45V

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C3	C4	sing	1.53Å	1.53Å
C6	C5	sing	1.51Å	1.50Å
O1	C5	doub	1.21Å	1.22Å
C5	N1	sing	1.35Å	1.36Å
C7	N1	sing	1.39Å	1.38Å
C7	C8	doub	1.34Å	1.33Å
N1	C4	sing	1.47Å	1.48Å
C4	C14	sing	1.51Å	1.52Å
C8	C9	sing	1.48Å	1.44Å
C14	C9	doub	1.40Å	1.41Å	Aromatic
C14	C13	sing	1.38Å	1.39Å	Aromatic
C9	C10	sing	1.39Å	1.40Å	Aromatic
C13	C12	doub	1.38Å	1.39Å	Aromatic
C10	C11	doub	1.38Å	1.38Å	Aromatic
C12	C11	sing	1.38Å	1.38Å	Aromatic
C4	H1	sing	1.09Å	1.10Å
C6	H2	sing	1.09Å	1.10Å
C6	H3	sing	1.09Å	1.10Å
C6	H4	sing	1.09Å	1.10Å
C7	H5	sing	1.08Å	1.08Å
C8	H6	sing	1.08Å	1.08Å
C10	H7	sing	1.08Å	1.08Å
C11	H8	sing	1.08Å	1.08Å
C12	H9	sing	1.08Å	1.08Å
C13	H10	sing	1.08Å	1.08Å
C3	H11	sing	1.09Å	1.10Å
C3	H12	sing	1.09Å	1.10Å
C3	C1	sing	1.51Å	127.78Å
C1	N2	sing	1.35Å	0.00Å
C1	O2	doub	1.21Å	0.00Å
N2	C2	sing	1.46Å	0.00Å
N2	C15	sing	1.46Å	0.00Å
C2	H13	sing	1.09Å	0.00Å
C2	H14	sing	1.09Å	0.00Å
C2	H15	sing	1.09Å	0.00Å
C15	H16	sing	1.09Å	0.00Å
C15	H17	sing	1.09Å	0.00Å
C15	H18	sing	1.09Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C3	C4	N1	111.6°	109.7°
C3	C4	C14	109.3°	109.5°
C3	C4	H1	107.5°	109.6°
C4	C3	H11	98.0°	109.5°
C4	C3	H12	98.1°	109.5°
C4	C3	C1	152.0°	109.4°
C6	C5	O1	121.7°	120.0°
C6	C5	N1	117.4°	120.0°
C5	C6	H2	109.5°	109.5°
C5	C6	H3	109.5°	109.5°
C5	C6	H4	109.5°	109.4°
O1	C5	N1	121.0°	120.0°
C5	N1	C7	121.9°	120.2°
C5	N1	C4	118.8°	120.1°
N1	C7	C8	122.5°	119.5°
C7	N1	C4	119.2°	119.7°
N1	C7	H5	118.8°	120.2°
C7	C8	C9	121.5°	119.3°
C8	C7	H5	118.7°	120.3°
C7	C8	H6	119.2°	120.3°
N1	C4	C14	112.5°	109.0°
N1	C4	H1	108.1°	109.6°
C4	C14	C9	119.3°	119.3°
C4	C14	C13	121.0°	120.7°
C14	C4	H1	107.7°	109.5°
C8	C9	C14	119.1°	119.3°
C8	C9	C10	122.1°	120.9°
C9	C8	H6	119.2°	120.4°
C9	C14	C13	119.6°	120.0°
C14	C9	C10	118.7°	119.8°
C14	C13	C12	120.7°	120.0°
C14	C13	H10	119.6°	120.0°
C9	C10	C11	120.8°	119.7°
C9	C10	H7	119.6°	120.1°
C13	C12	C11	120.0°	120.4°
C13	C12	H9	120.0°	119.8°
C12	C13	H10	119.7°	120.0°
C10	C11	C12	120.1°	120.2°
C11	C10	H7	119.6°	120.2°
C10	C11	H8	119.9°	119.9°
C12	C11	H8	120.0°	119.9°
C11	C12	H9	120.0°	119.8°
H2	C6	H3	109.5°	109.5°
H2	C6	H4	109.5°	109.5°
H3	C6	H4	109.5°	109.4°
H11	C3	H12	109.5°	109.5°
H11	C3	C1	98.0°	109.4°
H12	C3	C1	98.0°	109.5°
C3	C1	N2	90.0°	120.0°
C3	C1	O2	90.0°	120.0°
N2	C1	O2	90.0°	120.0°
C1	N2	C2	90.0°	120.0°
C1	N2	C15	90.0°	120.0°
C2	N2	C15	90.0°	120.0°
N2	C2	H13	90.0°	109.5°
N2	C2	H14	90.0°	109.5°
N2	C2	H15	90.0°	109.5°
N2	C15	H16	90.0°	109.4°
N2	C15	H17	90.0°	109.4°
N2	C15	H18	90.0°	109.4°
H13	C2	H14	90.0°	109.5°
H13	C2	H15	90.0°	109.5°
H14	C2	H15	90.0°	109.4°
H16	C15	H17	90.0°	109.4°
H16	C15	H18	90.0°	109.5°
H17	C15	H18	90.0°	109.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C3	C4	N1	C5	82.0°	103.9°
C3	C4	N1	C7	94.8°	76.1°
C3	C4	N1	C14	123.3°	119.9°
C3	C4	N1	H1	118.0°	120.3°
C3	C4	C14	H1	116.5°	120.2°
C3	C4	C14	C9	102.0°	92.7°
C3	C4	C14	C13	74.9°	87.2°
C4	C3	H11	H12	101.5°	120.1°
C4	C3	H11	C1	157.0°	120.0°
C4	C3	H12	C1	157.0°	120.0°
C4	C3	C1	N2	90.0°	180.0°
C4	C3	C1	O2	90.0°	0.0°
C6	C5	O1	N1	179.4°	179.9°
C6	C5	N1	C7	6.9°	0.0°
C6	C5	N1	C4	176.4°	180.0°
C5	C6	H2	H3	120.0°	120.0°
C5	C6	H2	H4	120.0°	120.0°
C5	C6	H3	H4	120.0°	119.9°
O1	C5	N1	C7	172.5°	180.0°
O1	C5	N1	C4	4.2°	0.0°
O1	C5	C6	H2	0.0°	120.0°
O1	C5	C6	H3	120.0°	0.1°
O1	C5	C6	H4	120.0°	120.0°
C5	N1	C7	C4	176.7°	180.0°
C5	N1	C7	C8	163.6°	147.6°
C5	N1	C4	C14	154.7°	136.3°
C5	N1	C4	H1	36.0°	16.4°
N1	C5	C6	H2	179.4°	60.0°
N1	C5	C6	H3	60.6°	180.0°
N1	C5	C6	H4	59.4°	60.0°
C5	N1	C7	H5	16.4°	32.3°
N1	C7	C8	H5	180.0°	179.9°
C7	N1	C4	C14	28.5°	43.7°
N1	C7	C8	C9	2.3°	1.3°
C7	N1	C4	H1	147.2°	163.6°
N1	C7	C8	H6	177.6°	178.8°
C8	C7	N1	C4	19.6°	32.4°
C7	C8	C9	H6	180.0°	179.9°
C7	C8	C9	C14	3.7°	14.0°
C7	C8	C9	C10	172.9°	167.1°
N1	C4	C14	H1	119.0°	119.9°
N1	C4	C14	C9	22.6°	27.3°
N1	C4	C14	C13	160.5°	152.9°
C4	N1	C7	H5	160.3°	147.7°
N1	C4	C3	H11	94.9°	54.5°
N1	C4	C3	H12	154.1°	174.6°
N1	C4	C3	C1	29.6°	65.5°
C4	C14	C9	C8	7.6°	0.9°
C4	C14	C9	C13	176.9°	179.9°
C4	C14	C9	C10	175.8°	177.9°
C4	C14	C13	C12	176.0°	179.0°
C4	C14	C13	H10	4.0°	1.1°
C14	C4	C3	H11	30.2°	65.1°
C14	C4	C3	H12	80.8°	55.0°
C14	C4	C3	C1	154.7°	175.0°
C8	C9	C14	C10	176.7°	178.8°
C8	C9	C14	C13	175.5°	179.2°
C8	C9	C10	C11	175.7°	179.4°
C9	C8	C7	H5	177.6°	178.8°
C8	C9	C10	H7	4.3°	0.5°
C9	C14	C13	C12	0.8°	0.9°
C14	C9	C10	C11	0.9°	1.7°
C9	C14	C4	H1	141.5°	147.1°
C14	C9	C8	H6	176.3°	165.9°
C14	C9	C10	H7	179.1°	178.3°
C9	C14	C13	H10	179.1°	179.0°
C13	C14	C9	C10	1.2°	2.0°
C14	C13	C12	H10	180.0°	179.9°
C14	C13	C12	C11	0.1°	0.4°
C13	C14	C4	H1	41.6°	33.0°
C14	C13	C12	H9	179.9°	179.7°
C9	C10	C11	H7	180.0°	180.0°
C9	C10	C11	C12	0.2°	0.5°
C10	C9	C8	H6	7.1°	12.9°
C9	C10	C11	H8	179.8°	179.6°
C13	C12	C11	C10	0.2°	0.6°
C13	C12	C11	H9	180.0°	179.9°
C13	C12	C11	H8	179.8°	179.3°
C10	C11	C12	H8	180.0°	180.0°
C10	C11	C12	H9	179.8°	179.5°
C12	C11	C10	H7	179.8°	179.6°
C11	C12	C13	H10	179.8°	179.7°
H1	C4	C3	H11	146.8°	174.8°
H1	C4	C3	H12	35.7°	65.1°
H1	C4	C3	C1	88.7°	54.9°
H2	C6	H3	H4	120.0°	120.0°
H5	C7	C8	H6	2.4°	1.1°
H7	C10	C11	H8	0.2°	0.4°
H8	C11	C12	H9	0.2°	0.5°
H9	C12	C13	H10	0.1°	0.2°
H11	C3	H12	C1	101.5°	120.0°
H11	C3	C1	N2	90.0°	60.0°
H11	C3	C1	O2	90.0°	120.0°
H12	C3	C1	N2	90.0°	60.0°
H12	C3	C1	O2	90.0°	120.0°
C3	C1	N2	O2	90.0°	180.0°
C3	C1	N2	C2	90.0°	180.0°
C3	C1	N2	C15	90.0°	0.0°
C1	N2	C2	C15	90.0°	180.0°
C1	N2	C2	H13	90.0°	90.0°
C1	N2	C2	H14	90.0°	150.0°
C1	N2	C2	H15	90.0°	30.0°
C1	N2	C15	H16	90.0°	0.0°
C1	N2	C15	H17	90.0°	119.9°
C1	N2	C15	H18	90.0°	120.0°
O2	C1	N2	C2	90.0°	0.0°
O2	C1	N2	C15	90.0°	180.0°
N2	C2	H13	H14	90.0°	120.0°
N2	C2	H13	H15	90.0°	120.1°
N2	C2	H14	H15	90.0°	120.0°
C2	N2	C15	H16	90.0°	180.0°
C2	N2	C15	H17	90.0°	60.1°
C2	N2	C15	H18	90.0°	60.0°
C15	N2	C2	H13	90.0°	90.0°
C15	N2	C2	H14	90.0°	30.0°
C15	N2	C2	H15	90.0°	150.0°
N2	C15	H16	H17	90.0°	119.9°
N2	C15	H16	H18	90.0°	120.0°
N2	C15	H17	H18	90.0°	120.0°
H13	C2	H14	H15	90.0°	120.0°
H16	C15	H17	H18	90.0°	120.1°

Release date:	2016-02-17
Definition date:	2015-02-10
Last modified:	2016-02-12
Release status:	REL
Processing site:	EBI
Derived from:	4Y3N