H5	C	N	H7	58.7°	60.0°
H5	C	N	H8	61.3°	176.0°
H6	C	N	H7	58.7°	60.0°
H6	C	N	H8	178.7°	64.0°
H11	C6	C5	H12	1.6°	0.0°
H12	C5	C4	H13	1.3°	0.1°
H14	C8	C9	H16	66.2°	65.0°
H15	C8	C9	H16	172.0°	175.0°
H16	C9	C14	H17	57.5°	60.0°
H16	C9	C14	H18	176.3°	180.0°
H16	C9	C10	H25	60.4°	NaN°
H16	C9	C10	H26	179.9°	60.0°
H17	C14	C13	H19	67.1°	60.0°
H17	C14	C13	H20	52.1°	60.0°
H18	C14	C13	H19	51.6°	180.0°
H18	C14	C13	H20	170.8°	60.0°
H19	C13	C12	H21	51.2°	60.0°
H19	C13	C12	H22	68.4°	NaN°
H20	C13	C12	H21	170.4°	60.0°
H20	C13	C12	H22	50.8°	60.0°
H21	C12	C11	H23	55.6°	60.0°
H21	C12	C11	H24	174.9°	60.0°
H22	C12	C11	H23	64.0°	180.0°
H22	C12	C11	H24	55.4°	60.0°
H23	C11	C10	H25	59.7°	180.0°
H23	C11	C10	H26	59.8°	60.0°
H24	C11	C10	H25	59.6°	60.0°
H24	C11	C10	H26	179.2°	60.0°

Release date:	2015-04-15
Definition date:	2014-11-12
Last modified:	2015-04-10
Release status:	REL
Processing site:	RCSB
Derived from:	4RSC