47H

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C10	sing	1.44Å	1.43Å
O1	C7	sing	1.37Å	1.38Å
C10	O	sing	1.44Å	1.43Å
C6	C7	sing	1.38Å	1.38Å	Aromatic
C6	C5	doub	1.39Å	1.40Å	Aromatic
C7	C8	doub	1.39Å	1.37Å	Aromatic
O	C8	sing	1.36Å	1.38Å
C1	C5	sing	1.48Å	1.45Å
C5	C4	sing	1.40Å	1.41Å	Aromatic
C8	C9	sing	1.39Å	1.38Å	Aromatic
C9	C4	doub	1.38Å	1.40Å	Aromatic
C4	N	sing	1.40Å	1.39Å
C6	H1	sing	1.08Å	1.08Å
C9	H2	sing	1.08Å	1.08Å
C1	C2	doub	1.33Å	11.64Å
C2	C3	sing	1.51Å	0.00Å
N	C3	sing	1.47Å	12.45Å
C3	C11	sing	1.53Å	0.00Å
C3	C12	sing	1.53Å	0.00Å
C10	H3	sing	1.09Å	1.10Å
C10	H4	sing	1.09Å	1.10Å
N	H5	sing	0.97Å	1.00Å
C2	H7	sing	1.08Å	0.00Å
C11	H8	sing	1.09Å	0.00Å
C11	H9	sing	1.09Å	0.00Å
C11	H10	sing	1.09Å	0.00Å
C12	H11	sing	1.09Å	0.00Å
C12	H12	sing	1.09Å	0.00Å
C12	H13	sing	1.09Å	0.00Å
C1	C13	sing	1.51Å	11.64Å
C13	H6	sing	1.09Å	0.00Å
C13	H14	sing	1.09Å	0.00Å
C13	H15	sing	1.09Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C10	O1	C7	105.6°	105.4°
O1	C10	O	108.4°	103.8°
O1	C10	H3	109.7°	110.6°
O1	C10	H4	109.7°	110.7°
O1	C7	C6	128.3°	131.2°
O1	C7	C8	110.2°	108.6°
C10	O	C8	105.6°	105.5°
O	C10	H3	109.7°	110.6°
O	C10	H4	109.7°	110.6°
C7	C6	C5	118.5°	119.7°
C6	C7	C8	121.6°	120.3°
C7	C6	H1	120.7°	120.1°
C6	C5	C1	123.6°	121.4°
C6	C5	C4	119.7°	119.9°
C5	C6	H1	120.8°	120.2°
C7	C8	O	110.1°	108.6°
C7	C8	C9	121.6°	120.2°
O	C8	C9	128.2°	131.1°
C1	C5	C4	116.7°	118.7°
C5	C1	C2	69.2°	119.7°
C5	C1	C13	69.2°	120.1°
C5	C4	C9	120.5°	120.2°
C5	C4	N	119.0°	118.1°
C8	C9	C4	118.1°	119.8°
C8	C9	H2	120.9°	120.1°
C9	C4	N	120.5°	121.7°
C4	C9	H2	121.0°	120.1°
C4	N	C3	52.0°	118.3°
C4	N	H5	121.3°	120.9°
C1	C2	C3	90.0°	121.1°
C1	C2	H7	90.0°	119.4°
C2	C1	C13	0.0°	120.1°
C2	C3	N	90.0°	109.9°
C2	C3	C11	90.0°	109.4°
C2	C3	C12	90.0°	109.4°
C3	C2	H7	90.0°	119.4°
N	C3	C11	90.0°	109.3°
N	C3	C12	90.0°	109.4°
C3	N	H5	121.3°	120.9°
C11	C3	C12	90.0°	109.3°
C3	C11	H8	90.0°	109.5°
C3	C11	H9	90.0°	109.4°
C3	C11	H10	90.0°	109.5°
C3	C12	H11	90.0°	109.5°
C3	C12	H12	90.0°	109.5°
C3	C12	H13	90.0°	109.5°
H3	C10	H4	109.5°	110.5°
H8	C11	H9	90.0°	109.5°
H8	C11	H10	90.0°	109.5°
H9	C11	H10	90.0°	109.5°
H11	C12	H12	90.0°	109.5°
H11	C12	H13	90.0°	109.5°
H12	C12	H13	90.0°	109.4°
C1	C13	H6	90.0°	109.5°
C1	C13	H14	90.0°	109.5°
C1	C13	H15	90.0°	109.5°
H6	C13	H14	90.0°	109.4°
H6	C13	H15	90.0°	109.5°
H14	C13	H15	90.0°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C10	O	H3	119.8°	118.6°
O1	C10	O	H4	119.8°	118.7°
C10	O1	C7	C6	179.6°	162.7°
C10	O1	C7	C8	0.4°	17.3°
O1	C10	O	C8	2.5°	27.3°
O1	C10	H3	H4	120.5°	122.9°
C7	O1	C10	O	1.3°	27.2°
O1	C7	C6	C8	180.0°	179.9°
O1	C7	C6	C5	179.6°	180.0°
O1	C7	C8	O	2.0°	0.1°
O1	C7	C8	C9	179.5°	179.7°
O1	C7	C6	H1	0.4°	0.1°
C7	O1	C10	H3	118.5°	91.4°
C7	O1	C10	H4	121.2°	145.8°
C10	O	C8	C7	2.8°	17.4°
C10	O	C8	C9	178.9°	162.4°
O	C10	H3	H4	120.5°	122.7°
C7	C6	C5	H1	180.0°	179.9°
C6	C7	C8	O	177.9°	180.0°
C7	C6	C5	C1	179.0°	179.6°
C7	C6	C5	C4	0.1°	0.1°
C6	C7	C8	C9	0.5°	0.2°
C5	C6	C7	C8	0.5°	0.0°
C6	C5	C1	C4	179.1°	179.7°
C6	C5	C4	C9	0.8°	0.0°
C6	C5	C4	N	178.4°	179.7°
C6	C5	C1	C2	64.7°	164.7°
C6	C5	C1	C13	64.7°	15.2°
C7	C8	O	C9	178.3°	179.8°
C7	C8	C9	C4	0.1°	0.3°
C8	C7	C6	H1	179.5°	179.9°
C7	C8	C9	H2	179.8°	180.0°
O	C8	C9	C4	178.3°	179.9°
O	C8	C9	H2	1.7°	0.2°
C8	O	C10	H3	117.3°	91.3°
C8	O	C10	H4	122.3°	146.0°
C1	C5	C4	C9	178.4°	179.7°
C1	C5	C4	N	2.4°	0.5°
C1	C5	C6	H1	1.1°	0.3°
C5	C1	C2	C13	90.0°	180.0°
C5	C1	C2	C3	90.0°	0.7°
C5	C1	C2	H7	90.0°	179.4°
C5	C1	C13	H6	90.0°	90.0°
C5	C1	C13	H14	90.0°	150.0°
C5	C1	C13	H15	90.0°	30.0°
C5	C4	C9	C8	0.8°	0.2°
C5	C4	C9	N	179.2°	179.7°
C4	C5	C6	H1	179.8°	180.0°
C5	C4	C9	H2	179.2°	179.9°
C4	C5	C1	C2	114.5°	15.5°
C5	C4	N	C3	82.1°	30.4°
C5	C4	N	H5	25.1°	149.6°
C4	C5	C1	C13	114.5°	164.5°
C8	C9	C4	H2	180.0°	179.7°
C8	C9	C4	N	178.4°	180.0°
C9	C4	N	C3	98.7°	149.3°
C9	C4	N	H5	154.1°	30.7°
N	C4	C9	H2	1.6°	0.3°
C4	N	C3	C2	90.0°	43.6°
C4	N	C3	H5	107.2°	180.0°
C4	N	C3	C11	90.0°	163.8°
C4	N	C3	C12	90.0°	76.5°
C1	C2	C3	H7	90.0°	180.0°
C1	C2	C3	N	90.0°	28.6°
C1	C2	C3	C11	90.0°	148.7°
C1	C2	C3	C12	90.0°	91.5°
C2	C1	C13	H6	90.0°	90.0°
C2	C1	C13	H14	90.0°	30.0°
C2	C1	C13	H15	90.0°	149.9°
C2	C3	N	C11	90.0°	120.1°
C2	C3	N	C12	90.0°	120.2°
C2	C3	C11	C12	90.0°	119.8°
C2	C3	N	H5	90.0°	136.4°
C2	C3	C11	H8	90.0°	179.5°
C2	C3	C11	H9	90.0°	59.5°
C2	C3	C11	H10	90.0°	60.4°
C2	C3	C12	H11	90.0°	60.4°
C2	C3	C12	H12	90.0°	59.6°
C2	C3	C12	H13	90.0°	179.5°
C3	C2	C1	C13	90.0°	179.3°
N	C3	C11	C12	90.0°	119.8°
N	C3	C2	H7	90.0°	151.4°
N	C3	C11	H8	90.0°	60.0°
N	C3	C11	H9	90.0°	180.0°
N	C3	C11	H10	90.0°	60.0°
N	C3	C12	H11	90.0°	60.0°
N	C3	C12	H12	90.0°	179.9°
N	C3	C12	H13	90.0°	60.0°
C11	C3	N	H5	90.0°	16.3°
C11	C3	C2	H7	90.0°	31.3°
C3	C11	H8	H9	90.0°	120.0°
C3	C11	H8	H10	90.0°	120.0°
C3	C11	H9	H10	90.0°	120.0°
C11	C3	C12	H11	90.0°	179.8°
C11	C3	C12	H12	90.0°	60.2°
C11	C3	C12	H13	90.0°	59.7°
C12	C3	N	H5	90.0°	103.5°
C12	C3	C2	H7	90.0°	88.4°
C12	C3	C11	H8	90.0°	59.7°
C12	C3	C11	H9	90.0°	60.3°
C12	C3	C11	H10	90.0°	179.8°
C3	C12	H11	H12	90.0°	120.0°
C3	C12	H11	H13	90.0°	120.1°
C3	C12	H12	H13	90.0°	120.0°
H7	C2	C1	C13	90.0°	0.7°
H8	C11	H9	H10	90.0°	120.0°
H11	C12	H12	H13	90.0°	120.0°
C1	C13	H6	H14	90.0°	120.0°
C1	C13	H6	H15	90.0°	120.0°
C1	C13	H14	H15	90.0°	120.0°
H6	C13	H14	H15	90.0°	120.0°

Release date:	2016-02-17
Definition date:	2015-02-11
Last modified:	2016-02-12
Release status:	REL
Processing site:	EBI
Derived from:	4Y4B